# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.521391734480858*${_u_distance}
variable latticeconst_converted equal 3.521391734480858*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139173448086
Lattice spacing in x,y,z = 3.52139 3.52139 3.52139
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2139 35.2139 35.2139)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000504971 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_971529344487_000-files/b'library.VNiTi_maisel.meam' V Ni Ti ./SM_971529344487_000-files/b'VNiTi_maisel.meam' Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9608973572    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9608973572/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9608973572/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9608973572/(1*1*${_u_distance})
variable      V0_metal equal 43665.9608973572/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9608973572*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9608973572 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17648.467   -17648.467       -17800       -17800       293.15       293.15    43665.961    43665.961    3706.6974    3706.6974 
    1000   -17525.488   -17525.488   -17672.384   -17672.384    284.18146    284.18146    43910.968    43910.968    2085.5691    2085.5691 
Loop time of 57.4513 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.504 ns/day, 15.959 hours/ns, 17.406 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.163     | 57.163     | 57.163     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039814   | 0.039814   | 0.039814   |   0.0 |  0.07
Output  | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 |   0.0 |  0.00
Modify  | 0.22806    | 0.22806    | 0.22806    |   0.0 |  0.40
Other   |            | 0.02023    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156000 ave 156000 max 156000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17525.488   -17525.488   -17672.384   -17672.384    284.18146    284.18146    43910.968    43910.968    2085.5691    2085.5691 
    2000   -17514.532   -17514.532   -17672.077   -17672.077    304.78102    304.78102    43964.161    43964.161    70.458082    70.458082 
Loop time of 56.6284 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.526 ns/day, 15.730 hours/ns, 17.659 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.274     | 56.274     | 56.274     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059835   | 0.059835   | 0.059835   |   0.0 |  0.11
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.25336    | 0.25336    | 0.25336    |   0.0 |  0.45
Other   |            | 0.04083    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156877 ave 156877 max 156877 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313754 ave 313754 max 313754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313754
Ave neighs/atom = 78.4385
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17514.532   -17514.532   -17672.077   -17672.077    304.78102    304.78102    43964.161    43964.161    70.458082    70.458082 
    3000   -17519.222   -17519.222   -17669.427   -17669.427    290.58208    290.58208    43981.407    43981.407   -627.17199   -627.17199 
Loop time of 55.5947 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.554 ns/day, 15.443 hours/ns, 17.987 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.312     | 55.312     | 55.312     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039777   | 0.039777   | 0.039777   |   0.0 |  0.07
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.2219     | 0.2219     | 0.2219     |   0.0 |  0.40
Other   |            | 0.0205     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156837 ave 156837 max 156837 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313674 ave 313674 max 313674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313674
Ave neighs/atom = 78.4185
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17519.222   -17519.222   -17669.427   -17669.427    290.58208    290.58208    43981.407    43981.407   -627.17199   -627.17199 
    4000    -17523.96    -17523.96   -17670.551   -17670.551    283.58991    283.58991    43981.105    43981.105   -761.48288   -761.48288 
Loop time of 58.7578 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.470 ns/day, 16.322 hours/ns, 17.019 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.46      | 58.46      | 58.46      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039647   | 0.039647   | 0.039647   |   0.0 |  0.07
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.2377     | 0.2377     | 0.2377     |   0.0 |  0.40
Other   |            | 0.02024    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156859 ave 156859 max 156859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313718 ave 313718 max 313718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313718
Ave neighs/atom = 78.4295
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -17523.96    -17523.96   -17670.551   -17670.551    283.58991    283.58991    43981.105    43981.105   -761.48288   -761.48288 
    5000   -17519.021   -17519.021   -17671.344   -17671.344    294.67973    294.67973    43986.201    43986.201   -928.05173   -928.05173 
Loop time of 58.5453 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.476 ns/day, 16.263 hours/ns, 17.081 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.185     | 58.185     | 58.185     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040155   | 0.040155   | 0.040155   |   0.0 |  0.07
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.23959    | 0.23959    | 0.23959    |   0.0 |  0.41
Other   |            | 0.08047    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156841 ave 156841 max 156841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313682 ave 313682 max 313682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313682
Ave neighs/atom = 78.4205
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 294.487120073566, Press = -545.718724819881
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17519.021   -17519.021   -17671.344   -17671.344    294.67973    294.67973    43986.201    43986.201   -928.05173   -928.05173 
    6000   -17516.968   -17516.968   -17670.708   -17670.708    297.41962    297.41962    43957.454    43957.454    361.40295    361.40295 
Loop time of 55.9655 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.544 ns/day, 15.546 hours/ns, 17.868 timesteps/s
69.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.661     | 55.661     | 55.661     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059982   | 0.059982   | 0.059982   |   0.0 |  0.11
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22408    | 0.22408    | 0.22408    |   0.0 |  0.40
Other   |            | 0.02046    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156858 ave 156858 max 156858 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313716 ave 313716 max 313716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313716
Ave neighs/atom = 78.429
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.880016860131, Press = -84.193624068919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17516.968   -17516.968   -17670.708   -17670.708    297.41962    297.41962    43957.454    43957.454    361.40295    361.40295 
    7000    -17519.82    -17519.82   -17672.715   -17672.715     295.7861     295.7861    43918.818    43918.818    1782.5348    1782.5348 
Loop time of 60.1287 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.437 ns/day, 16.702 hours/ns, 16.631 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.684     | 59.684     | 59.684     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080022   | 0.080022   | 0.080022   |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34445    | 0.34445    | 0.34445    |   0.0 |  0.57
Other   |            | 0.02011    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156888 ave 156888 max 156888 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313776 ave 313776 max 313776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313776
Ave neighs/atom = 78.444
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.84565513818, Press = -24.0306148950019
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -17519.82    -17519.82   -17672.715   -17672.715     295.7861     295.7861    43918.818    43918.818    1782.5348    1782.5348 
    8000   -17523.545   -17523.545   -17673.145   -17673.145    289.41145    289.41145    43941.233    43941.233    827.45181    827.45181 
Loop time of 60.7607 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.422 ns/day, 16.878 hours/ns, 16.458 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.378     | 60.378     | 60.378     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059644   | 0.059644   | 0.059644   |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3033     | 0.3033     | 0.3033     |   0.0 |  0.50
Other   |            | 0.02015    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156890 ave 156890 max 156890 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313780 ave 313780 max 313780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313780
Ave neighs/atom = 78.445
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.637799988907, Press = -3.33074216897643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17523.545   -17523.545   -17673.145   -17673.145    289.41145    289.41145    43941.233    43941.233    827.45181    827.45181 
    9000   -17517.141   -17517.141   -17669.999   -17669.999    295.71475    295.71475    43949.832    43949.832    697.62738    697.62738 
Loop time of 58.7155 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.472 ns/day, 16.310 hours/ns, 17.031 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.372     | 58.372     | 58.372     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039793   | 0.039793   | 0.039793   |   0.0 |  0.07
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24269    | 0.24269    | 0.24269    |   0.0 |  0.41
Other   |            | 0.06055    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156925 ave 156925 max 156925 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313850 ave 313850 max 313850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313850
Ave neighs/atom = 78.4625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.393284286334, Press = 1.96868750010144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17517.141   -17517.141   -17669.999   -17669.999    295.71475    295.71475    43949.832    43949.832    697.62738    697.62738 
   10000   -17523.418   -17523.418    -17671.19    -17671.19    285.87554    285.87554    43966.456    43966.456    -205.5153    -205.5153 
Loop time of 56.5731 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.527 ns/day, 15.715 hours/ns, 17.676 timesteps/s
69.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.309     | 56.309     | 56.309     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040264   | 0.040264   | 0.040264   |   0.0 |  0.07
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.16379    | 0.16379    | 0.16379    |   0.0 |  0.29
Other   |            | 0.06037    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156945 ave 156945 max 156945 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313890 ave 313890 max 313890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313890
Ave neighs/atom = 78.4725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.519656436957, Press = 2.93478358655334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17523.418   -17523.418    -17671.19    -17671.19    285.87554    285.87554    43966.456    43966.456    -205.5153    -205.5153 
   11000   -17514.939   -17514.939   -17668.714   -17668.714    297.48676    297.48676    44007.735    44007.735    -1529.474    -1529.474 
Loop time of 58.6733 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.473 ns/day, 16.298 hours/ns, 17.044 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.209     | 58.209     | 58.209     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10041    | 0.10041    | 0.10041    |   0.0 |  0.17
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30322    | 0.30322    | 0.30322    |   0.0 |  0.52
Other   |            | 0.06023    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156883 ave 156883 max 156883 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313766 ave 313766 max 313766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313766
Ave neighs/atom = 78.4415
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.850212181581, Press = 1.07692067292516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17514.939   -17514.939   -17668.714   -17668.714    297.48676    297.48676    44007.735    44007.735    -1529.474    -1529.474 
   12000   -17517.762   -17517.762   -17672.743   -17672.743    299.81997    299.81997    44038.556    44038.556   -3031.7049   -3031.7049 
Loop time of 60.2464 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.434 ns/day, 16.735 hours/ns, 16.599 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.904     | 59.904     | 59.904     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080038   | 0.080038   | 0.080038   |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24212    | 0.24212    | 0.24212    |   0.0 |  0.40
Other   |            | 0.02028    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156850 ave 156850 max 156850 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313700 ave 313700 max 313700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313700
Ave neighs/atom = 78.425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.041499447117, Press = -4.76681173395416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17517.762   -17517.762   -17672.743   -17672.743    299.81997    299.81997    44038.556    44038.556   -3031.7049   -3031.7049 
   13000   -17524.459   -17524.459   -17671.594   -17671.594    284.64185    284.64185    43991.406    43991.406   -1289.5747   -1289.5747 
Loop time of 55.0053 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.571 ns/day, 15.279 hours/ns, 18.180 timesteps/s
70.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.631     | 54.631     | 54.631     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059662   | 0.059662   | 0.059662   |   0.0 |  0.11
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29411    | 0.29411    | 0.29411    |   0.0 |  0.53
Other   |            | 0.02035    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156785 ave 156785 max 156785 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313570 ave 313570 max 313570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313570
Ave neighs/atom = 78.3925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.973598091904, Press = -7.54978475514885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17524.459   -17524.459   -17671.594   -17671.594    284.64185    284.64185    43991.406    43991.406   -1289.5747   -1289.5747 
   14000   -17521.523   -17521.523     -17671.4     -17671.4    289.94712    289.94712    43957.529    43957.529    227.62489    227.62489 
Loop time of 58.0777 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.488 ns/day, 16.133 hours/ns, 17.218 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.673     | 57.673     | 57.673     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079749   | 0.079749   | 0.079749   |   0.0 |  0.14
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26466    | 0.26466    | 0.26466    |   0.0 |  0.46
Other   |            | 0.06008    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156847 ave 156847 max 156847 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313694 ave 313694 max 313694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313694
Ave neighs/atom = 78.4235
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.948899859728, Press = -3.23199772903508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17521.523   -17521.523     -17671.4     -17671.4    289.94712    289.94712    43957.529    43957.529    227.62489    227.62489 
   15000   -17516.508   -17516.508   -17671.942   -17671.942    300.69885    300.69885    43951.799    43951.799    588.43938    588.43938 
Loop time of 60.0195 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.440 ns/day, 16.672 hours/ns, 16.661 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.625     | 59.625     | 59.625     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11998    | 0.11998    | 0.11998    |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23403    | 0.23403    | 0.23403    |   0.0 |  0.39
Other   |            | 0.04031    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156879 ave 156879 max 156879 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313758 ave 313758 max 313758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313758
Ave neighs/atom = 78.4395
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.112096309084, Press = -2.47365432677952
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17516.508   -17516.508   -17671.942   -17671.942    300.69885    300.69885    43951.799    43951.799    588.43938    588.43938 
   16000   -17519.849   -17519.849   -17670.823   -17670.823    292.06946    292.06946    43932.281    43932.281    1326.9152    1326.9152 
Loop time of 58.3425 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.481 ns/day, 16.206 hours/ns, 17.140 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.039     | 58.039     | 58.039     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039956   | 0.039956   | 0.039956   |   0.0 |  0.07
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22406    | 0.22406    | 0.22406    |   0.0 |  0.38
Other   |            | 0.03961    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156870 ave 156870 max 156870 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313740 ave 313740 max 313740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313740
Ave neighs/atom = 78.435
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.136998963798, Press = -0.802903344881408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17519.849   -17519.849   -17670.823   -17670.823    292.06946    292.06946    43932.281    43932.281    1326.9152    1326.9152 
   17000   -17521.798   -17521.798   -17672.497   -17672.497    291.53723    291.53723    43918.503    43918.503    1839.1923    1839.1923 
Loop time of 58.3066 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.482 ns/day, 16.196 hours/ns, 17.151 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.022     | 58.022     | 58.022     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060085   | 0.060085   | 0.060085   |   0.0 |  0.10
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.20412    | 0.20412    | 0.20412    |   0.0 |  0.35
Other   |            | 0.02032    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156927 ave 156927 max 156927 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313854 ave 313854 max 313854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313854
Ave neighs/atom = 78.4635
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.329606966135, Press = 3.28530461493982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17521.798   -17521.798   -17672.497   -17672.497    291.53723    291.53723    43918.503    43918.503    1839.1923    1839.1923 
   18000   -17519.517   -17519.517   -17674.094   -17674.094    299.03862    299.03862    43971.611    43971.611   -374.58086   -374.58086 
Loop time of 53.4881 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.615 ns/day, 14.858 hours/ns, 18.696 timesteps/s
73.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.167     | 53.167     | 53.167     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060212   | 0.060212   | 0.060212   |   0.0 |  0.11
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.24029    | 0.24029    | 0.24029    |   0.0 |  0.45
Other   |            | 0.02031    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156943 ave 156943 max 156943 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313886 ave 313886 max 313886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313886
Ave neighs/atom = 78.4715
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.271596854767, Press = 3.98831864319955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17519.517   -17519.517   -17674.094   -17674.094    299.03862    299.03862    43971.611    43971.611   -374.58086   -374.58086 
   19000   -17519.054   -17519.054   -17671.625   -17671.625    295.15921    295.15921    43987.793    43987.793   -983.67094   -983.67094 
Loop time of 53.5508 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.613 ns/day, 14.875 hours/ns, 18.674 timesteps/s
72.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.267     | 53.267     | 53.267     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05981    | 0.05981    | 0.05981    |   0.0 |  0.11
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20378    | 0.20378    | 0.20378    |   0.0 |  0.38
Other   |            | 0.02025    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156845 ave 156845 max 156845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313690 ave 313690 max 313690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313690
Ave neighs/atom = 78.4225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.129292275183, Press = 0.358842267331139
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17519.054   -17519.054   -17671.625   -17671.625    295.15921    295.15921    43987.793    43987.793   -983.67094   -983.67094 
   20000   -17523.679   -17523.679   -17672.746   -17672.746    288.37966    288.37966    43972.976    43972.976   -601.37429   -601.37429 
Loop time of 52.6288 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.642 ns/day, 14.619 hours/ns, 19.001 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.286     | 52.286     | 52.286     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059793   | 0.059793   | 0.059793   |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24299    | 0.24299    | 0.24299    |   0.0 |  0.46
Other   |            | 0.04002    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156854 ave 156854 max 156854 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313708 ave 313708 max 313708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313708
Ave neighs/atom = 78.427
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.035515805807, Press = -1.15847177501774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17523.679   -17523.679   -17672.746   -17672.746    288.37966    288.37966    43972.976    43972.976   -601.37429   -601.37429 
   21000   -17519.904   -17519.904   -17671.619   -17671.619    293.50123    293.50123    43973.411    43973.411   -467.52437   -467.52437 
Loop time of 55.2536 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.564 ns/day, 15.348 hours/ns, 18.098 timesteps/s
70.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.928     | 54.928     | 54.928     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041151   | 0.041151   | 0.041151   |   0.0 |  0.07
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.26359    | 0.26359    | 0.26359    |   0.0 |  0.48
Other   |            | 0.02037    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156857 ave 156857 max 156857 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313714 ave 313714 max 313714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313714
Ave neighs/atom = 78.4285
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.050151602259, Press = -2.09198124312838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17519.904   -17519.904   -17671.619   -17671.619    293.50123    293.50123    43973.411    43973.411   -467.52437   -467.52437 
   22000   -17518.206   -17518.206   -17668.307   -17668.307    290.37999    290.37999    43950.649    43950.649    650.35119    650.35119 
Loop time of 55.2254 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.564 ns/day, 15.340 hours/ns, 18.108 timesteps/s
70.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.919     | 54.919     | 54.919     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080067   | 0.080067   | 0.080067   |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.20613    | 0.20613    | 0.20613    |   0.0 |  0.37
Other   |            | 0.02023    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156854 ave 156854 max 156854 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313708 ave 313708 max 313708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313708
Ave neighs/atom = 78.427
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.061685340547, Press = -2.53650295172761
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17518.206   -17518.206   -17668.307   -17668.307    290.37999    290.37999    43950.649    43950.649    650.35119    650.35119 
   23000   -17522.111   -17522.111   -17673.059   -17673.059    292.02092    292.02092    43917.846    43917.846    1824.8744    1824.8744 
Loop time of 54.0645 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.598 ns/day, 15.018 hours/ns, 18.496 timesteps/s
72.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.753     | 53.753     | 53.753     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040455   | 0.040455   | 0.040455   |   0.0 |  0.07
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25013    | 0.25013    | 0.25013    |   0.0 |  0.46
Other   |            | 0.0204     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156924 ave 156924 max 156924 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313848 ave 313848 max 313848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313848
Ave neighs/atom = 78.462
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.041789324365, Press = -1.39794791922592
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17522.111   -17522.111   -17673.059   -17673.059    292.02092    292.02092    43917.846    43917.846    1824.8744    1824.8744 
   24000   -17517.151   -17517.151   -17671.664   -17671.664    298.91586    298.91586    43901.814    43901.814    2576.3708    2576.3708 
Loop time of 54.7979 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.577 ns/day, 15.222 hours/ns, 18.249 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.504     | 54.504     | 54.504     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040112   | 0.040112   | 0.040112   |   0.0 |  0.07
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.20338    | 0.20338    | 0.20338    |   0.0 |  0.37
Other   |            | 0.05028    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156965 ave 156965 max 156965 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313930 ave 313930 max 313930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313930
Ave neighs/atom = 78.4825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.990252606889, Press = 0.835148103576746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17517.151   -17517.151   -17671.664   -17671.664    298.91586    298.91586    43901.814    43901.814    2576.3708    2576.3708 
   25000   -17516.182   -17516.182   -17668.373   -17668.373    294.42383    294.42383    43945.819    43945.819    918.30022    918.30022 
Loop time of 52.0841 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.659 ns/day, 14.468 hours/ns, 19.200 timesteps/s
74.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.799     | 51.799     | 51.799     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040329   | 0.040329   | 0.040329   |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22318    | 0.22318    | 0.22318    |   0.0 |  0.43
Other   |            | 0.02144    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156935 ave 156935 max 156935 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313870 ave 313870 max 313870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313870
Ave neighs/atom = 78.4675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.047400702411, Press = 1.64591916508127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17516.182   -17516.182   -17668.373   -17668.373    294.42383    294.42383    43945.819    43945.819    918.30022    918.30022 
   26000   -17520.939   -17520.939   -17673.035   -17673.035    294.24018    294.24018    43969.915    43969.915   -343.43595   -343.43595 
Loop time of 56.308 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.534 ns/day, 15.641 hours/ns, 17.759 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.064     | 56.064     | 56.064     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040313   | 0.040313   | 0.040313   |   0.0 |  0.07
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.16356    | 0.16356    | 0.16356    |   0.0 |  0.29
Other   |            | 0.04034    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156960 ave 156960 max 156960 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313920 ave 313920 max 313920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313920
Ave neighs/atom = 78.48
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
43963.8724333466

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0