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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.147414512932301*${_u_distance}
variable latticeconst_converted equal 3.147414512932301*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.1474145129323
Lattice spacing in x,y,z = 3.14741 3.14741 3.14741
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.4741 31.4741 31.4741)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000293016 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005
pair_coeff    * * Mo
mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31178.9746672538    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31178.9746672538/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31178.9746672538/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31178.9746672538/(1*1*${_u_distance})
variable      V0_metal equal 31178.9746672538/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31178.9746672538*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31178.9746672538 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 8.1961
  ghost atom cutoff = 8.1961
  binsize = 4.09805, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.1961
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13788.162   -13788.162   -13858.742   -13858.742       273.15       273.15    31178.975    31178.975    2417.8918    2417.8918 
    1000   -13715.228   -13715.228   -13787.827   -13787.827    280.96619    280.96619    31266.649    31266.649    646.48544    646.48544 
Loop time of 9.35122 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.239 ns/day, 2.598 hours/ns, 106.938 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.125      | 9.125      | 9.125      |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11143    | 0.11143    | 0.11143    |   0.0 |  1.19
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.10296    | 0.10296    | 0.10296    |   0.0 |  1.10
Other   |            | 0.01177    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336000 ave 336000 max 336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13715.228   -13715.228   -13787.827   -13787.827    280.96619    280.96619    31266.649    31266.649    646.48544    646.48544 
    2000   -13715.084   -13715.084   -13789.521   -13789.521     288.0789     288.0789    31276.246    31276.246    -495.3312    -495.3312 
Loop time of 10.3845 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.320 ns/day, 2.885 hours/ns, 96.297 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.059     | 10.059     | 10.059     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10252    | 0.10252    | 0.10252    |   0.0 |  0.99
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.19031    | 0.19031    | 0.19031    |   0.0 |  1.83
Other   |            | 0.03225    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  307864 ave 307864 max 307864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 307864
Ave neighs/atom = 153.932
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13715.084   -13715.084   -13789.521   -13789.521     288.0789     288.0789    31276.246    31276.246    -495.3312    -495.3312 
    3000   -13716.913   -13716.913   -13789.236   -13789.236    279.89689    279.89689    31257.293    31257.293    1605.8426    1605.8426 
Loop time of 10.952 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.889 ns/day, 3.042 hours/ns, 91.307 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.723     | 10.723     | 10.723     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072439   | 0.072439   | 0.072439   |   0.0 |  0.66
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.14463    | 0.14463    | 0.14463    |   0.0 |  1.32
Other   |            | 0.01207    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  307612 ave 307612 max 307612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 307612
Ave neighs/atom = 153.806
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13716.913   -13716.913   -13789.236   -13789.236    279.89689    279.89689    31257.293    31257.293    1605.8426    1605.8426 
    4000   -13714.011   -13714.011   -13790.715   -13790.715     296.8547     296.8547    31253.101    31253.101    2139.1933    2139.1933 
Loop time of 12.9168 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.689 ns/day, 3.588 hours/ns, 77.419 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.607     | 12.607     | 12.607     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092279   | 0.092279   | 0.092279   |   0.0 |  0.71
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.20495    | 0.20495    | 0.20495    |   0.0 |  1.59
Other   |            | 0.01199    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  308094 ave 308094 max 308094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308094
Ave neighs/atom = 154.047
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13714.011   -13714.011   -13790.715   -13790.715     296.8547     296.8547    31253.101    31253.101    2139.1933    2139.1933 
    5000   -13717.591   -13717.591   -13784.274   -13784.274    258.07034    258.07034    31271.428    31271.428    670.44232    670.44232 
Loop time of 14.6574 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.895 ns/day, 4.071 hours/ns, 68.225 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.375     | 14.375     | 14.375     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043504   | 0.043504   | 0.043504   |   0.0 |  0.30
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22635    | 0.22635    | 0.22635    |   0.0 |  1.54
Other   |            | 0.01243    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  308728 ave 308728 max 308728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308728
Ave neighs/atom = 154.364
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 = 267.29978177397, Press = 224.168277663597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13717.591   -13717.591   -13784.274   -13784.274    258.07034    258.07034    31271.428    31271.428    670.44232    670.44232 
    6000   -13715.104   -13715.104   -13787.628   -13787.628      280.675      280.675    31257.446    31257.446    1820.9375    1820.9375 
Loop time of 14.0318 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.157 ns/day, 3.898 hours/ns, 71.267 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.64      | 13.64      | 13.64      |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1125     | 0.1125     | 0.1125     |   0.0 |  0.80
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22748    | 0.22748    | 0.22748    |   0.0 |  1.62
Other   |            | 0.05217    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  307720 ave 307720 max 307720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 307720
Ave neighs/atom = 153.86
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 = 271.753689439163, Press = -12.1258759591789
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13715.104   -13715.104   -13787.628   -13787.628      280.675      280.675    31257.446    31257.446    1820.9375    1820.9375 
    7000   -13717.366   -13717.366   -13783.609   -13783.609    256.36797    256.36797    31251.352    31251.352     2620.821     2620.821 
Loop time of 15.3976 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.611 ns/day, 4.277 hours/ns, 64.945 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.999     | 14.999     | 14.999     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13261    | 0.13261    | 0.13261    |   0.0 |  0.86
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21803    | 0.21803    | 0.21803    |   0.0 |  1.42
Other   |            | 0.04745    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  308324 ave 308324 max 308324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308324
Ave neighs/atom = 154.162
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 = 272.241973398264, Press = 0.674145058282593
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13717.366   -13717.366   -13783.609   -13783.609    256.36797    256.36797    31251.352    31251.352     2620.821     2620.821 
    8000   -13714.874   -13714.874   -13787.817   -13787.817    282.29691    282.29691    31289.183    31289.183   -1636.0957   -1636.0957 
Loop time of 15.4429 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.595 ns/day, 4.290 hours/ns, 64.755 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.13      | 15.13      | 15.13      |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05264    | 0.05264    | 0.05264    |   0.0 |  0.34
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.24814    | 0.24814    | 0.24814    |   0.0 |  1.61
Other   |            | 0.01213    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  308168 ave 308168 max 308168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308168
Ave neighs/atom = 154.084
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 = 272.827448202916, Press = -8.14753183212507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13714.874   -13714.874   -13787.817   -13787.817    282.29691    282.29691    31289.183    31289.183   -1636.0957   -1636.0957 
    9000   -13713.833   -13713.833   -13787.457   -13787.457    284.93343    284.93343    31254.715    31254.715    2214.5537    2214.5537 
Loop time of 13.6643 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.323 ns/day, 3.796 hours/ns, 73.184 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.396     | 13.396     | 13.396     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083251   | 0.083251   | 0.083251   |   0.0 |  0.61
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12822    | 0.12822    | 0.12822    |   0.0 |  0.94
Other   |            | 0.05655    |            |       |  0.41

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  307300 ave 307300 max 307300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 307300
Ave neighs/atom = 153.65
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 = 273.502057996963, Press = -7.13194843246525
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13713.833   -13713.833   -13787.457   -13787.457    284.93343    284.93343    31254.715    31254.715    2214.5537    2214.5537 
   10000    -13716.56    -13716.56   -13788.312   -13788.312    277.68623    277.68623    31246.374    31246.374    2908.7545    2908.7545 
Loop time of 14.8783 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.807 ns/day, 4.133 hours/ns, 67.212 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.518     | 14.518     | 14.518     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052823   | 0.052823   | 0.052823   |   0.0 |  0.36
Output  | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 |   0.0 |  0.00
Modify  | 0.25459    | 0.25459    | 0.25459    |   0.0 |  1.71
Other   |            | 0.05242    |            |       |  0.35

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  308424 ave 308424 max 308424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308424
Ave neighs/atom = 154.212
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 = 273.365561076389, Press = 7.19406799179012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13716.56    -13716.56   -13788.312   -13788.312    277.68623    277.68623    31246.374    31246.374    2908.7545    2908.7545 
   11000   -13714.682   -13714.682   -13787.126   -13787.126    280.36433    280.36433    31306.066    31306.066   -3243.6758   -3243.6758 
Loop time of 13.9546 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.192 ns/day, 3.876 hours/ns, 71.661 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.617     | 13.617     | 13.617     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052776   | 0.052776   | 0.052776   |   0.0 |  0.38
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.24306    | 0.24306    | 0.24306    |   0.0 |  1.74
Other   |            | 0.04217    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  308726 ave 308726 max 308726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308726
Ave neighs/atom = 154.363
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 = 273.397870068206, Press = 3.89350864645508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13714.682   -13714.682   -13787.126   -13787.126    280.36433    280.36433    31306.066    31306.066   -3243.6758   -3243.6758 
   12000   -13718.395   -13718.395   -13786.698   -13786.698    264.34105    264.34105    31258.234    31258.234    1630.3095    1630.3095 
Loop time of 14.369 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.013 ns/day, 3.991 hours/ns, 69.594 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.086     | 14.086     | 14.086     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05287    | 0.05287    | 0.05287    |   0.0 |  0.37
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16796    | 0.16796    | 0.16796    |   0.0 |  1.17
Other   |            | 0.06261    |            |       |  0.44

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  306702 ave 306702 max 306702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 306702
Ave neighs/atom = 153.351
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 = 273.066424947725, Press = -1.93453008956891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13718.395   -13718.395   -13786.698   -13786.698    264.34105    264.34105    31258.234    31258.234    1630.3095    1630.3095 
   13000   -13713.777   -13713.777   -13785.231   -13785.231    276.53305    276.53305    31286.016    31286.016   -1102.7812   -1102.7812 
Loop time of 17.2948 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.996 ns/day, 4.804 hours/ns, 57.821 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.977     | 16.977     | 16.977     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057887   | 0.057887   | 0.057887   |   0.0 |  0.33
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.2473     | 0.2473     | 0.2473     |   0.0 |  1.43
Other   |            | 0.01213    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  308254 ave 308254 max 308254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308254
Ave neighs/atom = 154.127
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 = 273.036832693153, Press = 2.87639207778907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13713.777   -13713.777   -13785.231   -13785.231    276.53305    276.53305    31286.016    31286.016   -1102.7812   -1102.7812 
   14000    -13715.65    -13715.65   -13787.651   -13787.651    278.65065    278.65065    31293.097    31293.097   -2047.4757   -2047.4757 
Loop time of 17.5134 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.933 ns/day, 4.865 hours/ns, 57.099 timesteps/s
32.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.077     | 17.077     | 17.077     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16031    | 0.16031    | 0.16031    |   0.0 |  0.92
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.23416    | 0.23416    | 0.23416    |   0.0 |  1.34
Other   |            | 0.04232    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  307444 ave 307444 max 307444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 307444
Ave neighs/atom = 153.722
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 = 272.857557082952, Press = -5.37560956931812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -13715.65    -13715.65   -13787.651   -13787.651    278.65065    278.65065    31293.097    31293.097   -2047.4757   -2047.4757 
   15000   -13717.273   -13717.273   -13789.022   -13789.022    277.67737    277.67737    31265.397    31265.397    666.65779    666.65779 
Loop time of 17.3775 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.972 ns/day, 4.827 hours/ns, 57.546 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.982     | 16.982     | 16.982     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11227    | 0.11227    | 0.11227    |   0.0 |  0.65
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.27084    | 0.27084    | 0.27084    |   0.0 |  1.56
Other   |            | 0.01227    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  307014 ave 307014 max 307014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 307014
Ave neighs/atom = 153.507
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 = 272.80534511952, Press = -2.39760590145561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13717.273   -13717.273   -13789.022   -13789.022    277.67737    277.67737    31265.397    31265.397    666.65779    666.65779 
   16000   -13711.984   -13711.984   -13783.268   -13783.268    275.87783    275.87783    31258.556    31258.556    2227.3694    2227.3694 
Loop time of 17.3018 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.994 ns/day, 4.806 hours/ns, 57.798 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.874     | 16.874     | 16.874     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11137    | 0.11137    | 0.11137    |   0.0 |  0.64
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.28417    | 0.28417    | 0.28417    |   0.0 |  1.64
Other   |            | 0.03231    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  308016 ave 308016 max 308016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308016
Ave neighs/atom = 154.008
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 = 272.945924336855, Press = 2.93774492337765
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13711.984   -13711.984   -13783.268   -13783.268    275.87783    275.87783    31258.556    31258.556    2227.3694    2227.3694 
   17000   -13717.456   -13717.456   -13786.587   -13786.587    267.54715    267.54715    31287.931    31287.931   -1551.7975   -1551.7975 
Loop time of 17.2906 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.997 ns/day, 4.803 hours/ns, 57.835 timesteps/s
33.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.999     | 16.999     | 16.999     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04927    | 0.04927    | 0.04927    |   0.0 |  0.28
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.21008    | 0.21008    | 0.21008    |   0.0 |  1.22
Other   |            | 0.03218    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  307962 ave 307962 max 307962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 307962
Ave neighs/atom = 153.981
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 = 273.057073118082, Press = -1.51291339979072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13717.456   -13717.456   -13786.587   -13786.587    267.54715    267.54715    31287.931    31287.931   -1551.7975   -1551.7975 
   18000   -13718.182   -13718.182   -13787.951   -13787.951    270.01302    270.01302    31289.037    31289.037   -1573.5425   -1573.5425 
Loop time of 16.0695 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.377 ns/day, 4.464 hours/ns, 62.230 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.788     | 15.788     | 15.788     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11442    | 0.11442    | 0.11442    |   0.0 |  0.71
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15479    | 0.15479    | 0.15479    |   0.0 |  0.96
Other   |            | 0.01229    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  307280 ave 307280 max 307280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 307280
Ave neighs/atom = 153.64
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 = 272.956793053107, Press = 1.37590072639471
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13718.182   -13718.182   -13787.951   -13787.951    270.01302    270.01302    31289.037    31289.037   -1573.5425   -1573.5425 
   19000   -13717.091   -13717.091   -13789.222   -13789.222    279.15242    279.15242    31276.401    31276.401   -427.40125   -427.40125 
Loop time of 15.8847 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.439 ns/day, 4.412 hours/ns, 62.954 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.453     | 15.453     | 15.453     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11327    | 0.11327    | 0.11327    |   0.0 |  0.71
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.24626    | 0.24626    | 0.24626    |   0.0 |  1.55
Other   |            | 0.07231    |            |       |  0.46

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  307328 ave 307328 max 307328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 307328
Ave neighs/atom = 153.664
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 = 272.904499382098, Press = -8.49688356957196
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13717.091   -13717.091   -13789.222   -13789.222    279.15242    279.15242    31276.401    31276.401   -427.40125   -427.40125 
   20000   -13719.165   -13719.165   -13786.959   -13786.959    262.37072    262.37072    31248.404    31248.404    2621.2695    2621.2695 
Loop time of 15.9844 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.405 ns/day, 4.440 hours/ns, 62.561 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.633     | 15.633     | 15.633     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05264    | 0.05264    | 0.05264    |   0.0 |  0.33
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28651    | 0.28651    | 0.28651    |   0.0 |  1.79
Other   |            | 0.01205    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  307786 ave 307786 max 307786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 307786
Ave neighs/atom = 153.893
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 = 272.900704081812, Press = 0.135440002334362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13719.165   -13719.165   -13786.959   -13786.959    262.37072    262.37072    31248.404    31248.404    2621.2695    2621.2695 
   21000   -13714.188   -13714.188    -13786.33    -13786.33    279.19863    279.19863     31278.89     31278.89   -355.20431   -355.20431 
Loop time of 14.2064 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.082 ns/day, 3.946 hours/ns, 70.391 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.833     | 13.833     | 13.833     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052766   | 0.052766   | 0.052766   |   0.0 |  0.37
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.28879    | 0.28879    | 0.28879    |   0.0 |  2.03
Other   |            | 0.03206    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  308500 ave 308500 max 308500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308500
Ave neighs/atom = 154.25
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 = 272.817675066425, Press = 0.616488704591269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13714.188   -13714.188    -13786.33    -13786.33    279.19863    279.19863     31278.89     31278.89   -355.20431   -355.20431 
   22000   -13715.429   -13715.429   -13788.646   -13788.646    283.35726    283.35726    31294.494    31294.494   -2258.1141   -2258.1141 
Loop time of 15.0155 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.754 ns/day, 4.171 hours/ns, 66.598 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.584     | 14.584     | 14.584     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092922   | 0.092922   | 0.092922   |   0.0 |  0.62
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.32643    | 0.32643    | 0.32643    |   0.0 |  2.17
Other   |            | 0.0121     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  307560 ave 307560 max 307560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 307560
Ave neighs/atom = 153.78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.842669259075, Press = -3.97922893997569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13715.429   -13715.429   -13788.646   -13788.646    283.35726    283.35726    31294.494    31294.494   -2258.1141   -2258.1141 
   23000   -13714.829   -13714.829   -13786.678   -13786.678    278.06082    278.06082    31249.771    31249.771    2673.5175    2673.5175 
Loop time of 15.4484 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.593 ns/day, 4.291 hours/ns, 64.731 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.157     | 15.157     | 15.157     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13306    | 0.13306    | 0.13306    |   0.0 |  0.86
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.12592    | 0.12592    | 0.12592    |   0.0 |  0.82
Other   |            | 0.03217    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  307088 ave 307088 max 307088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 307088
Ave neighs/atom = 153.544
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 = 273.029916419436, Press = -0.746742307277865
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13714.829   -13714.829   -13786.678   -13786.678    278.06082    278.06082    31249.771    31249.771    2673.5175    2673.5175 
   24000   -13715.232   -13715.232   -13785.247   -13785.247    270.96343    270.96343    31256.255    31256.255    2215.9788    2215.9788 
Loop time of 14.9133 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.793 ns/day, 4.143 hours/ns, 67.054 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.601     | 14.601     | 14.601     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11305    | 0.11305    | 0.11305    |   0.0 |  0.76
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.16661    | 0.16661    | 0.16661    |   0.0 |  1.12
Other   |            | 0.03225    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  308380 ave 308380 max 308380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 308380
Ave neighs/atom = 154.19
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
31274.6515076122

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0