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

pascal.baillod at epfl.ch pascal.baillod at epfl.ch
Wed Jan 4 15:04:17 CET 2006

Hello David,

Thank you very much for your answer. Removing the -multi option doesn't help
either, I always get that same error message (see below for reminder) when
attempting NPT REMD with my 3 replicas. I also tried with the same target
pressure ref_p in all .mdp files, won't do it either.

But it works fine for 4 replicas, though. It actually works with 2 and 4
replicas, but not with 3, so I guess an even number of replicas is needed when
doing NPT REMD. That doesn't seem to matter for NVT REMD, which works fine with
3 replicas.

Thank you very much for your help!


Multi-checking the pressure coupling ... OK
Repl  There are 3 replicas:
Repl      0     1     2
Repl  T 300.0 302.0 304.0
Repl  p  1.00  1.00 
Program mdrun_mpi, VERSION 3.3
Source code file: repl_ex.c, line: 142
Fatal error:
The reference pressure decreases with increasing temperature

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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