Thank you very much Paul, I got it!
------------------ Original ------------------ From: "ZHANG Cheng"<272699...@qq.com>; Date: Mon, Nov 11, 2019 09:57 PM To: "gromacs.org_gmx-users"<gromacs.org_gmx-users@maillist.sys.kth.se>; Subject: Re:How to set more mpi for the REMD run? Thank you Paul! I want to use more than one mpi processes for each of the REMD, would it be possible? ------------------ Original ------------------ From: "ZHANG Cheng"<272699...@qq.com>; Date: Mon, Nov 11, 2019 09:39 PM To: "gromacs.org_gmx-users"<gromacs.org_gmx-users@maillist.sys.kth.se>; Subject: How to set more mpi for the REMD run? I am using the same files based on Mark Abraham's REMD tutorial, except using a recent Gromacs version (gromacs/2019.3).http://www.gromacs.org/Documentation/Tutorials/GROMACS_USA_Workshop_and_Conference_2013/An_introduction_to_replica_exchange_simulations%3A_Mark_Abraham%2C_Session_1B For Stage 1 of the tutorial, when "#$ -pe mpi 4" is used, it can be run successfully: gerun mdrun_mpi -v -multidir ./equil[0123] However, when "#$ -pe mpi 12" is used with the same command, the error message told me as the below. Can I ask how to properly set more mpi? Program: mdrun_mpi, version 2019.3 Source file: src/gromacs/domdec/domdec.cpp (line 2403) MPI rank: 6 (out of 12) Fatal error: There is no domain decomposition for 3 ranks that is compatible with the given box and a minimum cell size of 0.8875 nm Change the number of ranks or mdrun option -rcon or -dds or your LINCS settings Look in the log file for details on the domain decomposition For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.