Dear All, I am doing protein simulations using Gromacs4.0.2. For continuation or extension of runs, i am using tpbconv command. In the manual its given that for exact binary identical run, one needs to use checkpoint file with mdrun. So, for the tpbconv generated file when I am using checkpoint. I am getting warnings as below. Gromacs is parallelly installed, but I am using on single node. > tpbconv_4 -s md_1.tpr -f md_1.trr -e md_1 .edr -o md_2.tpr -extend 2000.0 > mdrun_4 -s md_2.tpr -cpi md_1.cpt -deffnm md_2.tpr &
I am getting the message as: Reading checkpoint file md_1.cpt generated: Thu Feb 12 08:42:50 2009 Gromacs binary or parallel settings not identical to previous run. Continuation still works, but is not guaranteed to be binary identical, see the log file for details. Gromacs binary or parallel settings not identical to previous run. Continuation still works, but is not guaranteed to be binary identical. Looking at the log file: Reading checkpoint file md_1.cpt file generated by: mdrun_4 file generated at: Thu Feb 12 08:42:50 2009 GROMACS build time: Wed Dec 24 23:09:37 EST 2008 GROMACS build user: comp...@localhost.localdomain GROMACS build machine: Linux 2.6.9-67.ELsmp x86_64 simulation part #: 1 step: 500000 time: 2000.000000 #PP-nodes mismatch, current program: 2 checkpoint file: 1 If anyone can please suggest, what might be the problem. What is meant by PP nodes mismatch? Thanks in advance. Regards Monika
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