I am learning how to perform simulations of the combination of “fix gcmc” and “fix nvt/npt”.
If only “fix nvt/npt” is set, the it ran well. But if command of “fix gcmc” is added, the simulations break.
I have tried many different parameters, so far I haven’t managed to run the combined simulations.
Partial error informations is as follows:
fix fixnvt all nvt temp 300 300 50.0
fix fixmomentum all momentum 1 linear 1 1 1
fix fixrecenter all recenter INIT INIT INIT
fix fixgcmc all gcmc 2 100 100 0 12345 300 10.0 0.01 mol hho maxangle 90 full_energy
here hho is the water-template to be inserted to the box
PPPM initialization …
G vector (1/distance) = 0.300282
grid = 40 40 60
stencil order = 5
estimated absolute RMS force accuracy = 0.00360196
estimated relative force accuracy = 1.08472e-05
using double precision FFTs
3d grid and FFT values/proc = 12474 4800
0 atoms in group FixGCMC:gcmc_exclusion_group:fixgcmc
0 atoms in group FixGCMC:rotation_gas_atoms:fixgcmc
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (…/neighbor.cpp:441)
Setting up Verlet run …
Unit style : real
Current step: 0
Time step : 0.5
Memory usage per processor = 16.5758 Mbytes
Time Temp PotEng TotEng Press Lx Ly Lz Density
0 236.87453 -96794.099 -84540.115 16026.031 44.20913 46.083223 84.341044 1.3102596
MPI process (rank: 7) terminated unexpectedly on c341-114.ls4.tacc.utexas.edu
Exit code -5 signaled from c341-114
MPI process (rank: 22) terminated unexpectedly on c341-210.ls4.tacc.utexas.edu
From above information, I do not know where the error origins from.
I doubt that “0 atoms in group FixGCMC:gcmc_exclusion_group:fixgcmc” is a problem,
but I could not find out which subroutine or function caused it.
Can somebody show me a way to go?