# 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 5.034461110830307*${_u_distance}
variable latticeconst_converted equal 5.034461110830307*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.03446111083031
Lattice spacing in x,y,z = 5.03446 5.03446 5.03446
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (50.3446 50.3446 50.3446)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000286102 secs

variable mass_converted equal 137.327*${_u_mass}
variable mass_converted equal 137.327*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ba__MO_229241184339_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Ba
mass          1 ${mass_converted}
mass          1 137.327

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 127602.437759586    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 127602.437759586/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 127602.437759586/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 127602.437759586/(1*1*${_u_distance})
variable      V0_metal equal 127602.437759586/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 127602.437759586*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 127602.437759586 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 18.9421
  ghost atom cutoff = 18.9421
  binsize = 9.47105, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 18.9421
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.04 | 7.04 | 7.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -3422.5223   -3422.5223    -3487.934    -3487.934       253.15       253.15    127602.44    127602.44    547.53863    547.53863 
    1000   -3345.1812   -3345.1812   -3415.7152   -3415.7152    272.97403    272.97403    130717.22    130717.22   -256.88261   -256.88261 
Loop time of 26.8622 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.216 ns/day, 7.462 hours/ns, 37.227 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.473     | 26.473     | 26.473     |   0.0 | 98.55
Neigh   | 0.087562   | 0.087562   | 0.087562   |   0.0 |  0.33
Comm    | 0.089942   | 0.089942   | 0.089942   |   0.0 |  0.33
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19827    | 0.19827    | 0.19827    |   0.0 |  0.74
Other   |            | 0.01335    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  871468 ave 871468 max 871468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 871468
Ave neighs/atom = 435.734
Neighbor list builds = 3
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -3345.1812   -3345.1812   -3415.7152   -3415.7152    272.97403    272.97403    130717.22    130717.22   -256.88261   -256.88261 
    2000   -3350.8973   -3350.8973   -3416.8884   -3416.8884     255.3927     255.3927    129940.98    129940.98    224.54786    224.54786 
Loop time of 27.5474 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.136 ns/day, 7.652 hours/ns, 36.301 timesteps/s
72.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.308     | 27.308     | 27.308     |   0.0 | 99.13
Neigh   | 0.077876   | 0.077876   | 0.077876   |   0.0 |  0.28
Comm    | 0.049834   | 0.049834   | 0.049834   |   0.0 |  0.18
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.078439   | 0.078439   | 0.078439   |   0.0 |  0.28
Other   |            | 0.03348    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  868716 ave 868716 max 868716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 868716
Ave neighs/atom = 434.358
Neighbor list builds = 4
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -3350.8973   -3350.8973   -3416.8884   -3416.8884     255.3927     255.3927    129940.98    129940.98    224.54786    224.54786 
    3000   -3353.5092   -3353.5092    -3420.634    -3420.634    259.77985    259.77985    130396.86    130396.86   -159.58524   -159.58524 
Loop time of 26.6436 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.243 ns/day, 7.401 hours/ns, 37.533 timesteps/s
75.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.383     | 26.383     | 26.383     |   0.0 | 99.02
Neigh   | 0.080183   | 0.080183   | 0.080183   |   0.0 |  0.30
Comm    | 0.049043   | 0.049043   | 0.049043   |   0.0 |  0.18
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.11829    | 0.11829    | 0.11829    |   0.0 |  0.44
Other   |            | 0.01331    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  867400 ave 867400 max 867400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 867400
Ave neighs/atom = 433.7
Neighbor list builds = 4
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -3353.5092   -3353.5092    -3420.634    -3420.634    259.77985    259.77985    130396.86    130396.86   -159.58524   -159.58524 
    4000   -3359.6221   -3359.6221     -3424.98     -3424.98    252.94181    252.94181    129968.02    129968.02    42.119738    42.119738 
Loop time of 26.7047 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.235 ns/day, 7.418 hours/ns, 37.447 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.404     | 26.404     | 26.404     |   0.0 | 98.88
Neigh   | 0.098345   | 0.098345   | 0.098345   |   0.0 |  0.37
Comm    | 0.069829   | 0.069829   | 0.069829   |   0.0 |  0.26
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.11863    | 0.11863    | 0.11863    |   0.0 |  0.44
Other   |            | 0.01358    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  867624 ave 867624 max 867624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 867624
Ave neighs/atom = 433.812
Neighbor list builds = 4
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -3359.6221   -3359.6221     -3424.98     -3424.98    252.94181    252.94181    129968.02    129968.02    42.119738    42.119738 
    5000   -3358.5552   -3358.5552   -3423.7745   -3423.7745    252.40545    252.40545    129986.73    129986.73    45.848892    45.848892 
Loop time of 27.1801 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.179 ns/day, 7.550 hours/ns, 36.792 timesteps/s
75.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.926     | 26.926     | 26.926     |   0.0 | 99.06
Neigh   | 0.090044   | 0.090044   | 0.090044   |   0.0 |  0.33
Comm    | 0.050668   | 0.050668   | 0.050668   |   0.0 |  0.19
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.099876   | 0.099876   | 0.099876   |   0.0 |  0.37
Other   |            | 0.01388    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  869778 ave 869778 max 869778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 869778
Ave neighs/atom = 434.889
Neighbor list builds = 3
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 = 253.618769404277, Press = -91.4491736676011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -3358.5552   -3358.5552   -3423.7745   -3423.7745    252.40545    252.40545    129986.73    129986.73    45.848892    45.848892 
    6000   -3356.2634   -3356.2634   -3421.6396   -3421.6396    253.01265    253.01265    130436.63    130436.63   -224.43301   -224.43301 
Loop time of 26.5132 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.259 ns/day, 7.365 hours/ns, 37.717 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.244     | 26.244     | 26.244     |   0.0 | 98.98
Neigh   | 0.062244   | 0.062244   | 0.062244   |   0.0 |  0.23
Comm    | 0.090553   | 0.090553   | 0.090553   |   0.0 |  0.34
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.10298    | 0.10298    | 0.10298    |   0.0 |  0.39
Other   |            | 0.01375    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  867522 ave 867522 max 867522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 867522
Ave neighs/atom = 433.761
Neighbor list builds = 3
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 = 252.249052204514, Press = 4.18301347845892
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -3356.2634   -3356.2634   -3421.6396   -3421.6396    253.01265    253.01265    130436.63    130436.63   -224.43301   -224.43301 
    7000    -3354.019    -3354.019   -3421.1841   -3421.1841    259.93603    259.93603     129590.1     129590.1    396.68307    396.68307 
Loop time of 24.6298 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.508 ns/day, 6.842 hours/ns, 40.601 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.355     | 24.355     | 24.355     |   0.0 | 98.89
Neigh   | 0.12069    | 0.12069    | 0.12069    |   0.0 |  0.49
Comm    | 0.049202   | 0.049202   | 0.049202   |   0.0 |  0.20
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.091357   | 0.091357   | 0.091357   |   0.0 |  0.37
Other   |            | 0.01312    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  866326 ave 866326 max 866326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866326
Ave neighs/atom = 433.163
Neighbor list builds = 4
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 = 253.433366725032, Press = 0.283804806921192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -3354.019    -3354.019   -3421.1841   -3421.1841    259.93603    259.93603     129590.1     129590.1    396.68307    396.68307 
    8000   -3353.3797   -3353.3797    -3419.113    -3419.113    254.39469    254.39469    130463.92    130463.92   -195.02595   -195.02595 
Loop time of 26.7418 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.231 ns/day, 7.428 hours/ns, 37.395 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.375     | 26.375     | 26.375     |   0.0 | 98.63
Neigh   | 0.14029    | 0.14029    | 0.14029    |   0.0 |  0.52
Comm    | 0.069886   | 0.069886   | 0.069886   |   0.0 |  0.26
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14295    | 0.14295    | 0.14295    |   0.0 |  0.53
Other   |            | 0.01344    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  872898 ave 872898 max 872898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 872898
Ave neighs/atom = 436.449
Neighbor list builds = 4
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 = 252.959115307063, Press = -2.53621256451774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -3353.3797   -3353.3797    -3419.113    -3419.113    254.39469    254.39469    130463.92    130463.92   -195.02595   -195.02595 
    9000   -3352.7353   -3352.7353   -3418.6179   -3418.6179    254.97282    254.97282    130131.44    130131.44    48.180624    48.180624 
Loop time of 26.0973 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.311 ns/day, 7.249 hours/ns, 38.318 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.83      | 25.83      | 25.83      |   0.0 | 98.98
Neigh   | 0.12179    | 0.12179    | 0.12179    |   0.0 |  0.47
Comm    | 0.049727   | 0.049727   | 0.049727   |   0.0 |  0.19
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.082327   | 0.082327   | 0.082327   |   0.0 |  0.32
Other   |            | 0.01323    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  869628 ave 869628 max 869628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 869628
Ave neighs/atom = 434.814
Neighbor list builds = 4
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 = 253.198185757335, Press = 0.840325681625758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -3352.7353   -3352.7353   -3418.6179   -3418.6179    254.97282    254.97282    130131.44    130131.44    48.180624    48.180624 
   10000    -3354.951    -3354.951   -3420.3738   -3420.3738    253.19288    253.19288    130116.04    130116.04    15.642203    15.642203 
Loop time of 25.1554 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.435 ns/day, 6.988 hours/ns, 39.753 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.879     | 24.879     | 24.879     |   0.0 | 98.90
Neigh   | 0.10963    | 0.10963    | 0.10963    |   0.0 |  0.44
Comm    | 0.050094   | 0.050094   | 0.050094   |   0.0 |  0.20
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1032     | 0.1032     | 0.1032     |   0.0 |  0.41
Other   |            | 0.01356    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  868594 ave 868594 max 868594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 868594
Ave neighs/atom = 434.297
Neighbor list builds = 4
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 = 253.068043046259, Press = -1.17188459752696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -3354.951    -3354.951   -3420.3738   -3420.3738    253.19288    253.19288    130116.04    130116.04    15.642203    15.642203 
   11000   -3356.3963   -3356.3963   -3420.7647   -3420.7647    249.11203    249.11203    130284.64    130284.64   -104.54479   -104.54479 
Loop time of 28.3869 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.044 ns/day, 7.885 hours/ns, 35.228 timesteps/s
70.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.116     | 28.116     | 28.116     |   0.0 | 99.05
Neigh   | 0.085966   | 0.085966   | 0.085966   |   0.0 |  0.30
Comm    | 0.089471   | 0.089471   | 0.089471   |   0.0 |  0.32
Output  | 0.00012493 | 0.00012493 | 0.00012493 |   0.0 |  0.00
Modify  | 0.081611   | 0.081611   | 0.081611   |   0.0 |  0.29
Other   |            | 0.01335    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  870030 ave 870030 max 870030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 870030
Ave neighs/atom = 435.015
Neighbor list builds = 4
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 = 253.02146277002, Press = 0.208412757876752
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -3356.3963   -3356.3963   -3420.7647   -3420.7647    249.11203    249.11203    130284.64    130284.64   -104.54479   -104.54479 
   12000   -3356.4319   -3356.4319   -3423.3693   -3423.3693    259.05486    259.05486    129728.64    129728.64    248.85574    248.85574 
Loop time of 25.0861 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.444 ns/day, 6.968 hours/ns, 39.863 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.81      | 24.81      | 24.81      |   0.0 | 98.90
Neigh   | 0.11081    | 0.11081    | 0.11081    |   0.0 |  0.44
Comm    | 0.049687   | 0.049687   | 0.049687   |   0.0 |  0.20
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.10232    | 0.10232    | 0.10232    |   0.0 |  0.41
Other   |            | 0.01349    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  870940 ave 870940 max 870940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 870940
Ave neighs/atom = 435.47
Neighbor list builds = 4
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 = 252.742504728559, Press = -0.0636701266825185
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -3356.4319   -3356.4319   -3423.3693   -3423.3693    259.05486    259.05486    129728.64    129728.64    248.85574    248.85574 
   13000   -3355.2336   -3355.2336   -3421.3908   -3421.3908    256.03536    256.03536    130468.14    130468.14    -240.6745    -240.6745 
Loop time of 25.6131 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.373 ns/day, 7.115 hours/ns, 39.043 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.227     | 25.227     | 25.227     |   0.0 | 98.49
Neigh   | 0.1395     | 0.1395     | 0.1395     |   0.0 |  0.54
Comm    | 0.11053    | 0.11053    | 0.11053    |   0.0 |  0.43
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12252    | 0.12252    | 0.12252    |   0.0 |  0.48
Other   |            | 0.01347    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  868172 ave 868172 max 868172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 868172
Ave neighs/atom = 434.086
Neighbor list builds = 4
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 = 252.801778038945, Press = -1.09829145385664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -3355.2336   -3355.2336   -3421.3908   -3421.3908    256.03536    256.03536    130468.14    130468.14    -240.6745    -240.6745 
   14000     -3353.44     -3353.44   -3417.7061   -3417.7061     248.7166     248.7166    130096.27    130096.27    80.348229    80.348229 
Loop time of 22.1366 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.903 ns/day, 6.149 hours/ns, 45.174 timesteps/s
91.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.897     | 21.897     | 21.897     |   0.0 | 98.92
Neigh   | 0.073037   | 0.073037   | 0.073037   |   0.0 |  0.33
Comm    | 0.070765   | 0.070765   | 0.070765   |   0.0 |  0.32
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.082104   | 0.082104   | 0.082104   |   0.0 |  0.37
Other   |            | 0.01332    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  870314 ave 870314 max 870314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 870314
Ave neighs/atom = 435.157
Neighbor list builds = 4
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 = 252.813835936532, Press = 1.05641044113267
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000     -3353.44     -3353.44   -3417.7061   -3417.7061     248.7166     248.7166    130096.27    130096.27    80.348229    80.348229 
   15000   -3352.2631   -3352.2631   -3419.4181   -3419.4181    259.89689    259.89689       130124       130124    44.602938    44.602938 
Loop time of 22.0964 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.910 ns/day, 6.138 hours/ns, 45.256 timesteps/s
92.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.828     | 21.828     | 21.828     |   0.0 | 98.78
Neigh   | 0.091148   | 0.091148   | 0.091148   |   0.0 |  0.41
Comm    | 0.060441   | 0.060441   | 0.060441   |   0.0 |  0.27
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.10331    | 0.10331    | 0.10331    |   0.0 |  0.47
Other   |            | 0.01356    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  866350 ave 866350 max 866350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866350
Ave neighs/atom = 433.175
Neighbor list builds = 4
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 = 252.956138567516, Press = -1.28625486665159
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -3352.2631   -3352.2631   -3419.4181   -3419.4181    259.89689    259.89689       130124       130124    44.602938    44.602938 
   16000   -3356.1515   -3356.1515   -3421.0495   -3421.0495    251.16207    251.16207     130298.3     130298.3   -129.49474   -129.49474 
Loop time of 21.8774 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.949 ns/day, 6.077 hours/ns, 45.709 timesteps/s
92.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.615     | 21.615     | 21.615     |   0.0 | 98.80
Neigh   | 0.086244   | 0.086244   | 0.086244   |   0.0 |  0.39
Comm    | 0.080381   | 0.080381   | 0.080381   |   0.0 |  0.37
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.082373   | 0.082373   | 0.082373   |   0.0 |  0.38
Other   |            | 0.01354    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  870478 ave 870478 max 870478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 870478
Ave neighs/atom = 435.239
Neighbor list builds = 4
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 = 252.988361748408, Press = 0.410214936123532
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -3356.1515   -3356.1515   -3421.0495   -3421.0495    251.16207    251.16207     130298.3     130298.3   -129.49474   -129.49474 
   17000   -3355.9205   -3355.9205   -3421.5677   -3421.5677    254.06157    254.06157    129964.37    129964.37    95.555165    95.555165 
Loop time of 19.8471 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.353 ns/day, 5.513 hours/ns, 50.385 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.648     | 19.648     | 19.648     |   0.0 | 99.00
Neigh   | 0.054569   | 0.054569   | 0.054569   |   0.0 |  0.27
Comm    | 0.049427   | 0.049427   | 0.049427   |   0.0 |  0.25
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.082013   | 0.082013   | 0.082013   |   0.0 |  0.41
Other   |            | 0.01338    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  869944 ave 869944 max 869944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 869944
Ave neighs/atom = 434.972
Neighbor list builds = 3
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 = 252.925181982812, Press = -0.332527614700861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -3355.9205   -3355.9205   -3421.5677   -3421.5677    254.06157    254.06157    129964.37    129964.37    95.555165    95.555165 
   18000   -3360.1378   -3360.1378   -3423.2032   -3423.2032    244.06969    244.06969    130117.99    130117.99   -50.401879   -50.401879 
Loop time of 19.8712 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.348 ns/day, 5.520 hours/ns, 50.324 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.633     | 19.633     | 19.633     |   0.0 | 98.80
Neigh   | 0.093606   | 0.093606   | 0.093606   |   0.0 |  0.47
Comm    | 0.049421   | 0.049421   | 0.049421   |   0.0 |  0.25
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.081259   | 0.081259   | 0.081259   |   0.0 |  0.41
Other   |            | 0.01354    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  870520 ave 870520 max 870520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 870520
Ave neighs/atom = 435.26
Neighbor list builds = 4
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 = 252.804811562301, Press = -0.068295680765579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -3360.1378   -3360.1378   -3423.2032   -3423.2032    244.06969    244.06969    130117.99    130117.99   -50.401879   -50.401879 
   19000    -3357.169    -3357.169   -3423.8375   -3423.8375    258.01385    258.01385    130061.43    130061.43     5.226997     5.226997 
Loop time of 20.1436 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.289 ns/day, 5.595 hours/ns, 49.643 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.928     | 19.928     | 19.928     |   0.0 | 98.93
Neigh   | 0.069501   | 0.069501   | 0.069501   |   0.0 |  0.35
Comm    | 0.049808   | 0.049808   | 0.049808   |   0.0 |  0.25
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.082437   | 0.082437   | 0.082437   |   0.0 |  0.41
Other   |            | 0.01367    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  868458 ave 868458 max 868458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 868458
Ave neighs/atom = 434.229
Neighbor list builds = 3
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 = 252.834238493467, Press = -0.0881305712549139
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -3357.169    -3357.169   -3423.8375   -3423.8375    258.01385    258.01385    130061.43    130061.43     5.226997     5.226997 
   20000   -3356.9463   -3356.9463   -3421.5832   -3421.5832    250.15148    250.15148    130070.93    130070.93    20.382474    20.382474 
Loop time of 19.1508 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.512 ns/day, 5.320 hours/ns, 52.217 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.943     | 18.943     | 18.943     |   0.0 | 98.91
Neigh   | 0.066615   | 0.066615   | 0.066615   |   0.0 |  0.35
Comm    | 0.048522   | 0.048522   | 0.048522   |   0.0 |  0.25
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.079545   | 0.079545   | 0.079545   |   0.0 |  0.42
Other   |            | 0.01323    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  869454 ave 869454 max 869454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 869454
Ave neighs/atom = 434.727
Neighbor list builds = 4
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 = 252.893517368207, Press = -0.0244188819219738
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -3356.9463   -3356.9463   -3421.5832   -3421.5832    250.15148    250.15148    130070.93    130070.93    20.382474    20.382474 
   21000   -3356.4691   -3356.4691   -3422.3469   -3422.3469    254.95385    254.95385    130205.46    130205.46   -73.151257   -73.151257 
Loop time of 18.8169 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.592 ns/day, 5.227 hours/ns, 53.144 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.599     | 18.599     | 18.599     |   0.0 | 98.84
Neigh   | 0.078032   | 0.078032   | 0.078032   |   0.0 |  0.41
Comm    | 0.047723   | 0.047723   | 0.047723   |   0.0 |  0.25
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.078933   | 0.078933   | 0.078933   |   0.0 |  0.42
Other   |            | 0.01309    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  867416 ave 867416 max 867416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 867416
Ave neighs/atom = 433.708
Neighbor list builds = 4
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 = 253.010193252446, Press = -0.382449879956058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -3356.4691   -3356.4691   -3422.3469   -3422.3469    254.95385    254.95385    130205.46    130205.46   -73.151257   -73.151257 
   22000   -3353.3862   -3353.3862   -3419.1905   -3419.1905     254.6694     254.6694    130260.37    130260.37   -49.248622   -49.248622 
Loop time of 19.7339 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.378 ns/day, 5.482 hours/ns, 50.674 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.503     | 19.503     | 19.503     |   0.0 | 98.83
Neigh   | 0.086142   | 0.086142   | 0.086142   |   0.0 |  0.44
Comm    | 0.04975    | 0.04975    | 0.04975    |   0.0 |  0.25
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.081622   | 0.081622   | 0.081622   |   0.0 |  0.41
Other   |            | 0.01344    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  870654 ave 870654 max 870654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 870654
Ave neighs/atom = 435.327
Neighbor list builds = 4
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 = 252.913280593885, Press = 0.120879858594048
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -3353.3862   -3353.3862   -3419.1905   -3419.1905     254.6694     254.6694    130260.37    130260.37   -49.248622   -49.248622 
   23000   -3355.6681   -3355.6681   -3421.0082   -3421.0082     252.8731     252.8731    129873.71    129873.71    179.53291    179.53291 
Loop time of 19.5737 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.414 ns/day, 5.437 hours/ns, 51.089 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.344     | 19.344     | 19.344     |   0.0 | 98.83
Neigh   | 0.085448   | 0.085448   | 0.085448   |   0.0 |  0.44
Comm    | 0.04976    | 0.04976    | 0.04976    |   0.0 |  0.25
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.081083   | 0.081083   | 0.081083   |   0.0 |  0.41
Other   |            | 0.01336    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  867190 ave 867190 max 867190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 867190
Ave neighs/atom = 433.595
Neighbor list builds = 4
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 = 252.978996156818, Press = -0.277510675202835
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -3355.6681   -3355.6681   -3421.0082   -3421.0082     252.8731     252.8731    129873.71    129873.71    179.53291    179.53291 
   24000   -3355.5411   -3355.5411   -3422.0884   -3422.0884    257.54464    257.54464    130557.28    130557.28   -311.71547   -311.71547 
Loop time of 19.9802 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.324 ns/day, 5.550 hours/ns, 50.049 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.758     | 19.758     | 19.758     |   0.0 | 98.89
Neigh   | 0.077576   | 0.077576   | 0.077576   |   0.0 |  0.39
Comm    | 0.049166   | 0.049166   | 0.049166   |   0.0 |  0.25
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.081708   | 0.081708   | 0.081708   |   0.0 |  0.41
Other   |            | 0.01333    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  866774 ave 866774 max 866774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 866774
Ave neighs/atom = 433.387
Neighbor list builds = 4
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 = 252.999281754025, Press = -0.296579738666452
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -3355.5411   -3355.5411   -3422.0884   -3422.0884    257.54464    257.54464    130557.28    130557.28   -311.71547   -311.71547 
   25000   -3356.6315   -3356.6315   -3424.4209   -3424.4209    262.35187    262.35187    129711.45    129711.45    249.72021    249.72021 
Loop time of 19.6106 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.406 ns/day, 5.447 hours/ns, 50.993 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.397     | 19.397     | 19.397     |   0.0 | 98.91
Neigh   | 0.06996    | 0.06996    | 0.06996    |   0.0 |  0.36
Comm    | 0.049423   | 0.049423   | 0.049423   |   0.0 |  0.25
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.081196   | 0.081196   | 0.081196   |   0.0 |  0.41
Other   |            | 0.01319    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  872688 ave 872688 max 872688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 872688
Ave neighs/atom = 436.344
Neighbor list builds = 4
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 = 252.956183629111, Press = 0.24164021534295
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -3356.6315   -3356.6315   -3424.4209   -3424.4209    262.35187    262.35187    129711.45    129711.45    249.72021    249.72021 
   26000   -3355.0157   -3355.0157    -3421.723    -3421.723    258.16382    258.16382    130217.31    130217.31   -64.020293   -64.020293 
Loop time of 19.4907 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.433 ns/day, 5.414 hours/ns, 51.307 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.266     | 19.266     | 19.266     |   0.0 | 98.85
Neigh   | 0.082168   | 0.082168   | 0.082168   |   0.0 |  0.42
Comm    | 0.048864   | 0.048864   | 0.048864   |   0.0 |  0.25
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.080694   | 0.080694   | 0.080694   |   0.0 |  0.41
Other   |            | 0.01319    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  867190 ave 867190 max 867190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 867190
Ave neighs/atom = 433.595
Neighbor list builds = 4
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 = 252.992706577703, Press = -0.450576743835223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -3355.0157   -3355.0157    -3421.723    -3421.723    258.16382    258.16382    130217.31    130217.31   -64.020293   -64.020293 
   27000   -3355.9935   -3355.9935   -3421.7432   -3421.7432    254.45777    254.45777    130092.88    130092.88    6.7426037    6.7426037 
Loop time of 19.6873 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.389 ns/day, 5.469 hours/ns, 50.794 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.464     | 19.464     | 19.464     |   0.0 | 98.86
Neigh   | 0.077761   | 0.077761   | 0.077761   |   0.0 |  0.39
Comm    | 0.051398   | 0.051398   | 0.051398   |   0.0 |  0.26
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.08118    | 0.08118    | 0.08118    |   0.0 |  0.41
Other   |            | 0.01334    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  869096 ave 869096 max 869096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 869096
Ave neighs/atom = 434.548
Neighbor list builds = 4
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
130136.046830869

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0