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 = $(Executable).$(jobid).err # @ wall_clock_limit = 24:00:00 # @ class=cspeed # @ node = 2 # @ node_usage = shared # @ job_type = MPICH # @ notification = error # @ resources = ConsumableCpus(1) # @ tasks_per_node = 2 # @ environment = GOTO_NUM_THREADS=1; OMP_NUM_THREADS=1; VIADEV_CLUSTER_SIZE=AUTO; VIADEV_DEFAULT_RETRY_COUNT=15; VIADEV_DEFAULT_TIME_OUT=22; VIADEV_NUM_RDMA_BUFFER=4; VIADEV_ADAPTIVE_RDMA_LIMIT=2; VIADEV_SQ_SIZE_MAX=64; VIADEV_DEFAULT_MAX_SG_LIST=1; VIADEV_MAX_INLINE_SIZE=80; VIADEV_SRQ_SIZE=2048; VIADEV_VBUF_TOTAL_SIZE=2048; VIADEV_VBUF_POOL_SIZE=512; VIADEV_VBUF_SECONDARY_POOL_SIZE=128; VIADEV_ENABLE_AFFINITY=0; DISABLE_RDMA_ALLTOALL=1; DISABLE_RDMA_ALLGATHER=1; DISABLE_RDMA_BARRIER=1 # @ queue ./CHPC/home/chpc/Test/oscar/gromacs-4.0.5/bin/GMXRC.bash echo "++++++++++" echo "host files is:" echo " " cat $LOADL_HOSTFILE cp $LOADL_HOSTFILE $LOADL_STEP_OUT.hostfile echo " " echo "++++++++++" /CHPC/usr/local/mvapich/bin/mpirun \ #-np $LOADL_TOTAL_TASKS \ #-hostfile $LOADL_HOSTFILE \ #grompp /CHPC/home/chpc/Test/oscar/gromacs-4.0.5/bin \ mdrun -np 2 -s eq.tpr -o eq.trr -c eq_out.gro -v -g $LOADL_JOB_NAME.log ************************************************************************************ I'm getting the following error: /CHPC/home/chpc/Test/oscar/gromacs-4.0.5/bin/mdrun: error while loading shared libraries: libmv.so.1: cannot open shared object file: No such file or directory. 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 disclaimer details can be found at http://www.csir.co.za/disclaimer.html. This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. MailScanner thanks Transtec Computers for their support. _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
