Also I have checked that it works well in gmx_3.3.3. Anyone can tell me what is the problem ? Thanks!
On Wed, May 6, 2009 at 1:47 PM, Yanmei Song <[email protected]> wrote: > 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 > -- Yanmei Song Department of Chemical Engineering ASU
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