Thanks for the hint XAvier. Unfortunately, I get crashes with particle decomposition (see below). If I use either DD or PD, I can run on up to 2 threads without adjusting -rdd or -dds. I can only use >2 thread with DD if I set -rdd 2.8. If I try to use more than 2 threads with PD, I get lincs problems and immediate crashes. If I export GMX_MAXCONSTRWARN=-1 with the same setup , then I get a segfault immediately. Note, however, that if I use constraints=none and set my timestep to 0.5 fs, I can indeed use PD with 8 threads (without exporting GMX_MAXCONSTRWARN). Also note that I am using the SD integrator, but I just tested and PD also gives me an error with the md integrator. (( I don't think that the crashes have anything to do with improper setup. These runs are fine in serial or in parallel as described above and only ever "explode"/crash with PD and >2 threads, for which they do so immediately )).
Here is the error that I get when I Step 0, time 0 (ps) LINCS WARNING relative constraint deviation after LINCS: rms 218.843810, max 8135.581543 (between atoms 15623 and 15624) bonds that rotated more than 30 degrees: atom 1 atom 2 angle previous, current, constraint length 13908 13916 90.8 0.2130 0.8066 0.1538 13916 13917 90.3 0.2402 0.7979 0.1111 13916 13918 90.2 0.2403 0.8452 0.1111 13916 13919 89.3 1.3408 0.9956 0.1430 ... ... 22587 22589 31.7 0.4648 0.1144 0.1111 22587 22590 90.2 0.4168 0.1273 0.1111 Wrote pdb files with previous and current coordinates starting mdrun 'Gallium Rubidium Oxygen Manganese Argon Carbon Silicon in water' 5000000 steps, 10000.0 ps. WARNING: Listed nonbonded interaction between particles 13908 and 13920 at distance 3f which is larger than the table limit 3f nm. This is likely either a 1,4 interaction, or a listed interaction inside a smaller molecule you are decoupling during a free energy calculation. Since interactions at distances beyond the table cannot be computed, they are skipped until they are inside the table limit again. You will only see this message once, even if it occurs for several interactions. IMPORTANT: This should not happen in a stable simulation, so there is probably something wrong with your system. Only change the table-extension distance in the mdp file if you are really sure that is the reason. step 0: Water molecule starting at atom 39302 can not be settled. Check for bad contacts and/or reduce the timestep if appropriate. step 0: Water molecule starting at atom 53072 can not be settled. Check for bad contacts and/or reduce the timestep if appropriate. Step 0, time 0 (ps) LINCS WARNING relative constraint deviation after LINCS: rms 2569455308.447471, max 215672291328.000000 (between atoms 14054 and 14055) bonds that rotated more than 30 degrees: atom 1 atom 2 angle previous, current, constraint length 13442 13444 90.0 0.1111 0.1147 0.1111 13503 13506 40.8 0.1538 0.2002 0.1538 13506 13507 45.2 0.1111 0.1541 0.1111 ... ... 19020 19023 89.8 0.1534 66420.9531 0.1530 ;;dispcorr = EnerPres ;; not using for CHARMM simulations ########################################################### mdp options: constraints = all-bonds lincs-iter = 1 lincs-order = 6 constraint_algorithm = lincs integrator = sd dt = 0.002 tinit = 0 nsteps = 5000000 nstcomm = 1 nstxout = 5000000 nstvout = 5000000 nstfout = 5000000 nstxtcout = 500 nstenergy = 500 nstlist = 10 nstlog=0 ; reduce log file size ns_type = grid vdwtype = switch rlist = 1.2 rlistlong = 1.3 rvdw = 1.2 rvdw-switch = 0.8 rcoulomb = 1.2 coulombtype = PME ewald-rtol = 1e-5 optimize_fft = yes fourierspacing = 0.12 fourier_nx = 0 fourier_ny = 0 fourier_nz = 0 pme_order = 4 tc_grps = System tau_t = 1.0 ld_seed = -1 ref_t = 310 gen_temp = 310 gen_vel = yes unconstrained_start = no gen_seed = -1 Pcoupl = berendsen pcoupltype = semiisotropic tau_p = 4 4 compressibility = 4.5e-5 4.5e-5 ref_p = 1.0 1.0 disre = simple disre-fc = 5 -- original message -- Yes it is a pity! But particle decomposition helps :)) well helped! -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
