# 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 3.1435002833604813*${_u_distance}
variable latticeconst_converted equal 3.1435002833604813*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.14350028336048
Lattice spacing in x,y,z = 3.1435 3.1435 3.1435
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.435 31.435 31.435)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000290155 secs

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Mo
mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31062.7936380339    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31062.7936380339/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31062.7936380339/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31062.7936380339/(1*1*${_u_distance})
variable      V0_metal equal 31062.7936380339/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31062.7936380339*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31062.7936380339 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 10.0166
  ghost atom cutoff = 10.0166
  binsize = 5.00828, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.0166
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13301.344   -13301.344   -13387.426   -13387.426       333.15       333.15    31062.794    31062.794    2959.9976    2959.9976 
    1000   -13216.079   -13216.079   -13302.091   -13302.091    332.87344    332.87344    31258.921    31258.921   -2981.9205   -2981.9205 
Loop time of 26.7109 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.235 ns/day, 7.420 hours/ns, 37.438 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.343     | 26.343     | 26.343     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1221     | 0.1221     | 0.1221     |   0.0 |  0.46
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.21289    | 0.21289    | 0.21289    |   0.0 |  0.80
Other   |            | 0.03319    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564000 ave 564000 max 564000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564000
Ave neighs/atom = 282
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) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13216.079   -13216.079   -13302.091   -13302.091    332.87344    332.87344    31258.921    31258.921   -2981.9205   -2981.9205 
    2000   -13218.414   -13218.414   -13305.987   -13305.987    338.91574    338.91574    31211.536    31211.536    1998.9699    1998.9699 
Loop time of 29.2975 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.949 ns/day, 8.138 hours/ns, 34.133 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.839     | 28.839     | 28.839     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12157    | 0.12157    | 0.12157    |   0.0 |  0.41
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.32353    | 0.32353    | 0.32353    |   0.0 |  1.10
Other   |            | 0.0131     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  545994 ave 545994 max 545994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 545994
Ave neighs/atom = 272.997
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) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13218.414   -13218.414   -13305.987   -13305.987    338.91574    338.91574    31211.536    31211.536    1998.9699    1998.9699 
    3000   -13229.935   -13229.935   -13318.156   -13318.156    341.42472    341.42472    31287.764    31287.764   -1279.3514   -1279.3514 
Loop time of 29.4518 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.934 ns/day, 8.181 hours/ns, 33.954 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.872     | 28.872     | 28.872     |   0.0 | 98.03
Neigh   | 0.032986   | 0.032986   | 0.032986   |   0.0 |  0.11
Comm    | 0.20176    | 0.20176    | 0.20176    |   0.0 |  0.69
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29226    | 0.29226    | 0.29226    |   0.0 |  0.99
Other   |            | 0.05298    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6910 ave 6910 max 6910 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  548982 ave 548982 max 548982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548982
Ave neighs/atom = 274.491
Neighbor list builds = 1
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) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13229.935   -13229.935   -13318.156   -13318.156    341.42472    341.42472    31287.764    31287.764   -1279.3514   -1279.3514 
    4000   -13248.659   -13248.659   -13333.235   -13333.235    327.31671    327.31671    31245.398    31245.398    601.71316    601.71316 
Loop time of 26.2327 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.294 ns/day, 7.287 hours/ns, 38.120 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.934     | 25.934     | 25.934     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060681   | 0.060681   | 0.060681   |   0.0 |  0.23
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.16155    | 0.16155    | 0.16155    |   0.0 |  0.62
Other   |            | 0.0768     |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6849 ave 6849 max 6849 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549780 ave 549780 max 549780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549780
Ave neighs/atom = 274.89
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) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13248.659   -13248.659   -13333.235   -13333.235    327.31671    327.31671    31245.398    31245.398    601.71316    601.71316 
    5000   -13250.299   -13250.299     -13333.9     -13333.9    323.54453    323.54453    31264.168    31264.168    -985.6928    -985.6928 
Loop time of 26.8639 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.216 ns/day, 7.462 hours/ns, 37.225 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.38      | 26.38      | 26.38      |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14057    | 0.14057    | 0.14057    |   0.0 |  0.52
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.31045    | 0.31045    | 0.31045    |   0.0 |  1.16
Other   |            | 0.03287    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6857 ave 6857 max 6857 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549702 ave 549702 max 549702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549702
Ave neighs/atom = 274.851
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 = 326.929899902047, Press = -46.4220816534376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13250.299   -13250.299     -13333.9     -13333.9    323.54453    323.54453    31264.168    31264.168    -985.6928    -985.6928 
    6000   -13245.367   -13245.367   -13329.591   -13329.591    325.95181    325.95181    31259.303    31259.303    835.63027    835.63027 
Loop time of 27.5565 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.135 ns/day, 7.655 hours/ns, 36.289 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.298     | 27.298     | 27.298     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08085    | 0.08085    | 0.08085    |   0.0 |  0.29
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.16495    | 0.16495    | 0.16495    |   0.0 |  0.60
Other   |            | 0.0129     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6849 ave 6849 max 6849 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549902 ave 549902 max 549902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549902
Ave neighs/atom = 274.951
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 = 331.687517568889, Press = 101.361113786937
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13245.367   -13245.367   -13329.591   -13329.591    325.95181    325.95181    31259.303    31259.303    835.63027    835.63027 
    7000   -13251.475   -13251.475   -13336.388   -13336.388     328.6232     328.6232     31246.88     31246.88    760.49446    760.49446 
Loop time of 27.2279 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.173 ns/day, 7.563 hours/ns, 36.727 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.91      | 26.91      | 26.91      |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060342   | 0.060342   | 0.060342   |   0.0 |  0.22
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.24469    | 0.24469    | 0.24469    |   0.0 |  0.90
Other   |            | 0.01294    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6831 ave 6831 max 6831 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551554 ave 551554 max 551554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551554
Ave neighs/atom = 275.777
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 = 331.730571670843, Press = -18.5196527271075
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13251.475   -13251.475   -13336.388   -13336.388     328.6232     328.6232     31246.88     31246.88    760.49446    760.49446 
    8000   -13245.953   -13245.953   -13332.991   -13332.991    336.84495    336.84495    31273.524    31273.524   -1251.2367   -1251.2367 
Loop time of 26.1587 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.303 ns/day, 7.266 hours/ns, 38.228 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.911     | 25.911     | 25.911     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10025    | 0.10025    | 0.10025    |   0.0 |  0.38
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1045     | 0.1045     | 0.1045     |   0.0 |  0.40
Other   |            | 0.04292    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6844 ave 6844 max 6844 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550836 ave 550836 max 550836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550836
Ave neighs/atom = 275.418
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 = 332.147525787153, Press = 20.1224425946999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13245.953   -13245.953   -13332.991   -13332.991    336.84495    336.84495    31273.524    31273.524   -1251.2367   -1251.2367 
    9000    -13244.06    -13244.06   -13332.117   -13332.117    340.78738    340.78738    31256.594    31256.594    1028.1034    1028.1034 
Loop time of 23.9386 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.609 ns/day, 6.650 hours/ns, 41.774 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.711     | 23.711     | 23.711     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13038    | 0.13038    | 0.13038    |   0.0 |  0.54
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.084709   | 0.084709   | 0.084709   |   0.0 |  0.35
Other   |            | 0.01289    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6845 ave 6845 max 6845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550784 ave 550784 max 550784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550784
Ave neighs/atom = 275.392
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 = 332.46623658378, Press = 7.79705792989803
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13244.06    -13244.06   -13332.117   -13332.117    340.78738    340.78738    31256.594    31256.594    1028.1034    1028.1034 
   10000   -13247.708   -13247.708   -13332.543   -13332.543    328.32318    328.32318    31263.384    31263.384   -184.98431   -184.98431 
Loop time of 22.1 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.910 ns/day, 6.139 hours/ns, 45.249 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.843     | 21.843     | 21.843     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079983   | 0.079983   | 0.079983   |   0.0 |  0.36
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16403    | 0.16403    | 0.16403    |   0.0 |  0.74
Other   |            | 0.01286    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6811 ave 6811 max 6811 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551032 ave 551032 max 551032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551032
Ave neighs/atom = 275.516
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 = 333.045315310539, Press = 5.51818359640556
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13247.708   -13247.708   -13332.543   -13332.543    328.32318    328.32318    31263.384    31263.384   -184.98431   -184.98431 
   11000   -13247.951   -13247.951    -13333.45    -13333.45    330.88798    330.88798    31252.669    31252.669    963.95671    963.95671 
Loop time of 22.9158 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.770 ns/day, 6.365 hours/ns, 43.638 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.618     | 22.618     | 22.618     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080275   | 0.080275   | 0.080275   |   0.0 |  0.35
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20484    | 0.20484    | 0.20484    |   0.0 |  0.89
Other   |            | 0.01295    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6828 ave 6828 max 6828 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550428 ave 550428 max 550428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550428
Ave neighs/atom = 275.214
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 = 332.524718905975, Press = 5.45622822520173
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13247.951   -13247.951    -13333.45    -13333.45    330.88798    330.88798    31252.669    31252.669    963.95671    963.95671 
   12000   -13243.541   -13243.541   -13331.931   -13331.931    342.07911    342.07911    31288.443    31288.443   -1788.0492   -1788.0492 
Loop time of 22.3208 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.871 ns/day, 6.200 hours/ns, 44.801 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.073     | 22.073     | 22.073     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05978    | 0.05978    | 0.05978    |   0.0 |  0.27
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.15481    | 0.15481    | 0.15481    |   0.0 |  0.69
Other   |            | 0.03288    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6826 ave 6826 max 6826 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550920 ave 550920 max 550920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550920
Ave neighs/atom = 275.46
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 = 332.770921190315, Press = 6.23881040045157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13243.541   -13243.541   -13331.931   -13331.931    342.07911    342.07911    31288.443    31288.443   -1788.0492   -1788.0492 
   13000   -13246.805   -13246.805   -13333.973   -13333.973    337.34701    337.34701    31235.999    31235.999    2288.6762    2288.6762 
Loop time of 21.5085 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.017 ns/day, 5.975 hours/ns, 46.493 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.29      | 21.29      | 21.29      |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060443   | 0.060443   | 0.060443   |   0.0 |  0.28
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12483    | 0.12483    | 0.12483    |   0.0 |  0.58
Other   |            | 0.0328     |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6821 ave 6821 max 6821 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550820 ave 550820 max 550820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550820
Ave neighs/atom = 275.41
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 = 332.860735577195, Press = 2.40672816605459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13246.805   -13246.805   -13333.973   -13333.973    337.34701    337.34701    31235.999    31235.999    2288.6762    2288.6762 
   14000   -13244.534   -13244.534   -13332.649   -13332.649    341.01548    341.01548    31313.498    31313.498   -4446.9427   -4446.9427 
Loop time of 23.4538 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.684 ns/day, 6.515 hours/ns, 42.637 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.115     | 23.115     | 23.115     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1001     | 0.1001     | 0.1001     |   0.0 |  0.43
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20523    | 0.20523    | 0.20523    |   0.0 |  0.88
Other   |            | 0.03308    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6839 ave 6839 max 6839 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551004 ave 551004 max 551004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551004
Ave neighs/atom = 275.502
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 = 333.181690119296, Press = 5.85758774717841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13244.534   -13244.534   -13332.649   -13332.649    341.01548    341.01548    31313.498    31313.498   -4446.9427   -4446.9427 
   15000    -13246.16    -13246.16   -13332.621   -13332.621    334.61401    334.61401    31233.302    31233.302     3072.553     3072.553 
Loop time of 22.5618 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.829 ns/day, 6.267 hours/ns, 44.323 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.203     | 22.203     | 22.203     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086644   | 0.086644   | 0.086644   |   0.0 |  0.38
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.23885    | 0.23885    | 0.23885    |   0.0 |  1.06
Other   |            | 0.03317    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6837 ave 6837 max 6837 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549906 ave 549906 max 549906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549906
Ave neighs/atom = 274.953
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 = 333.158045618828, Press = 2.88779175325327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13246.16    -13246.16   -13332.621   -13332.621    334.61401    334.61401    31233.302    31233.302     3072.553     3072.553 
   16000   -13244.513   -13244.513   -13330.697   -13330.697    333.54175    333.54175    31272.397    31272.397   -673.68524   -673.68524 
Loop time of 22.8757 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.777 ns/day, 6.354 hours/ns, 43.715 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.685     | 22.685     | 22.685     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060134   | 0.060134   | 0.060134   |   0.0 |  0.26
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.11524    | 0.11524    | 0.11524    |   0.0 |  0.50
Other   |            | 0.01524    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6813 ave 6813 max 6813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552042 ave 552042 max 552042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552042
Ave neighs/atom = 276.021
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 = 333.547358134073, Press = 2.0754005435993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13244.513   -13244.513   -13330.697   -13330.697    333.54175    333.54175    31272.397    31272.397   -673.68524   -673.68524 
   17000   -13249.808   -13249.808   -13334.332   -13334.332    327.11801    327.11801    31258.721    31258.721    328.89339    328.89339 
Loop time of 23.206 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.723 ns/day, 6.446 hours/ns, 43.092 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.837     | 22.837     | 22.837     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10118    | 0.10118    | 0.10118    |   0.0 |  0.44
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.21476    | 0.21476    | 0.21476    |   0.0 |  0.93
Other   |            | 0.05284    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6832 ave 6832 max 6832 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550268 ave 550268 max 550268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550268
Ave neighs/atom = 275.134
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 = 333.410125034317, Press = 3.71587121975765
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13249.808   -13249.808   -13334.332   -13334.332    327.11801    327.11801    31258.721    31258.721    328.89339    328.89339 
   18000   -13245.343   -13245.343   -13332.797   -13332.797    338.45784    338.45784    31268.654    31268.654   -201.25562   -201.25562 
Loop time of 21.755 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.972 ns/day, 6.043 hours/ns, 45.967 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.456     | 21.456     | 21.456     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080004   | 0.080004   | 0.080004   |   0.0 |  0.37
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20641    | 0.20641    | 0.20641    |   0.0 |  0.95
Other   |            | 0.01289    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6824 ave 6824 max 6824 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550982 ave 550982 max 550982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550982
Ave neighs/atom = 275.491
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 = 333.405776850658, Press = 0.840201014642772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13245.343   -13245.343   -13332.797   -13332.797    338.45784    338.45784    31268.654    31268.654   -201.25562   -201.25562 
   19000   -13247.323   -13247.323   -13330.171   -13330.171    320.62885    320.62885    31260.314    31260.314    529.28476    529.28476 
Loop time of 22.45 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.849 ns/day, 6.236 hours/ns, 44.543 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.192     | 22.192     | 22.192     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060084   | 0.060084   | 0.060084   |   0.0 |  0.27
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16482    | 0.16482    | 0.16482    |   0.0 |  0.73
Other   |            | 0.03309    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6817 ave 6817 max 6817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551168 ave 551168 max 551168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551168
Ave neighs/atom = 275.584
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 = 333.381081907539, Press = 3.29307037683854
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13247.323   -13247.323   -13330.171   -13330.171    320.62885    320.62885    31260.314    31260.314    529.28476    529.28476 
   20000   -13244.773   -13244.773   -13330.003   -13330.003    329.84937    329.84937    31274.127    31274.127   -540.28436   -540.28436 
Loop time of 22.3925 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.858 ns/day, 6.220 hours/ns, 44.658 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.085     | 22.085     | 22.085     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060139   | 0.060139   | 0.060139   |   0.0 |  0.27
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.18454    | 0.18454    | 0.18454    |   0.0 |  0.82
Other   |            | 0.06273    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6823 ave 6823 max 6823 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550504 ave 550504 max 550504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550504
Ave neighs/atom = 275.252
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 = 333.346532206303, Press = -1.10579782363895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13244.773   -13244.773   -13330.003   -13330.003    329.84937    329.84937    31274.127    31274.127   -540.28436   -540.28436 
   21000   -13247.249   -13247.249   -13333.248   -13333.248    332.82706    332.82706    31260.505    31260.505    285.96717    285.96717 
Loop time of 23.5004 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.677 ns/day, 6.528 hours/ns, 42.553 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.181     | 23.181     | 23.181     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080733   | 0.080733   | 0.080733   |   0.0 |  0.34
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.22567    | 0.22567    | 0.22567    |   0.0 |  0.96
Other   |            | 0.01294    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6833 ave 6833 max 6833 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551066 ave 551066 max 551066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551066
Ave neighs/atom = 275.533
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 = 333.248620155318, Press = 4.99670026291479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13247.249   -13247.249   -13333.248   -13333.248    332.82706    332.82706    31260.505    31260.505    285.96717    285.96717 
   22000   -13243.614   -13243.614   -13330.349   -13330.349    335.67601    335.67601    31256.163    31256.163    1080.3295    1080.3295 
Loop time of 22.4194 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.854 ns/day, 6.228 hours/ns, 44.604 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.18      | 22.18      | 22.18      |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10055    | 0.10055    | 0.10055    |   0.0 |  0.45
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12559    | 0.12559    | 0.12559    |   0.0 |  0.56
Other   |            | 0.0129     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6829 ave 6829 max 6829 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551354 ave 551354 max 551354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551354
Ave neighs/atom = 275.677
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 = 333.209333005395, Press = -2.10609348162166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13243.614   -13243.614   -13330.349   -13330.349    335.67601    335.67601    31256.163    31256.163    1080.3295    1080.3295 
   23000   -13245.362   -13245.362   -13332.557   -13332.557    337.45495    337.45495    31285.685    31285.685   -1764.8853   -1764.8853 
Loop time of 23.2084 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.723 ns/day, 6.447 hours/ns, 43.088 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.991     | 22.991     | 22.991     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060154   | 0.060154   | 0.060154   |   0.0 |  0.26
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12463    | 0.12463    | 0.12463    |   0.0 |  0.54
Other   |            | 0.03294    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6840 ave 6840 max 6840 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550942 ave 550942 max 550942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550942
Ave neighs/atom = 275.471
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 = 333.284126456382, Press = 3.49923713812859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13245.362   -13245.362   -13332.557   -13332.557    337.45495    337.45495    31285.685    31285.685   -1764.8853   -1764.8853 
   24000   -13248.499   -13248.499   -13335.536   -13335.536     336.8398     336.8398    31251.756    31251.756    858.47268    858.47268 
Loop time of 20.3408 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.248 ns/day, 5.650 hours/ns, 49.162 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.091     | 20.091     | 20.091     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080737   | 0.080737   | 0.080737   |   0.0 |  0.40
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.11548    | 0.11548    | 0.11548    |   0.0 |  0.57
Other   |            | 0.05317    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6832 ave 6832 max 6832 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550848 ave 550848 max 550848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550848
Ave neighs/atom = 275.424
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 = 333.297607112287, Press = -0.661158435280894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13248.499   -13248.499   -13335.536   -13335.536     336.8398     336.8398    31251.756    31251.756    858.47268    858.47268 
   25000   -13244.763   -13244.763   -13332.225   -13332.225    338.48873    338.48873    31282.771    31282.771   -1748.8009   -1748.8009 
Loop time of 21.5076 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.017 ns/day, 5.974 hours/ns, 46.495 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.229     | 21.229     | 21.229     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12054    | 0.12054    | 0.12054    |   0.0 |  0.56
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14477    | 0.14477    | 0.14477    |   0.0 |  0.67
Other   |            | 0.01296    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6829 ave 6829 max 6829 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551622 ave 551622 max 551622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551622
Ave neighs/atom = 275.811
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 = 333.129321173956, Press = 2.56014988917507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13244.763   -13244.763   -13332.225   -13332.225    338.48873    338.48873    31282.771    31282.771   -1748.8009   -1748.8009 
   26000   -13249.407   -13249.407   -13333.682   -13333.682    326.15557    326.15557    31249.498    31249.498    1148.0719    1148.0719 
Loop time of 21.0593 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.103 ns/day, 5.850 hours/ns, 47.485 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.821     | 20.821     | 20.821     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080255   | 0.080255   | 0.080255   |   0.0 |  0.38
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14466    | 0.14466    | 0.14466    |   0.0 |  0.69
Other   |            | 0.01291    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6829 ave 6829 max 6829 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550418 ave 550418 max 550418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550418
Ave neighs/atom = 275.209
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 = 333.072038521999, Press = 1.008769249124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13249.407   -13249.407   -13333.682   -13333.682    326.15557    326.15557    31249.498    31249.498    1148.0719    1148.0719 
   27000   -13246.599   -13246.599    -13332.63    -13332.63    332.95006    332.95006    31277.965    31277.965   -1170.8366   -1170.8366 
Loop time of 22.1213 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.906 ns/day, 6.145 hours/ns, 45.205 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.903     | 21.903     | 21.903     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060117   | 0.060117   | 0.060117   |   0.0 |  0.27
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12495    | 0.12495    | 0.12495    |   0.0 |  0.56
Other   |            | 0.03287    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6819 ave 6819 max 6819 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551192 ave 551192 max 551192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551192
Ave neighs/atom = 275.596
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
31263.3020959029

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0