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