[gmx-users] Problem to run more than 2 NPT REMD replicas - 4

pascal.baillod at epfl.ch pascal.baillod at epfl.ch
Wed Jan 4 09:31:29 CET 2006

Hello David,

Thank you very much for your answer. I checked my repl_ex.c file, line 142 is
exactly as what you sent me below, with a "<". I also tried inverting the ref_p
order in my .mdp files, so that 

          temp   ref_p
md0.mdp   300    1.0
md1.mdp   302    1.0
md2.mdp   304    0.5

After generating the respective .tpr files and starting replica exchange, I
still get the same error message (which this time is what we expect it should
be). Here is my job file, in case that could help:

lamboot hostfile
mpirun -np 3 /Software/usr/gromacs-3.3.0/icc9.0_lam7.1.1/bin/mdrun_mpi -multi
-np 3 -s md.tpr -replex 2000 -reseed -1

Thank you very much!


> It seems that your pressure*increases* with increasing temperature.
> Check line 141 in src/kernel/repl_ex.c
> it should read:
>     if ((i > 0) && (re->pres[re->ind[i]] < re->pres[re->ind[i-1]]))
>       gmx_fatal(FARGS,"The reference pressure decreases with increasing
> temperature");
> Check whether you have < or >

Pascal Baillod (PhD student) 
Swiss Federal Institute of Technology EPFL	        Tel: +41-(0)21-693-0322
Institute of Chemical Sciences and Engineering ,	Fax: +41-(0)21-693-0320
Laboratory of Computational Chemistry and Biochemistry	pascal.baillod at epfl.ch
Room BCH 4121, Avenue Forel,	                        http://lcbcpc21.epfl.ch
CH-1015 Lausanne	

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