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Hello,<BR>
I am trying to equilibrate a protein+membrane system in Gromacs 4. The minimization went OK, but in the equilibration at constant pressure I got this error:<BR>
<BR>
<BR>
Fatal error:<BR>1 particles communicated to PME node 3 are more than a cell length out of the domain decomposition cell of their charge group<BR>-------------------------------------------------------<BR>
"O My God, They Killed Kenny !" (South Park)<BR>
Error on node 15, will try to stop all the nodes<BR>Halting parallel program mdrun_mpi on CPU 15 out of 32<BR>
gcq#254: "O My God, They Killed Kenny !" (South Park)<BR>
[15] MPI Abort by user Aborting program !<BR>mx_finalize() called while some endpoints are still open.<BR>MX:s23c2b13:mx_finalize:error 20(errno=2):Busy<BR>srun: error: s23c2b13: task15: Exited with exit code 1<BR>MX:s23c2b06:Remote endpoint is closed, peer=00:60:dd:48:46:62 (s23c2b13:0)<BR>srun: error: s23c2b06: task11: Exited with exit code 1<BR>srun: error: s23c2b13: task[12-14]: Killed<BR>srun: Job Failed<BR>
<BR>
The calculations stops after 2000 steps:<BR>
<BR>
Step Time Lambda<BR> 2000 4.00000 0.00000<BR>
Energies (kJ/mol)<BR> Angle Ryckaert-Bell. LJ-14 Coulomb-14 LJ (SR)<BR> 6.17238e+05 4.06472e+05 1.89810e+05 5.82538e+05 3.71263e+06<BR> LJ (LR) Coulomb (SR) Coul. recip. Position Rest. Potential<BR> -5.12910e+04 -9.09326e+06 -1.97121e+06 1.69698e+06 -3.91010e+06<BR> Kinetic En. Total Energy Temperature Pressure (bar) Cons. rmsd ()<BR> 2.12885e+06 -1.78125e+06 3.56627e+02 -2.35301e+04 2.99204e-05<BR>
<BR>
As input I use:<BR>
<BR>
title = EQUILIBRADO<BR>cpp = /usr/bin/cpp<BR>include = -I../top<BR>define = -DPOSRES_D -DPOSRES_P<BR>constraints = all-bonds<BR>integrator = md<BR>dt = 0.002<BR>nsteps = 10000<BR>nstxout = 1000<BR>nstvout = 1000<BR>nstlog = 1000<BR>nstenergy = 1000<BR>nstxtcout = 1000<BR>nstlist = 10<BR>ns_type = grid<BR>rlist = 1.0<BR>coulombtype = PME<BR>rcoulomb = 1.0<BR>vdwtype = cut-off<BR>rvdw = 1.4<BR>pme_order = 4<BR>ewald_rtol = 1e-5<BR>optimize_fft = yes<BR>;Berendsen temperature coupling is on<BR>Tcoupl = berendsen<BR>tau_t = 0.1 0.1 0.1<BR>tc-grps = Protein dop SOL_Na_Cl<BR>ref_t = 310 310 310<BR>; Pressure coupling<BR>Pcoupl = Parrinello-Rahman<BR>Pcoupltype = Semiisotropic<BR>; Time constant (ps), compressibility (1/bar) and reference P (bar)<BR>tau-p = 1.0 1.0<BR>compressibility = 4.6E-5 4.6E-5<BR>ref-p = 1.0 1.0<BR>;Generate velocities is on at 310 K<BR>gen_vel = yes<BR>gen_temp = 310<BR>gen_seed = 173529<BR><BR>
Does anybody which could be the problem?<BR>
<BR>
Thank you very much for your help.<BR>
<BR>
Best wishes,<BR>
<BR>
Rebeca Garcia Fandiño<BR>
Parc Cientific de Barcelona<BR><BR>
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