Dear All: I just installed the gmx_4.0.4 double precision.
When I do EM, the grompp_d command has no problem. However after I submit the job, it gives me the following error. Anyone can tell me what is the problem which may cause that? By the way, in 4.0.4, it can only use 4 CPU, right? Can we still specify how much CPU we want to use by -np? Reading file /home/ysong30/pdm80/em.tpr, VERSION 4.0.4 (double precision) ------------------------------------------------------- Program mdrun, VERSION 3.3.3 Source code file: tpxio.c, line: 1192 Fatal error: reading tpx file (/home/ysong30/pdm80/em.tpr) version 58 with version 40 program -- Yanmei Song Department of Chemical Engineering ASU
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