Hello all, I am getting the error below at the very beginning of the simulation (both serial and parallel). I am sure I did not encounter this problem before with the same input files. This has just happened now. I really have no clue why this is happening. could you please help me? Thank you all in advance.
Warning: Only triclinic boxes with the first vector parallel to the x-axis and the second vector in the xy-plane are supported. Box (3x3): Box[ 0]={ nan, 0.00000e+00, 0.00000e+00} Box[ 1]={ nan, nan, nan} Box[ 2]={ nan, nan, nan} Can not fix pbc. ; Run control integrator = md dt = 0.002 nsteps = 1000000 ;5000 nstcomm = 100 ; Output control nstenergy = 100 nstxout = 100 nstvout = 0 nstfout = 0 nstlog = 1000 nstxtcout = 1000 ; Neighbor searching nstlist = 10 ns_type = grid ; Electrostatics/VdW coulombtype = Shift vdw-type = Shift rcoulomb-switch = 0 rvdw-switch = 0.9 ;0 ; Cut-offs rlist = 1.25 rcoulomb = 1.0 rvdw = 1.0 ; Temperature coupling Tcoupl = v-rescale tc-grps = System tau_t = 0.1 ref_t = 300 ; Pressure coupling Pcoupl = Parrinello-Rahman Pcoupltype = isotropic tau_p = 1 compressibility = 3.5e-5 ref_p = 10 ; Velocity generation gen_vel = yes gen_temp = 300.0 gen_seed = 173529 ; Bonds constraints = all-bonds constraint-algorithm = lincs
-- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists