[gmx-users] Re: gromacs 4.6 GB/SA problem and poor performance

Using ICC 13.0, I got a same result. -- View this message in context: http://gromacs.5086.n6.nabble.com/gromacs-4-6-GB-SA-problem-and-poor-performance-tp5004729p5004922.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing listgmx-users@gromacs.or

[gmx-users] Re: gromacs 4.6 GB/SA problem and poor performance

Input files: conf.gro and mdp files http://www.gromacs.org/Documentation/Installation_Instructions_4.5/GROMACS-OpenMM cpu-imp-RF-inf.mdp constraints = all-bonds integrator = md dt = 0.002; ps ! nsteps = 0 nstlist = 0 ns_type

[gmx-users] gromacs 4.6 GB/SA problem and poor performance

Im trying to run an md or em using an implicit solvation method using gromacs 4.6 but I always get the incorrect result. ICC version : icc 11.0 fftw version : 3.2.2 benchmark system is gromacs-gpubench gromacs-gpubench-dhfr.tar/CPU/dhfr-impl-inf.bench Angle,Proper Dih,Imp Dih,Nonpolar sol,

[gmx-users] Re: gmx-users Digest, Vol 76, Issue 53

I tried openmpi v 1.3.3 but, I got a same error. mdrun_mpi -multi works fine. REMD has a problem. ## error message ## step 500, will finish Fri Aug 13 16:43:25 2010[localhost:20171] *** Process received signal *** [localhost:20172] *** Process received signal *** [localhost:20172] Signal: Seg

[gmx-users] Replica Exchange problem in gmx-4.5 beta3

Hello! I'm doing a simple REMD test with 4 replicas. Time step : 2 fs Exchange : every 500fs md_0.tpr md_1.tpr md_2.tpr md_3.tpr mpiexec(or mpirun) -np 4 mdrun_mpi_d -deffnm md_ -multi 4 -replex 200 I got a error message. ##error## 100 steps, 2000.0 ps. step 600 rank 3 in job 10 localho

[gmx-users] NPT REMD

Hello everyone, I'm trying to perform REMD simulation at NPT emsemble. Here I have some question. 1) Using parrinello-rahman pressure coupling, REMD simulation is unstable at high temperature. (highest temperature ~400K). 2) Using berendsen T-coupling and P-coupling scheme..(tau_t = 0.1ps