vivek sharma wrote:
HI GMX-users,
I am trying to run a REMD simulation on my system. I have created 10
.tpr files and fired the simulation using the following command
---------------------
bsub -n 40 -o out_1 -e err_1 mpirun mdrun_d -s MD.tpr -multi 10 -replex
2 -o MD.trr -e MD.edr -g MD.log -c MD.gro &
-----------------------
\
I am firing this run on a cluster. after firing the command teh
simulation is crashing with following error reported in err_1 file.
---------------------
Program mdrun_d, VERSION 4.5.4
Source code file: main.c, line: 420
Fatal error:
The number of nodes (1) is not a multiple of the number of simulations (10)
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
----------------------
Can anybody comment or suggest the reason for such error.
You're only running on one processor. You probably need "mpirun -np 40" rather
than just "mpirun" in the command.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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