Dear all, I am trying to use mdrun_mpi for energy minimization over 2/4/8 nodes. But in every case the run gets aborted with the following error:
------------------------------------------------------- Program mdrun_mpi, VERSION 4.0.2 Source code file: minimize.c, line: 404 Software inconsistency error: state mismatch in do_em_step ------------------------------------------------------- What could be the reason behind this? As far as I remember I have not faced this problem in 3.3.3 version. Not that I regularly use parallel version for energy minimization, but it would be nice to be able to sort out this problem. The PR or MD run goes fine in the same settings. The mdp file is: title = cg+steep energymin spce watbox cpp = /lib/cpp define = -DFLEXIBLE integrator = cg nsteps = 5000 nstcgsteep = 1000 comm_mode = linear nstcomm = 1 emtol = 1.0 emstep = 0.01 nstxout = 100 nstvout = 100 nstfout = 100 nstlog = 100 nstenergy = 100 energygrps = protein sol nstlist = 5 ns_type = grid pbc = xyz rlist = 0.9 coulombtype = PME rcoulomb = 0.9 vdwtype = cut-off rvdw = 1.2 fourier_spacing = 0.12 pme_order = 6 ewald_rtol = 1e-6 optimize_fft = yes constraints = none Thanks, Suman. _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
