Dear Gromacs users, Morning! I am using Gromacs 4.5.4 version and tries to use the magic power of g_tune_pme. However, it cannot be executed with the error in benchtest.log file:
"mpirun error: do not specify a -np argument. it is set for you." The cluster I use needs to submit mpirun job though PBS script, which looks like following: #PBS -l nodes=8 #PBS -l walltime=2:00:00 #PBS -l pmem=2gb cd $PBS_O_WORKDIR # echo " " echo " " echo "Job started on `hostname` at `date`" g_tune_pme -s npt echo " " echo "Job Ended at `date`" echo " " ~ I can run the command "mpirun mdrun_mpi -deffnm npt " using this PBS script before and as you notice, -np for g_tune_mpe is not used. Any suggestions about this issue? What I have tried for your reference: 1. to delete the first line. well...it won't help. 2. to set the environmental variable as Manual suggests curiously: export MPIRUN="/usr/local/mpirun -machinefile hosts" use my account name as the "hosts" here. Thanks in advance! Good day :) -Zifeng -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
