Justin A. Lemkul wrote:
Yanmei Song 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?
And yes, -np can use however many processors you would like to use (provided the
domain decomposition can be established on that number of nodes).
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
You cannot use a 4.0.4-generated .tpr file with software version 3.3.3;
many features present in 4.0.x are incompatible with an older version.
Always be consistent!
-Justin
--
Yanmei Song
Department of Chemical Engineering
ASU
------------------------------------------------------------------------
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
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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