# 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 4.024845376610756*${_u_distance}
variable latticeconst_converted equal 4.024845376610756*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.02484537661076
Lattice spacing in x,y,z = 4.02485 4.02485 4.02485
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.2485 40.2485 40.2485)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000472784 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 65200.0009270542    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65200.0009270542/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65200.0009270542/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65200.0009270542/(1*1*${_u_distance})
variable      V0_metal equal 65200.0009270542/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65200.0009270542*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65200.0009270542 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 = 8.365
  ghost atom cutoff = 8.365
  binsize = 4.1825, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.365
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10432.386   -10432.386   -10583.918   -10583.918       293.15       293.15    65200.001    65200.001    2482.4377    2482.4377 
    1000   -10262.806   -10262.806   -10423.303   -10423.303    310.49181    310.49181    66717.465    66717.465   -193.00923   -193.00923 
Loop time of 18.7757 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.602 ns/day, 5.215 hours/ns, 53.260 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.414     | 18.414     | 18.414     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092885   | 0.092885   | 0.092885   |   0.0 |  0.49
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.22676    | 0.22676    | 0.22676    |   0.0 |  1.21
Other   |            | 0.0416     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10262.806   -10262.806   -10423.303   -10423.303    310.49181    310.49181    66717.465    66717.465   -193.00923   -193.00923 
    2000   -10280.338   -10280.338   -10427.291   -10427.291    284.28991    284.28991    66666.655    66666.655   -128.33428   -128.33428 
Loop time of 17.8887 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.830 ns/day, 4.969 hours/ns, 55.901 timesteps/s
69.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.558     | 17.558     | 17.558     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053261   | 0.053261   | 0.053261   |   0.0 |  0.30
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.23602    | 0.23602    | 0.23602    |   0.0 |  1.32
Other   |            | 0.04153    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8179 ave 8179 max 8179 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:  565056 ave 565056 max 565056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565056
Ave neighs/atom = 141.264
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10280.338   -10280.338   -10427.291   -10427.291    284.28991    284.28991    66666.655    66666.655   -128.33428   -128.33428 
    3000    -10268.81    -10268.81   -10421.369   -10421.369    295.13591    295.13591    66729.239    66729.239   -107.28312   -107.28312 
Loop time of 16.4111 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.265 ns/day, 4.559 hours/ns, 60.934 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.03      | 16.03      | 16.03      |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072968   | 0.072968   | 0.072968   |   0.0 |  0.44
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.28644    | 0.28644    | 0.28644    |   0.0 |  1.75
Other   |            | 0.02156    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  565138 ave 565138 max 565138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565138
Ave neighs/atom = 141.285
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -10268.81    -10268.81   -10421.369   -10421.369    295.13591    295.13591    66729.239    66729.239   -107.28312   -107.28312 
    4000   -10278.168   -10278.168   -10425.876   -10425.876     285.7512     285.7512    66651.045    66651.045     271.4695     271.4695 
Loop time of 17.215 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.019 ns/day, 4.782 hours/ns, 58.089 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    | 16.833     | 16.833     | 16.833     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053229   | 0.053229   | 0.053229   |   0.0 |  0.31
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.28677    | 0.28677    | 0.28677    |   0.0 |  1.67
Other   |            | 0.04153    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8177 ave 8177 max 8177 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:  565304 ave 565304 max 565304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565304
Ave neighs/atom = 141.326
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10278.168   -10278.168   -10425.876   -10425.876     285.7512     285.7512    66651.045    66651.045     271.4695     271.4695 
    5000   -10270.311   -10270.311   -10422.698   -10422.698    294.80261    294.80261     66728.73     66728.73   -253.91519   -253.91519 
Loop time of 17.8678 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.836 ns/day, 4.963 hours/ns, 55.967 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.545     | 17.545     | 17.545     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094648   | 0.094648   | 0.094648   |   0.0 |  0.53
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.20625    | 0.20625    | 0.20625    |   0.0 |  1.15
Other   |            | 0.02152    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 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:  565544 ave 565544 max 565544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565544
Ave neighs/atom = 141.386
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 = 295.368722196752, Press = -671.472833798957
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10270.311   -10270.311   -10422.698   -10422.698    294.80261    294.80261     66728.73     66728.73   -253.91519   -253.91519 
    6000   -10276.458   -10276.458   -10426.751   -10426.751    290.75095    290.75095    66779.121    66779.121   -1244.3618   -1244.3618 
Loop time of 25.3412 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.409 ns/day, 7.039 hours/ns, 39.461 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.934     | 24.934     | 24.934     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053403   | 0.053403   | 0.053403   |   0.0 |  0.21
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.33243    | 0.33243    | 0.33243    |   0.0 |  1.31
Other   |            | 0.02168    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 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:  565352 ave 565352 max 565352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565352
Ave neighs/atom = 141.338
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 = 292.786489409054, Press = -44.6069531538161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10276.458   -10276.458   -10426.751   -10426.751    290.75095    290.75095    66779.121    66779.121   -1244.3618   -1244.3618 
    7000    -10272.47    -10272.47    -10425.87    -10425.87    296.76337    296.76337    66762.922    66762.922   -989.34396   -989.34396 
Loop time of 25.3485 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.408 ns/day, 7.041 hours/ns, 39.450 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.71      | 24.71      | 24.71      |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17385    | 0.17385    | 0.17385    |   0.0 |  0.69
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44313    | 0.44313    | 0.44313    |   0.0 |  1.75
Other   |            | 0.02175    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8173 ave 8173 max 8173 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:  565010 ave 565010 max 565010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565010
Ave neighs/atom = 141.252
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 = 293.293585686782, Press = -12.6859079840699
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -10272.47    -10272.47    -10425.87    -10425.87    296.76337    296.76337    66762.922    66762.922   -989.34396   -989.34396 
    8000   -10274.461   -10274.461   -10423.925   -10423.925    289.14805    289.14805     66646.19     66646.19    474.12794    474.12794 
Loop time of 25.2068 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.428 ns/day, 7.002 hours/ns, 39.672 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.72      | 24.72      | 24.72      |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093262   | 0.093262   | 0.093262   |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33145    | 0.33145    | 0.33145    |   0.0 |  1.31
Other   |            | 0.06167    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 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:  564976 ave 564976 max 564976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564976
Ave neighs/atom = 141.244
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 = 293.0263667336, Press = 3.92947295424049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10274.461   -10274.461   -10423.925   -10423.925    289.14805    289.14805     66646.19     66646.19    474.12794    474.12794 
    9000   -10270.637   -10270.637   -10423.506   -10423.506    295.73607    295.73607    66690.607    66690.607    51.230553    51.230553 
Loop time of 25.3082 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.414 ns/day, 7.030 hours/ns, 39.513 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.821     | 24.821     | 24.821     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07402    | 0.07402    | 0.07402    |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31196    | 0.31196    | 0.31196    |   0.0 |  1.23
Other   |            | 0.1016     |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8179 ave 8179 max 8179 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:  565292 ave 565292 max 565292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565292
Ave neighs/atom = 141.323
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 = 293.484031222018, Press = -3.46673675509013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10270.637   -10270.637   -10423.506   -10423.506    295.73607    295.73607    66690.607    66690.607    51.230553    51.230553 
   10000   -10276.626   -10276.626   -10427.734   -10427.734    292.32813    292.32813    66648.433    66648.433    172.84118    172.84118 
Loop time of 25.1767 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.432 ns/day, 6.994 hours/ns, 39.719 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.617     | 24.617     | 24.617     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053258   | 0.053258   | 0.053258   |   0.0 |  0.21
Output  | 0.023001   | 0.023001   | 0.023001   |   0.0 |  0.09
Modify  | 0.4421     | 0.4421     | 0.4421     |   0.0 |  1.76
Other   |            | 0.04166    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8167 ave 8167 max 8167 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:  565140 ave 565140 max 565140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565140
Ave neighs/atom = 141.285
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 = 293.425553957354, Press = -2.26214854387755
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10276.626   -10276.626   -10427.734   -10427.734    292.32813    292.32813    66648.433    66648.433    172.84118    172.84118 
   11000   -10270.196   -10270.196   -10424.244   -10424.244    298.01752    298.01752    66643.039    66643.039    646.64201    646.64201 
Loop time of 25.1643 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.433 ns/day, 6.990 hours/ns, 39.739 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.698     | 24.698     | 24.698     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12318    | 0.12318    | 0.12318    |   0.0 |  0.49
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.32171    | 0.32171    | 0.32171    |   0.0 |  1.28
Other   |            | 0.02168    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8168 ave 8168 max 8168 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:  565230 ave 565230 max 565230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565230
Ave neighs/atom = 141.308
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 = 293.387711677988, Press = -2.73767746386547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10270.196   -10270.196   -10424.244   -10424.244    298.01752    298.01752    66643.039    66643.039    646.64201    646.64201 
   12000   -10275.995   -10275.995   -10425.742   -10425.742    289.69538    289.69538    66579.914    66579.914    1079.6487    1079.6487 
Loop time of 25.1257 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.439 ns/day, 6.979 hours/ns, 39.800 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.619     | 24.619     | 24.619     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15319    | 0.15319    | 0.15319    |   0.0 |  0.61
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31177    | 0.31177    | 0.31177    |   0.0 |  1.24
Other   |            | 0.04168    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  565546 ave 565546 max 565546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565546
Ave neighs/atom = 141.387
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 = 293.109483627787, Press = -5.66319581099493
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10275.995   -10275.995   -10425.742   -10425.742    289.69538    289.69538    66579.914    66579.914    1079.6487    1079.6487 
   13000   -10271.705   -10271.705   -10426.228   -10426.228    298.93534    298.93534    66642.755    66642.755     326.2382     326.2382 
Loop time of 24.3715 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.545 ns/day, 6.770 hours/ns, 41.032 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.864     | 23.864     | 23.864     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073607   | 0.073607   | 0.073607   |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41242    | 0.41242    | 0.41242    |   0.0 |  1.69
Other   |            | 0.02168    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  565756 ave 565756 max 565756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565756
Ave neighs/atom = 141.439
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 = 292.995333126549, Press = -7.05864979642178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10271.705   -10271.705   -10426.228   -10426.228    298.93534    298.93534    66642.755    66642.755     326.2382     326.2382 
   14000   -10273.116   -10273.116   -10425.227   -10425.227    294.26906    294.26906    66654.793    66654.793    357.24559    357.24559 
Loop time of 22.9559 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.764 ns/day, 6.377 hours/ns, 43.562 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.569     | 22.569     | 22.569     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07316    | 0.07316    | 0.07316    |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23218    | 0.23218    | 0.23218    |   0.0 |  1.01
Other   |            | 0.08165    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  565164 ave 565164 max 565164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565164
Ave neighs/atom = 141.291
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 = 292.911385637179, Press = -6.28510728386665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10273.116   -10273.116   -10425.227   -10425.227    294.26906    294.26906    66654.793    66654.793    357.24559    357.24559 
   15000   -10275.324   -10275.324   -10426.064   -10426.064    291.61647    291.61647    66684.854    66684.854   -57.033099   -57.033099 
Loop time of 23.6929 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.647 ns/day, 6.581 hours/ns, 42.207 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.16      | 23.16      | 23.16      |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17541    | 0.17541    | 0.17541    |   0.0 |  0.74
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31695    | 0.31695    | 0.31695    |   0.0 |  1.34
Other   |            | 0.04007    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  565380 ave 565380 max 565380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565380
Ave neighs/atom = 141.345
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 = 293.041857266844, Press = -5.02318273765615
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10275.324   -10275.324   -10426.064   -10426.064    291.61647    291.61647    66684.854    66684.854   -57.033099   -57.033099 
   16000   -10269.439   -10269.439   -10424.899   -10424.899    300.74743    300.74743    66721.437    66721.437   -349.12929   -349.12929 
Loop time of 24.5442 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.520 ns/day, 6.818 hours/ns, 40.743 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.124     | 24.124     | 24.124     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093232   | 0.093232   | 0.093232   |   0.0 |  0.38
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.25086    | 0.25086    | 0.25086    |   0.0 |  1.02
Other   |            | 0.07571    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8173 ave 8173 max 8173 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:  565134 ave 565134 max 565134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565134
Ave neighs/atom = 141.284
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 = 293.176078004237, Press = -3.43303127644006
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10269.439   -10269.439   -10424.899   -10424.899    300.74743    300.74743    66721.437    66721.437   -349.12929   -349.12929 
   17000   -10276.417   -10276.417   -10428.274   -10428.274    293.77762    293.77762     66693.29     66693.29   -434.44514   -434.44514 
Loop time of 24.6738 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.502 ns/day, 6.854 hours/ns, 40.529 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.265     | 24.265     | 24.265     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093703   | 0.093703   | 0.093703   |   0.0 |  0.38
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.27291    | 0.27291    | 0.27291    |   0.0 |  1.11
Other   |            | 0.04178    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  565172 ave 565172 max 565172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565172
Ave neighs/atom = 141.293
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 = 293.256092604817, Press = -3.69715256486799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10276.417   -10276.417   -10428.274   -10428.274    293.77762    293.77762     66693.29     66693.29   -434.44514   -434.44514 
   18000   -10273.502   -10273.502   -10424.905   -10424.905    292.89973    292.89973     66757.81     66757.81   -929.74833   -929.74833 
Loop time of 23.8158 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.628 ns/day, 6.616 hours/ns, 41.989 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.348     | 23.348     | 23.348     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093404   | 0.093404   | 0.093404   |   0.0 |  0.39
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3329     | 0.3329     | 0.3329     |   0.0 |  1.40
Other   |            | 0.0414     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  564780 ave 564780 max 564780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564780
Ave neighs/atom = 141.195
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 = 293.24814534738, Press = -1.78989907184381
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10273.502   -10273.502   -10424.905   -10424.905    292.89973    292.89973     66757.81     66757.81   -929.74833   -929.74833 
   19000   -10272.003   -10272.003   -10424.084   -10424.084    294.21129    294.21129    66704.287    66704.287    -119.0679    -119.0679 
Loop time of 26.6264 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.245 ns/day, 7.396 hours/ns, 37.557 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.07      | 26.07      | 26.07      |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13311    | 0.13311    | 0.13311    |   0.0 |  0.50
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35927    | 0.35927    | 0.35927    |   0.0 |  1.35
Other   |            | 0.06379    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 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:  564918 ave 564918 max 564918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564918
Ave neighs/atom = 141.23
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 = 293.36092844416, Press = 0.493623673831561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -10272.003   -10272.003   -10424.084   -10424.084    294.21129    294.21129    66704.287    66704.287    -119.0679    -119.0679 
   20000   -10278.068   -10278.068   -10426.862   -10426.862    287.85307    287.85307     66606.11     66606.11    719.35269    719.35269 
Loop time of 26.065 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.315 ns/day, 7.240 hours/ns, 38.366 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    | 25.56      | 25.56      | 25.56      |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13306    | 0.13306    | 0.13306    |   0.0 |  0.51
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3102     | 0.3102     | 0.3102     |   0.0 |  1.19
Other   |            | 0.06146    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8163 ave 8163 max 8163 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:  565124 ave 565124 max 565124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565124
Ave neighs/atom = 141.281
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
66683.1628252613

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0