Dear All,
In my LAMMPS simulation I need to do first some runs in order to thermalize my system
then I define a couple of fixes and computes and then I perform production runs.
But before the first production run I got the following error message
“ERROR: Per-atom virial was not tallied on needed timestep”.
I have the previous post in the LAMMPS-Forum.
There have been similar error reports in the year 2010. The suggestion was to use a newer version of LAMMPS.
My version of LAMMPS is pretty new (from 2 April 2014).
Does any know how to eliminate this error?
LAMMPS input and output files are just below.
Thank you in advance!
Anton
The LAMMPS output with the error message:
LAMMPS (2 Apr 2014)
Reading data file …
orthogonal box = (0 0 0) to (24.56 24.56 100)
1 by 2 by 8 MPI processor grid
reading atoms …
1000 atoms
Setting up run …
Memory usage per processor = 0.0581818 Mbytes
Step PotEng KinEng TotEng Temp
0 -336.74382 30.345758 -306.39806 235
1 -336.76119 30.363127 -306.39807 235.1345
Loop time of 0.00210918 on 16 procs for 1 steps with 1000 atoms
Pair time () = 0.000692233 (32.82)
Neigh time () = 0 (0)
Comm time () = 0.000678539 (32.1707)
Outpt time () = 0.00072059 (34.1644)
Other time (%) = 1.78218e-05 (0.844961)
Nlocal: 62.5 ave 156 max 0 min
Histogram: 8 0 0 0 0 1 3 0 0 4
Nghost: 856.812 ave 1901 max 0 min
Histogram: 4 0 4 0 0 4 0 0 0 4
Neighs: 6380 ave 18319 max 0 min
Histogram: 8 0 0 2 0 2 0 0 0 4
Total # of neighbors = 102080
Ave neighs/atom = 102.08
Neighbor list builds = 0
Dangerous builds = 0
Setting up run …
Memory usage per processor = 0.0670166 Mbytes
Step PotEng KinEng TotEng Temp
0 -336.76119 30.363127 -306.39807 235.1345
Loop time of 6.13928e-06 on 16 procs for 0 steps with 1000 atoms
Pair time () = 0 (0)
Neigh time () = 0 (0)
Comm time () = 0 (0)
Outpt time () = 0 (0)
Other time (%) = 6.13928e-06 (100)
Nlocal: 62.5 ave 156 max 0 min
Histogram: 8 0 0 0 0 1 3 0 0 4
Nghost: 856.812 ave 1901 max 0 min
Histogram: 4 0 4 0 0 4 0 0 0 4
Neighs: 6380 ave 18322 max 0 min
Histogram: 8 0 0 2 0 2 0 0 0 4
Total # of neighbors = 102080
Ave neighs/atom = 102.08
Neighbor list builds = 0
Dangerous builds = 0
Setting up run …
Memory usage per processor = 0.0670166 Mbytes
Step PotEng KinEng TotEng Temp
0 -336.76119 30.363127 -306.39807 235.1345
ERROR: Per-atom virial was not tallied on needed timestep (…/compute_stress_atom.cpp:137)
My input script:
units metal
dimension 3
atom_style atomic
boundary p p p
neighbor 2.0 bin
read_data data.my
pair_style mypairstyle 4.0 # cutoff
pair_coeff * * 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
fix 1 all nve
velocity all create 235.0 4928459 rot yes dist gaussian
fix 2 all temp/rescale 100 235.0 235.0 10.0 1.0
timestep 0.001
thermo_style custom step pe ke etotal temp
Thermalization
thermo 1
run 1
compute peratom all stress/atom NULL virial
variable ptotatom atom -(c_peratom[1]+c_peratom[2]+c_peratom[3])/(3*vol)
fix 3 all ave/spatial 1 1 1 z 0 2 v_ptotatom units box norm sample file press_prof
fix 4 all ave/spatial 1 1 1 z 0 2 density/number units box norm sample file dens_prof
compute tz all temp/profile 0 0 1 z 50 out bin
fix 5 all ave/time 1 1 1 c_tz mode vector file temp_prof
Run Simulation
reset_timestep 0
run 1
