<br><br>Hi<br>The 3.3.3 and 4.0.5 version were installed under => <br><font size="4"><b><br><font face="'PrimaSans BT,Verdana,sans-serif'">source /usr/gromacs/4.0.5/setup.sh<br>source /usr/gromacs/3.3.3/setup.sh</font></b></font><br>
<br><font size="4"><b>The 4.0.5 version is currently the default one.</b></font><br>I want to compare the computation results from 4.0.5 version and 3.3.3 version.<br><br><br>So, I write the <br><font size="4"><b><font face="'PrimaSans BT,Verdana,sans-serif'">source /usr/gromacs/3.3.3/setup.sh</font></b></font><br>
into both my .cshrc file and .pbs file.<br><br><br><br><font face="'PrimaSans BT,Verdana,sans-serif'">After this command for 3.3.3 version<br>grompp_mpi -np 16 -v -f minim.mdp -c 6LYZ.gro -p 6LYZ.top -o 6LYZ-EM-vacuum.tpr<br>
</font><br>I obtained the errors shown on the screen.<br>-------------------------------------------------------<br>Program grompp_mpi, VERSION 4.0.5<br>Source code file: statutil.c, line: 727<br><br>Invalid command line argument:<br>
-np<br>-------------------------------------------------------<br><br>"I Wrapped a Newspaper Round My Head" (F. Zappa)<br><br><br><br>What happened?<br>How to solve the problem?<br><br><br>Thank you<br>Lin<br><br>
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