Hello, I am running GROMACS 2019.4 (with GPUs) using the following command on two nodes (each with 28 processors, and 4 GPUs).
srun -n 56 gmx mdrun -s sim -cpi sim -append no -deffnm sim -plumed plumed.dat -multidir $mydirs -replex 500 -ntomp 1 It starts fine, but when I restart I get the incompatible systems error (see below). I looked at the following discussion: https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2013-November/085739.html, but using -append no does not produce numbered cpt files and I would like to avoid wasting every run this happens for. Is there a more current solution? Initializing Replica Exchange Repl There are 56 replicas: Multi-checking the number of atoms ... OK Multi-checking the integrator ... OK Multi-checking init_step+nsteps ... init_step+nsteps is not equal for all subsystems subsystem 0: 33291099 subsystem 1: 33291099 subsystem 2: 33291099 subsystem 3: 33291099 subsystem 4: 33291099 subsystem 5: 33291099 subsystem 6: 33291099 subsystem 7: 33291099 subsystem 8: 33291099 subsystem 9: 33291000 subsystem 10: 33291000 subsystem 11: 33291000 subsystem 12: 33291000 subsystem 13: 33291099 subsystem 14: 33291099 subsystem 15: 33291000 subsystem 16: 33291000 subsystem 17: 33291000 subsystem 18: 33291000 subsystem 19: 33291000 subsystem 20: 33291000 subsystem 21: 33291099 subsystem 22: 33291099 subsystem 23: 33291099 subsystem 24: 33291099 subsystem 25: 33291099 subsystem 26: 33291099 subsystem 27: 33291000 subsystem 28: 33291000 subsystem 29: 33291099 subsystem 30: 33291039 subsystem 31: 33291039 subsystem 32: 33291039 subsystem 33: 33291039 subsystem 34: 33291039 subsystem 35: 33291039 subsystem 36: 33291039 subsystem 37: 33291039 subsystem 38: 33291039 subsystem 39: 33291039 subsystem 40: 33291039 subsystem 41: 33291039 subsystem 42: 33291039 subsystem 43: 33291039 subsystem 44: 33291039 subsystem 45: 33291000 subsystem 46: 33291000 subsystem 47: 33291039 subsystem 48: 33291039 subsystem 49: 33291039 subsystem 50: 33291039 subsystem 51: 33291039 subsystem 52: 33291049 subsystem 53: 33291049 subsystem 54: 33291049 subsystem 55: 33291049 ------------------------------------------------------- Program: gmx mdrun, version 2019.4 Source file: src/gromacs/gmxlib/network.cpp (line 745) MPI rank: 0 (out of 56) Fatal error: The 56 subsystems are not compatible -- 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.