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Gromacs - Historia wersji
2024-03-29T13:28:45Z
Historia wersji tej strony wiki
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https://kdm.wcss.pl/w/index.php?title=Gromacs&diff=5913&oldid=prev
Adamprz o 10:56, 20 lis 2018
2018-11-20T10:56:03Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← poprzednia wersja</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Wersja z 10:56, 20 lis 2018</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1" >Linia 1:</td>
<td colspan="2" class="diff-lineno">Linia 1:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><small>< [[Podręcznik użytkownika KDM]] < [[Oprogramowanie KDM]] < [[Oprogramowanie naukowe]]</small></div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><small>< [[Podręcznik użytkownika KDM]] < [[Oprogramowanie KDM]] < [[Oprogramowanie naukowe]]</small></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>{{aplikacja|nazwa=Gromacs|logo=[[Plik:gromacs-logo.gif|240px]]|serwer=[[Bem]]|wersja3=5.1.1 |wersja2='''5.0.4''' |wersja=4.6.7 }}</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>{{aplikacja|nazwa=Gromacs|logo=[[Plik:gromacs-logo.gif|240px]]|serwer=[[Bem]]<ins class="diffchange diffchange-inline">| wersja4=2018.4 </ins>|wersja3=5.1.1 |wersja2='''5.0.4''' |wersja=4.6.7 }}</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''Gromacs''' (GROningen MAchine for Chemical Simulations) - pakiet oprogramowania chemicznego przeznaczony do symulacji dynamiki molekularnej. Program zaprojektowany został z myślą o molekułach biochemicznych (np. proteiny, lipidy), ale z powodzeniem wykorzystywany jest także do badania systemów nie-biologicznych, np. polimerów.</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''Gromacs''' (GROningen MAchine for Chemical Simulations) - pakiet oprogramowania chemicznego przeznaczony do symulacji dynamiki molekularnej. Program zaprojektowany został z myślą o molekułach biochemicznych (np. proteiny, lipidy), ale z powodzeniem wykorzystywany jest także do badania systemów nie-biologicznych, np. polimerów.</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
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Adamprz
https://kdm.wcss.pl/w/index.php?title=Gromacs&diff=5406&oldid=prev
Justa: /* Środowisko aplikacji */
2016-02-23T13:14:41Z
<p><span dir="auto"><span class="autocomment">Środowisko aplikacji</span></span></p>
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Wersja z 13:14, 23 lut 2016</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l57" >Linia 57:</td>
<td colspan="2" class="diff-lineno">Linia 57:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>Aby załadować środowisko konkretnej wersji należy skorzystać z odpowiedniego polecenia, np:</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>Aby załadować środowisko konkretnej wersji należy skorzystać z odpowiedniego polecenia, np:</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> > module load gromacs/4.<del class="diffchange diffchange-inline">5</del>.<del class="diffchange diffchange-inline">3</del>-<del class="diffchange diffchange-inline">s</del></div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> > module load gromacs/4.<ins class="diffchange diffchange-inline">6</ins>.<ins class="diffchange diffchange-inline">7</ins>-<ins class="diffchange diffchange-inline">intel15.0</ins></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> > module load gromacs/<del class="diffchange diffchange-inline">4</del>.<del class="diffchange diffchange-inline">5</del>.<del class="diffchange diffchange-inline">3</del>-<del class="diffchange diffchange-inline">d</del></div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> > module load gromacs/<ins class="diffchange diffchange-inline">5</ins>.<ins class="diffchange diffchange-inline">0</ins>.<ins class="diffchange diffchange-inline">4</ins>-<ins class="diffchange diffchange-inline">intel15.0</ins></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> > module load gromacs/<del class="diffchange diffchange-inline">4</del>.<del class="diffchange diffchange-inline">5</del>.<del class="diffchange diffchange-inline">5</del>-<del class="diffchange diffchange-inline">s</del></div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> > module load gromacs/<ins class="diffchange diffchange-inline">5</ins>.<ins class="diffchange diffchange-inline">1</ins>.<ins class="diffchange diffchange-inline">1</ins>-<ins class="diffchange diffchange-inline">intel15.0</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>W celu sprawdzenia jakie moduły są dostępne należy skorzystać z polecenia</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>W celu sprawdzenia jakie moduły są dostępne należy skorzystać z polecenia</div></td></tr>
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Justa
https://kdm.wcss.pl/w/index.php?title=Gromacs&diff=5405&oldid=prev
Justa o 13:09, 23 lut 2016
2016-02-23T13:09:13Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Wersja z 13:09, 23 lut 2016</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1" >Linia 1:</td>
<td colspan="2" class="diff-lineno">Linia 1:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><small>< [[Podręcznik użytkownika KDM]] < [[Oprogramowanie KDM]] < [[Oprogramowanie naukowe]]</small></div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><small>< [[Podręcznik użytkownika KDM]] < [[Oprogramowanie KDM]] < [[Oprogramowanie naukowe]]</small></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>{{aplikacja|nazwa=Gromacs|logo=[[Plik:gromacs-logo.gif|240px]]|serwer=[[<del class="diffchange diffchange-inline">Supernova</del>]]|wersja3=<del class="diffchange diffchange-inline">4</del>.<del class="diffchange diffchange-inline">5</del>.<del class="diffchange diffchange-inline">3 (single, double, seq, MPI)</del>|wersja2=<del class="diffchange diffchange-inline">4</del>.<del class="diffchange diffchange-inline">5</del>.<del class="diffchange diffchange-inline">5 (single, double, seq, MPI)</del>|wersja=4.6.<del class="diffchange diffchange-inline">3 (single)</del>}}</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>{{aplikacja|nazwa=Gromacs|logo=[[Plik:gromacs-logo.gif|240px]]|serwer=[[<ins class="diffchange diffchange-inline">Bem</ins>]]|wersja3=<ins class="diffchange diffchange-inline">5</ins>.<ins class="diffchange diffchange-inline">1</ins>.<ins class="diffchange diffchange-inline">1 </ins>|wersja2=<ins class="diffchange diffchange-inline">'''5</ins>.<ins class="diffchange diffchange-inline">0</ins>.<ins class="diffchange diffchange-inline">4''' </ins>|wersja=4.6.<ins class="diffchange diffchange-inline">7 </ins>}}</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''Gromacs''' (GROningen MAchine for Chemical Simulations) - pakiet oprogramowania chemicznego przeznaczony do symulacji dynamiki molekularnej. Program zaprojektowany został z myślą o molekułach biochemicznych (np. proteiny, lipidy), ale z powodzeniem wykorzystywany jest także do badania systemów nie-biologicznych, np. polimerów.</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''Gromacs''' (GROningen MAchine for Chemical Simulations) - pakiet oprogramowania chemicznego przeznaczony do symulacji dynamiki molekularnej. Program zaprojektowany został z myślą o molekułach biochemicznych (np. proteiny, lipidy), ale z powodzeniem wykorzystywany jest także do badania systemów nie-biologicznych, np. polimerów.</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
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Justa
https://kdm.wcss.pl/w/index.php?title=Gromacs&diff=5404&oldid=prev
Justa o 13:07, 23 lut 2016
2016-02-23T13:07:48Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Wersja z 13:07, 23 lut 2016</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1" >Linia 1:</td>
<td colspan="2" class="diff-lineno">Linia 1:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><small>< [[Podręcznik użytkownika KDM]] < [[Oprogramowanie KDM]] < [[Oprogramowanie naukowe]]</small></div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><small>< [[Podręcznik użytkownika KDM]] < [[Oprogramowanie KDM]] < [[Oprogramowanie naukowe]]</small></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>{{aplikacja|nazwa=Gromacs|logo=[[Plik:gromacs-logo.gif|240px]]|serwer=[[Supernova]]|<del class="diffchange diffchange-inline">wersja5</del>=4.5.3 (single, double, seq, MPI)|<del class="diffchange diffchange-inline">wersja4</del>=4.5.5 (single, double, seq, MPI)|<del class="diffchange diffchange-inline">wersja3</del>=4.6.3 <del class="diffchange diffchange-inline">(single)|wersja2=4.6.5 (single)|wersja=5.0.2 </del>(single)}}</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>{{aplikacja|nazwa=Gromacs|logo=[[Plik:gromacs-logo.gif|240px]]|serwer=[[Supernova]]|<ins class="diffchange diffchange-inline">wersja3</ins>=4.5.3 (single, double, seq, MPI)|<ins class="diffchange diffchange-inline">wersja2</ins>=4.5.5 (single, double, seq, MPI)|<ins class="diffchange diffchange-inline">wersja</ins>=4.6.3 (single)}}</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''Gromacs''' (GROningen MAchine for Chemical Simulations) - pakiet oprogramowania chemicznego przeznaczony do symulacji dynamiki molekularnej. Program zaprojektowany został z myślą o molekułach biochemicznych (np. proteiny, lipidy), ale z powodzeniem wykorzystywany jest także do badania systemów nie-biologicznych, np. polimerów.</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''Gromacs''' (GROningen MAchine for Chemical Simulations) - pakiet oprogramowania chemicznego przeznaczony do symulacji dynamiki molekularnej. Program zaprojektowany został z myślą o molekułach biochemicznych (np. proteiny, lipidy), ale z powodzeniem wykorzystywany jest także do badania systemów nie-biologicznych, np. polimerów.</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
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Justa
https://kdm.wcss.pl/w/index.php?title=Gromacs&diff=5026&oldid=prev
Ask o 12:59, 8 gru 2014
2014-12-08T12:59:19Z
<p></p>
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Wersja z 12:59, 8 gru 2014</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1" >Linia 1:</td>
<td colspan="2" class="diff-lineno">Linia 1:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><small>< [[Podręcznik użytkownika KDM]] < [[Oprogramowanie KDM]] < [[Oprogramowanie naukowe]]</small></div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><small>< [[Podręcznik użytkownika KDM]] < [[Oprogramowanie KDM]] < [[Oprogramowanie naukowe]]</small></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>{{aplikacja|nazwa=Gromacs|logo=[[Plik:gromacs-logo.gif|<del class="diffchange diffchange-inline">210px</del>]]|serwer=[[Supernova]]|wersja5=4.5.3 (single, double, seq, MPI)|wersja4=4.5.5 (single, double, seq, MPI)|wersja3=4.6.3 (single)|wersja2=4.6.5 (single)|wersja=5.0.2 (single)}}</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>{{aplikacja|nazwa=Gromacs|logo=[[Plik:gromacs-logo.gif|<ins class="diffchange diffchange-inline">240px</ins>]]|serwer=[[Supernova]]|wersja5=4.5.3 (single, double, seq, MPI)|wersja4=4.5.5 (single, double, seq, MPI)|wersja3=4.6.3 (single)|wersja2=4.6.5 (single)|wersja=5.0.2 (single)}}</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''Gromacs''' (GROningen MAchine for Chemical Simulations) - pakiet oprogramowania chemicznego przeznaczony do symulacji dynamiki molekularnej. Program zaprojektowany został z myślą o molekułach biochemicznych (np. proteiny, lipidy), ale z powodzeniem wykorzystywany jest także do badania systemów nie-biologicznych, np. polimerów.</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''Gromacs''' (GROningen MAchine for Chemical Simulations) - pakiet oprogramowania chemicznego przeznaczony do symulacji dynamiki molekularnej. Program zaprojektowany został z myślą o molekułach biochemicznych (np. proteiny, lipidy), ale z powodzeniem wykorzystywany jest także do badania systemów nie-biologicznych, np. polimerów.</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
</table>
Ask
https://kdm.wcss.pl/w/index.php?title=Gromacs&diff=5025&oldid=prev
Ask o 12:58, 8 gru 2014
2014-12-08T12:58:57Z
<p></p>
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← poprzednia wersja</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Wersja z 12:58, 8 gru 2014</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1" >Linia 1:</td>
<td colspan="2" class="diff-lineno">Linia 1:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><small>< [[Podręcznik użytkownika KDM]] < [[Oprogramowanie KDM]] < [[Oprogramowanie naukowe]]</small></div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><small>< [[Podręcznik użytkownika KDM]] < [[Oprogramowanie KDM]] < [[Oprogramowanie naukowe]]</small></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>{{aplikacja|nazwa=Gromacs|logo=[[Plik:<del class="diffchange diffchange-inline">Gromacs</del>.<del class="diffchange diffchange-inline">jpg</del>|<del class="diffchange diffchange-inline">120px</del>]]|serwer=[[Supernova]]|wersja5=4.5.3 (single, double, seq, MPI)|wersja4=4.5.5 (single, double, seq, MPI)|wersja3=4.6.3 (single)|wersja2=4.6.5 (single)|wersja=5.0.2 (single)}}</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>{{aplikacja|nazwa=Gromacs|logo=[[Plik:<ins class="diffchange diffchange-inline">gromacs-logo</ins>.<ins class="diffchange diffchange-inline">gif</ins>|<ins class="diffchange diffchange-inline">210px</ins>]]|serwer=[[Supernova]]|wersja5=4.5.3 (single, double, seq, MPI)|wersja4=4.5.5 (single, double, seq, MPI)|wersja3=4.6.3 (single)|wersja2=4.6.5 (single)|wersja=5.0.2 (single)}}</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''Gromacs''' (GROningen MAchine for Chemical Simulations) - pakiet oprogramowania chemicznego przeznaczony do symulacji dynamiki molekularnej. Program zaprojektowany został z myślą o molekułach biochemicznych (np. proteiny, lipidy), ale z powodzeniem wykorzystywany jest także do badania systemów nie-biologicznych, np. polimerów.</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''Gromacs''' (GROningen MAchine for Chemical Simulations) - pakiet oprogramowania chemicznego przeznaczony do symulacji dynamiki molekularnej. Program zaprojektowany został z myślą o molekułach biochemicznych (np. proteiny, lipidy), ale z powodzeniem wykorzystywany jest także do badania systemów nie-biologicznych, np. polimerów.</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
</table>
Ask
https://kdm.wcss.pl/w/index.php?title=Gromacs&diff=4989&oldid=prev
Martach o 10:16, 23 paź 2014
2014-10-23T10:16:23Z
<p></p>
<table class="diff diff-contentalign-left diff-editfont-monospace" data-mw="interface">
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← poprzednia wersja</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Wersja z 10:16, 23 paź 2014</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1" >Linia 1:</td>
<td colspan="2" class="diff-lineno">Linia 1:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><small>< [[Podręcznik użytkownika KDM]] < [[Oprogramowanie KDM]] < [[Oprogramowanie naukowe]]</small></div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><small>< [[Podręcznik użytkownika KDM]] < [[Oprogramowanie KDM]] < [[Oprogramowanie naukowe]]</small></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>{{aplikacja|nazwa=Gromacs|logo=[[Plik:Gromacs.jpg|120px]]|serwer=[[Supernova]]|<del class="diffchange diffchange-inline">wersja</del>=4.5.3 (single, double, seq, MPI)|<del class="diffchange diffchange-inline">wersja2</del>=4.5.5 (single, double, seq, MPI)|wersja3=4.6.3 (single)|<del class="diffchange diffchange-inline">wersja4</del>=4.6.5 (single)|<del class="diffchange diffchange-inline">wersja5</del>=5.0.2 (single)}}</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>{{aplikacja|nazwa=Gromacs|logo=[[Plik:Gromacs.jpg|120px]]|serwer=[[Supernova]]|<ins class="diffchange diffchange-inline">wersja5</ins>=4.5.3 (single, double, seq, MPI)|<ins class="diffchange diffchange-inline">wersja4</ins>=4.5.5 (single, double, seq, MPI)|wersja3=4.6.3 (single)|<ins class="diffchange diffchange-inline">wersja2</ins>=4.6.5 (single)|<ins class="diffchange diffchange-inline">wersja</ins>=5.0.2 (single)}}</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''Gromacs''' (GROningen MAchine for Chemical Simulations) - pakiet oprogramowania chemicznego przeznaczony do symulacji dynamiki molekularnej. Program zaprojektowany został z myślą o molekułach biochemicznych (np. proteiny, lipidy), ale z powodzeniem wykorzystywany jest także do badania systemów nie-biologicznych, np. polimerów.</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''Gromacs''' (GROningen MAchine for Chemical Simulations) - pakiet oprogramowania chemicznego przeznaczony do symulacji dynamiki molekularnej. Program zaprojektowany został z myślą o molekułach biochemicznych (np. proteiny, lipidy), ale z powodzeniem wykorzystywany jest także do badania systemów nie-biologicznych, np. polimerów.</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
</table>
Martach
https://kdm.wcss.pl/w/index.php?title=Gromacs&diff=4988&oldid=prev
Martach o 10:15, 23 paź 2014
2014-10-23T10:15:17Z
<p></p>
<table class="diff diff-contentalign-left diff-editfont-monospace" data-mw="interface">
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← poprzednia wersja</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Wersja z 10:15, 23 paź 2014</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1" >Linia 1:</td>
<td colspan="2" class="diff-lineno">Linia 1:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><small>< [[Podręcznik użytkownika KDM]] < [[Oprogramowanie KDM]] < [[Oprogramowanie naukowe]]</small></div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><small>< [[Podręcznik użytkownika KDM]] < [[Oprogramowanie KDM]] < [[Oprogramowanie naukowe]]</small></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>{{aplikacja|nazwa=Gromacs|logo=[[Plik:Gromacs.jpg|120px]]|serwer=[[Supernova]]|wersja=4.5.3 (single, double, seq, MPI)|wersja2=4.5.5 (single, seq, MPI)}}</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>{{aplikacja|nazwa=Gromacs|logo=[[Plik:Gromacs.jpg|120px]]|serwer=[[Supernova]]|wersja=4.5.3 (single, double, seq, MPI)|wersja2=4.5.5 (single<ins class="diffchange diffchange-inline">, double</ins>, seq, MPI<ins class="diffchange diffchange-inline">)|wersja3=4.6.3 (single)|wersja4=4.6.5 (single)|wersja5=5.0.2 (single</ins>)}}</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''Gromacs''' (GROningen MAchine for Chemical Simulations) - pakiet oprogramowania chemicznego przeznaczony do symulacji dynamiki molekularnej. Program zaprojektowany został z myślą o molekułach biochemicznych (np. proteiny, lipidy), ale z powodzeniem wykorzystywany jest także do badania systemów nie-biologicznych, np. polimerów.</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>'''Gromacs''' (GROningen MAchine for Chemical Simulations) - pakiet oprogramowania chemicznego przeznaczony do symulacji dynamiki molekularnej. Program zaprojektowany został z myślą o molekułach biochemicznych (np. proteiny, lipidy), ale z powodzeniem wykorzystywany jest także do badania systemów nie-biologicznych, np. polimerów.</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
<tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l9" >Linia 9:</td>
<td colspan="2" class="diff-lineno">Linia 9:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Gromacs w WCSS ==</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Gromacs w WCSS ==</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">Gromacs umożliwia obliczenia równoległe przy użyciu standardowych bibliotek [[MPI]].</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"></del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">Na klastrze [[Supernova]] dostępny jest </del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">* Gromacs '''4.5.3''' </del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">** skompilowany kompilatorami Intela w wersji sekwencyjnej i równoległej z wykorzystaniem trybu float i double. Wszystkie wersje równoległe korzystają z bibliotek MPI (MVAPICH2) i sieci InfiniBand. </del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">** Programy znajdują się w katalogach (odpowiednio do wersji):</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"> /usr/local/gromacs/4.5.3-double/ - wersja sekwencyjna podwójnej precyzji</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"> /usr/local/gromacs/4.5.3-double-mpi/ - wersja równoległa podwójnej precyzji</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"> /usr/local/gromacs/4.5.3-single/ - wersja sekwencyjna pojedynczej precyzji</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"> /usr/local/gromacs/4.5.3-single-mpi/ - wersja równoległa pojedynczej precyzji</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">* Gromacs '''4.5.5''' </del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">** skompilowany kompilatorami Intela w wersji sekwencyjnej i równoległej z wykorzystaniem trybu float. Wersja równoległa korzysta z bibliotek MPI (MVAPICH2) i sieci InfiniBand.</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">** Programy znajdują się w katalogu:</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"> /usr/local/gromacs/4.5.5-single/</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"></del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">==== Środowisko aplikacji ====</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">Do prostego ustawiania środowiska programu można skorzystać z mechanizmu modułów.</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"></del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">Załadowanie modułu w powłoce:</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"> > module load gromacs</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"></del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">Powyższe polecenie ustawia odpowiednie ścieżki dostępu do poleceń <code>grompp</code> i <code>mdrun</code> domyślnej (najnowszej) wersji pakietu Gromacs.</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"></del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;">Aby załadować środowisko konkretnej wersji należy skorzystać z jednego z poleceń:</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"> > module load gromacs/4.5.3-s</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"> > module load gromacs/4.5.3-d</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"> > module load gromacs/4.5.5-s</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"></del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==== Wstawianie zadań do kolejki ====</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>==== Wstawianie zadań do kolejki ====</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>Zadania obliczeniowe należy wstawiać do jednej z [[jak korzystać z kolejek PBS|kolejek systemu PBS]]. Można w tym celu skorzystać z gotowego skryptu lub napisać własny. Aby skorzystać z gotowego skryptu wystarczy wywołać polecenie:</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>Zadania obliczeniowe należy wstawiać do jednej z [[jak korzystać z kolejek PBS|kolejek systemu PBS]]. Można w tym celu skorzystać z gotowego skryptu lub napisać własny. Aby skorzystać z gotowego skryptu wystarczy wywołać polecenie:</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> > '''sub-gromacs''' plik.tpr <del class="diffchange diffchange-inline">[kolejka] </del>[parametry]</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> > '''sub-gromacs''' plik.tpr [parametry]</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>Gdzie:</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>Gdzie:</div></td></tr>
<tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l46" >Linia 46:</td>
<td colspan="2" class="diff-lineno">Linia 18:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* plik.tpr - plik z danymi wejściowymi </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* plik.tpr - plik z danymi wejściowymi </div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Parametry w nawiasach [ ] są opcjonalne.</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Parametry w nawiasach [ ] są opcjonalne.</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>** -q kolejka (domyślnie <del class="diffchange diffchange-inline">parallel</del>)</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>** -q kolejka (domyślnie <ins class="diffchange diffchange-inline">normal</ins>)</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>** -n <del class="diffchange diffchange-inline">liczba_rdzeni </del>(domyślnie 4)</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>** -n <ins class="diffchange diffchange-inline">liczba_węzłów (domyślnie 1)</ins></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>** -m <del class="diffchange diffchange-inline">ilosc_pamieci_na_rdzen_w_MB </del>(domyślnie <del class="diffchange diffchange-inline">1800</del>)</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">** -n liczba_rdzeni_na_węzeł </ins>(domyślnie 4)</div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>** -m <ins class="diffchange diffchange-inline">ilosc_pamieci_na_węzeł_w_MB </ins>(domyślnie <ins class="diffchange diffchange-inline">7200</ins>)</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>** -i "plik1 plik2 ..." (lista plików potrzebnych do obliczeń - w cudzysłowach)</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>** -i "plik1 plik2 ..." (lista plików potrzebnych do obliczeń - w cudzysłowach)</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>** -c plik_checkpoint (dodaje do wywołania mdrun opcję <code>-cpi plik_checkpoint</code>, plik checkpointu nie powinien być podany za -i)</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>** -c plik_checkpoint (dodaje do wywołania mdrun opcję <code>-cpi plik_checkpoint</code>, plik checkpointu nie powinien być podany za -i)</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>Starsze wersje programu, jeśli są wspierane dostępne są <del class="diffchange diffchange-inline">przez </del>przez skrypt z oznaczeniem wersji, np:</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>Starsze wersje programu, jeśli są wspierane dostępne są przez skrypt z oznaczeniem wersji, np:</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> > '''sub-gromacs4.5.3''' plik_wejsciowy.tpr [<del class="diffchange diffchange-inline">kolejka] [liczba_cpu] [pamiec_per_cpu_w_MB</del>]</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> > '''sub-gromacs4.5.3''' plik_wejsciowy.tpr [<ins class="diffchange diffchange-inline">parametry</ins>]</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>Gdzie:</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>Gdzie:</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Polecenie uruchamia wersję 4.5.3 programu.</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* Polecenie uruchamia wersję 4.5.3 programu.</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* plik_wejsciowy.tpr - plik z danymi wejściowymi </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>* plik_wejsciowy.tpr - plik z danymi wejściowymi </div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>* Parametry w <del class="diffchange diffchange-inline">nawiasach </del>[ ] są opcjonalne.</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>* Parametry w <ins class="diffchange diffchange-inline">nawiasie </ins>[ ] są opcjonalne.</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>* <del class="diffchange diffchange-inline">Domyślne wartości:</del></div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>*<ins class="diffchange diffchange-inline">* -q kolejka (domyślnie normal)</ins></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>** <del class="diffchange diffchange-inline"> kolejka = parallel</del></div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">** -n liczba_rdzeni (domyślnie 4)</ins></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>** <del class="diffchange diffchange-inline"> liczba_cpu = 4</del></div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>** <ins class="diffchange diffchange-inline">-m ilosc_pamieci_na_rdzen_w_MB (domyślnie 1800)</ins></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>** <del class="diffchange diffchange-inline"> pamiec_per_cpu_w_MB </del>= <del class="diffchange diffchange-inline">1800</del></div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>** <ins class="diffchange diffchange-inline">-i "plik1 plik2 ..." (lista plików potrzebnych do obliczeń - w cudzysłowach)</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>** <ins class="diffchange diffchange-inline">-c plik_checkpoint (dodaje do wywołania mdrun opcję <code>-cpi plik_checkpoint</code>, plik checkpointu nie powinien być podany za -i)</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> </div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> </div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">Skrypty do obliczeń, przygotowane przez administratorów, są dostępne dla wersji 4.0.7 (single), 4.5.3 (single), 4.5.5 (single, double), 4.6.3 (single) oraz 5.0.2 (single).</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> </div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">;Uwaga: Od wersji 4.5 Gromacs zrównolegla domyślnie obliczenia także na poziomie wątków. Liczbę wątków można ustalić opcją "<code>-ntomp <liczba wątków></code>". Zatem aby wykonać obliczenia z ustaloną liczbą wątków należy uruchmić zadanie interaktywne</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline"> > qsub -I -l select=1:ncpus=N</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">:i skorzystać z polecenia</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline"> > mdrun -ntomp N -ntmpi 1 -deffnm plik</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">:gdzie plik to nazwa pliku z rozszerzeniem .tpr</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> </div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> </div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">==== Środowisko aplikacji </ins>=<ins class="diffchange diffchange-inline">===</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">Do prostego ustawiania środowiska programu można skorzystać z mechanizmu modułów.</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> </div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">Załadowanie modułu w powłoce:</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline"> > module load gromacs</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> </div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">Powyższe polecenie ustawia odpowiednie ścieżki dostępu do poleceń <code>grompp</code> i <code>mdrun</code> domyślnej (najnowszej) wersji pakietu Gromacs.</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> </div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">Aby załadować środowisko konkretnej wersji należy skorzystać z odpowiedniego polecenia, np:</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline"> > module load gromacs/4.5.3-s</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline"> > module load gromacs/4.5.3-d</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline"> > module load gromacs/4.5.5-s</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del class="diffchange diffchange-inline">;Uwaga: Od wersji 4.5 Gromacs zrównolegla domyślnie obliczenia także na poziomie wątków. Liczbę wątków można ustalić opcją "<code>-nt <liczba wątków></code>". Aby wyłączyć wątkowanie </del>należy <del class="diffchange diffchange-inline">w wywołaniu programu dodać opcję "<code>-nt 1</code>". Jeżeli wątkowanie jest włączone (domyślnie jest) program próbuje automatycznie podzielić domenę problemu na tyle porcji ile uruchamia wątków - jeżeli mu się to nie uda, program jest przerywany i zadanie kończy się komunikatem:</del></div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">W celu sprawdzenia jakie moduły są dostępne </ins>należy <ins class="diffchange diffchange-inline">skorzystać z polecenia</ins></div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> </div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> <ins class="diffchange diffchange-inline">> module avail </ins>gromacs</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del class="diffchange diffchange-inline">: -------------------------------------------------------</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del class="diffchange diffchange-inline">: Fatal error:</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del class="diffchange diffchange-inline">: Domain decomposition does not support simple neighbor searching, use grid searching or use particle decomposition</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del class="diffchange diffchange-inline">: For more information and tips for troubleshooting, please check the GROMACS</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del class="diffchange diffchange-inline">: website at http://www.</del>gromacs<del class="diffchange diffchange-inline">.org/Documentation/Errors</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del class="diffchange diffchange-inline">: -------------------------------------------------------</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Dokumentacja ==</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Dokumentacja ==</div></td></tr>
</table>
Martach
https://kdm.wcss.pl/w/index.php?title=Gromacs&diff=4808&oldid=prev
Mkowalska o 10:25, 18 lip 2014
2014-07-18T10:25:54Z
<p></p>
<table class="diff diff-contentalign-left diff-editfont-monospace" data-mw="interface">
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← poprzednia wersja</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Wersja z 10:25, 18 lip 2014</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l5" >Linia 5:</td>
<td colspan="2" class="diff-lineno">Linia 5:</td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Licencja ==</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Licencja ==</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>Pakiet jest darmowy, rozpowszechniany na licencji [http://www.gnu.org/licenses/licenses.html#GPL GNU GPL]. </div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>Pakiet jest darmowy, rozpowszechniany na licencji [http://www.gnu.org/licenses/licenses.html#GPL GNU GPL]. </div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> </div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">=== Informacje o wykorzystaniu ===</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline">{{Podziękowanie_WCSS}}</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Gromacs w WCSS ==</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Gromacs w WCSS ==</div></td></tr>
</table>
Mkowalska
https://kdm.wcss.pl/w/index.php?title=Gromacs&diff=4743&oldid=prev
Mkowalska o 07:18, 11 lip 2014
2014-07-11T07:18:13Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← poprzednia wersja</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Wersja z 07:18, 11 lip 2014</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1" >Linia 1:</td>
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<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><small>< [[Podręcznik użytkownika KDM]] < [[Oprogramowanie KDM]] < [[Oprogramowanie naukowe]]</small></div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div><small>< [[Podręcznik użytkownika KDM]] < [[Oprogramowanie KDM]] < [[Oprogramowanie naukowe]]</small></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{{aplikacja|nazwa=Gromacs|logo=[[Plik:Gromacs.jpg|120px]]|serwer=[[Supernova]]|wersja=4.5.3 (single, double, seq, MPI)|wersja2=4.5.5 (single, seq, MPI)}}</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>{{aplikacja|nazwa=Gromacs|logo=[[Plik:Gromacs.jpg|120px]]|serwer=[[Supernova]]|wersja=4.5.3 (single, double, seq, MPI)|wersja2=4.5.5 (single, seq, MPI)}}</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div>'''Gromacs''' - pakiet oprogramowania chemicznego przeznaczony do symulacji dynamiki molekularnej. Program zaprojektowany został z myślą o molekułach biochemicznych (np. proteiny, lipidy), ale z powodzeniem wykorzystywany jest także do badania systemów nie-biologicznych, np. polimerów.</div></td><td class='diff-marker'>+</td><td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>'''Gromacs''' <ins class="diffchange diffchange-inline">(GROningen MAchine for Chemical Simulations) </ins>- pakiet oprogramowania chemicznego przeznaczony do symulacji dynamiki molekularnej. Program zaprojektowany został z myślą o molekułach biochemicznych (np. proteiny, lipidy), ale z powodzeniem wykorzystywany jest także do badania systemów nie-biologicznych, np. polimerów.</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Licencja ==</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>== Licencja ==</div></td></tr>
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