[gmx-users] gmx-users: Error while running Gromacs

Dear gmx-users, I'm getting the following error when I run mdrun for Gromacs: Can't read MPIRUN_HOST. Please help. Regards, Nkwe -- This message is subject to the CSIR's copyright terms and conditions, e-mail legal notice, and implemented Open Document Format (ODF) standard. The full discl

[gmx-users] gmx-users:Running gromacs on IBM cluster

Dear gmx-users, I have been trying to run gromacs on IBM cluster on multiple nodes using loadleveler script. Do I have to compile gromacs on individual nodes? What do I have to do to run it on multiple nodes? I get the following error message: llsetpenv: execve failed with rc=-1 and errno=2 10

[gmx-users] gmx-users: Running jobs using loadleveler

Dear users, I have never used gromacs. I'm trying to submit a gromacs job using loadleveler. Below is the script I'm using: ** # @ shell = /usr/bin/bash # @ output = $(Executable).$(jobid).out # @ error = $(Executable).$(job

[gmx-users] Installation error (gromac4.0.5)

Dear all, I have been trying to install gromacs on my IBM E1350 linux cluster (amd86_64). I've managed to run cofigure without any error but I get the following error during make step. mpicc -DHAVE_CONFIG_H -I. -I../../src -I../../include -DGMXLIBDIR=\"/CHPC/home/chpc/Test/oscar/gromacs-4.0.