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[求助]
remd :Step 1000002 Warning: pressure scaling more than 1%
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when i do remd in the npt ensemble. =========md.mdp=================== ; Start time and timestep in ps tinit = 0 dt = 0.000001 nsteps = 50000000 ; For exact run continuation or redoing part of a run ; Temperature coupling Tcoupl = nose-hoover ; Groups to couple separately tc_grps = system ; Time constant (ps) and reference temperature (K) tau_t = 0.3 ref_t = 800 ; Pressure coupling Pcoupl = berendsen pcoupltype = isotropic ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 0.5 compressibility = 6.5e-5 ref_p = 1.0 ==========error======================== step 999900, will finish Mon Nov 28 00:11:22 2011 step 1000000, will finish Mon Nov 28 00:11:19 2011 Step 1000002 Warning: pressure scaling more than 1%, mu: 333821 333821 333821 Step 1000002 Warning: pressure scaling more than 1%, mu: 455440 455440 455440 ------------------------------------------------------- Program mdrun_mpi_4.5.5, VERSION 4.5.5 Source code file: smalloc.c, line: 214 Fatal error: Not enough memory. Failed to realloc -5476105916 bytes for grid->nra, grid->nra=0x38ce0 (called from file nsgrid.c, line 483) For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ------------------------------------------------------- ===============command===================== mpirun n8,8,8,11,11,11,11,2 -np $n_thread /export/software/bin/mdrun_mpi_4.5.5 -multidir ./0/ ./1/ ./2/ ./3/ ./4/ ./5/ ./6/ ./7/ ./8/ ./9/ ./10/ ./11/ ./12/ ./13/ ./14/ ./15/ -replex 500000 -nice 0 -s pmma.tpr -o md -c after_md -pd -v >& log1 & how could i do except use the smaller dt or big/small tau_p ? |
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2楼2017-04-25 16:29:20