# 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 3.153576523065567*${_u_distance}
variable latticeconst_converted equal 3.153576523065567*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.15357652306557
Lattice spacing in x,y,z = 3.15358 3.15358 3.15358
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.5358 31.5358 31.5358)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000289917 secs

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_W__MO_646516726498_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * W
mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31362.4600759414    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31362.4600759414/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31362.4600759414/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31362.4600759414/(1*1*${_u_distance})
variable      V0_metal equal 31362.4600759414/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31362.4600759414*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31362.4600759414 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 12.0478
  ghost atom cutoff = 12.0478
  binsize = 6.0239, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.0478
      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   -17566.702   -17566.702   -17647.617   -17647.617       313.15       313.15     31362.46     31362.46    2755.8029    2755.8029 
    1000    -17484.55    -17484.55   -17567.852   -17567.852    322.38908    322.38908    31510.003    31510.003    -2181.789    -2181.789 
Loop time of 50.5153 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.710 ns/day, 14.032 hours/ns, 19.796 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.986     | 49.986     | 49.986     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23749    | 0.23749    | 0.23749    |   0.0 |  0.47
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.21711    | 0.21711    | 0.21711    |   0.0 |  0.43
Other   |            | 0.07468    |            |       |  0.15

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:  916000 ave 916000 max 916000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916000
Ave neighs/atom = 458
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) = 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    -17484.55    -17484.55   -17567.852   -17567.852    322.38908    322.38908    31510.003    31510.003    -2181.789    -2181.789 
    2000   -17485.902   -17485.902   -17566.511   -17566.511     311.9653     311.9653    31489.156    31489.156   -41.757795   -41.757795 
Loop time of 49.2954 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.753 ns/day, 13.693 hours/ns, 20.286 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.946     | 48.946     | 48.946     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11869    | 0.11869    | 0.11869    |   0.0 |  0.24
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.17665    | 0.17665    | 0.17665    |   0.0 |  0.36
Other   |            | 0.05442    |            |       |  0.11

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:  944544 ave 944544 max 944544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944544
Ave neighs/atom = 472.272
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) = 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   -17485.902   -17485.902   -17566.511   -17566.511     311.9653     311.9653    31489.156    31489.156   -41.757795   -41.757795 
    3000   -17487.557   -17487.557   -17568.349   -17568.349    312.67347    312.67347    31474.449    31474.449    1334.7531    1334.7531 
Loop time of 47.4761 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.820 ns/day, 13.188 hours/ns, 21.063 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.049     | 47.049     | 47.049     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13174    | 0.13174    | 0.13174    |   0.0 |  0.28
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.28103    | 0.28103    | 0.28103    |   0.0 |  0.59
Other   |            | 0.01442    |            |       |  0.03

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:  941292 ave 941292 max 941292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941292
Ave neighs/atom = 470.646
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) = 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   -17487.557   -17487.557   -17568.349   -17568.349    312.67347    312.67347    31474.449    31474.449    1334.7531    1334.7531 
    4000   -17482.975   -17482.975    -17565.22    -17565.22    318.29951    318.29951    31510.809    31510.809   -2118.7964   -2118.7964 
Loop time of 47.982 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.801 ns/day, 13.328 hours/ns, 20.841 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    | 47.679     | 47.679     | 47.679     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1319     | 0.1319     | 0.1319     |   0.0 |  0.27
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.13679    | 0.13679    | 0.13679    |   0.0 |  0.29
Other   |            | 0.03449    |            |       |  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:  943424 ave 943424 max 943424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943424
Ave neighs/atom = 471.712
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) = 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   -17482.975   -17482.975    -17565.22    -17565.22    318.29951    318.29951    31510.809    31510.809   -2118.7964   -2118.7964 
    5000   -17487.479   -17487.479   -17567.778   -17567.778    310.76414    310.76414    31468.467    31468.467    1999.9581    1999.9581 
Loop time of 48.057 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.798 ns/day, 13.349 hours/ns, 20.809 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    | 47.684     | 47.684     | 47.684     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17218    | 0.17218    | 0.17218    |   0.0 |  0.36
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.18656    | 0.18656    | 0.18656    |   0.0 |  0.39
Other   |            | 0.0144     |            |       |  0.03

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:  940392 ave 940392 max 940392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940392
Ave neighs/atom = 470.196
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 = 308.301678071903, Press = -100.20157250993
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   -17487.479   -17487.479   -17567.778   -17567.778    310.76414    310.76414    31468.467    31468.467    1999.9581    1999.9581 
    6000   -17484.717   -17484.717   -17564.014   -17564.014    306.88766    306.88766     31505.45     31505.45   -1442.2932   -1442.2932 
Loop time of 47.066 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.836 ns/day, 13.074 hours/ns, 21.247 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.73      | 46.73      | 46.73      |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071656   | 0.071656   | 0.071656   |   0.0 |  0.15
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.21015    | 0.21015    | 0.21015    |   0.0 |  0.45
Other   |            | 0.05458    |            |       |  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:  944124 ave 944124 max 944124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944124
Ave neighs/atom = 472.062
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 = 313.461213672167, Press = 41.4482138255499
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   -17484.717   -17484.717   -17564.014   -17564.014    306.88766    306.88766     31505.45     31505.45   -1442.2932   -1442.2932 
    7000   -17485.811   -17485.811   -17564.445   -17564.445    304.32286    304.32286    31468.693    31468.693    2345.2349    2345.2349 
Loop time of 54.8956 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.574 ns/day, 15.249 hours/ns, 18.216 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.532     | 54.532     | 54.532     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15145    | 0.15145    | 0.15145    |   0.0 |  0.28
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17748    | 0.17748    | 0.17748    |   0.0 |  0.32
Other   |            | 0.03454    |            |       |  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:  942906 ave 942906 max 942906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942906
Ave neighs/atom = 471.453
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 = 312.458076944323, Press = 20.5106630789958
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   -17485.811   -17485.811   -17564.445   -17564.445    304.32286    304.32286    31468.693    31468.693    2345.2349    2345.2349 
    8000   -17486.924   -17486.924    -17565.99    -17565.99    305.99528    305.99528    31511.008    31511.008   -2323.0613   -2323.0613 
Loop time of 52.8822 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.634 ns/day, 14.690 hours/ns, 18.910 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.426     | 52.426     | 52.426     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17375    | 0.17375    | 0.17375    |   0.0 |  0.33
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.24785    | 0.24785    | 0.24785    |   0.0 |  0.47
Other   |            | 0.03436    |            |       |  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:  944350 ave 944350 max 944350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944350
Ave neighs/atom = 472.175
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 = 311.726266659225, Press = 9.43277091620046
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   -17486.924   -17486.924    -17565.99    -17565.99    305.99528    305.99528    31511.008    31511.008   -2323.0613   -2323.0613 
    9000   -17486.587   -17486.587     -17566.9     -17566.9    310.81919    310.81919    31475.431    31475.431    1398.6088    1398.6088 
Loop time of 49.5707 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.743 ns/day, 13.770 hours/ns, 20.173 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.052     | 49.052     | 49.052     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15737    | 0.15737    | 0.15737    |   0.0 |  0.32
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.22736    | 0.22736    | 0.22736    |   0.0 |  0.46
Other   |            | 0.1343     |            |       |  0.27

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:  940332 ave 940332 max 940332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940332
Ave neighs/atom = 470.166
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 = 312.203283664778, Press = 10.0195171864733
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   -17486.587   -17486.587     -17566.9     -17566.9    310.81919    310.81919    31475.431    31475.431    1398.6088    1398.6088 
   10000   -17481.752   -17481.752   -17563.722   -17563.722    317.23191    317.23191    31497.229    31497.229   -545.58732   -545.58732 
Loop time of 49.4319 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.748 ns/day, 13.731 hours/ns, 20.230 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.159     | 49.159     | 49.159     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070908   | 0.070908   | 0.070908   |   0.0 |  0.14
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18736    | 0.18736    | 0.18736    |   0.0 |  0.38
Other   |            | 0.01421    |            |       |  0.03

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:  943606 ave 943606 max 943606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943606
Ave neighs/atom = 471.803
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 = 312.368049910124, Press = 5.58766229622552
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   -17481.752   -17481.752   -17563.722   -17563.722    317.23191    317.23191    31497.229    31497.229   -545.58732   -545.58732 
   11000    -17486.55    -17486.55    -17566.14    -17566.14    308.01826    308.01826    31481.051    31481.051    797.95751    797.95751 
Loop time of 47.5545 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.817 ns/day, 13.210 hours/ns, 21.029 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.104     | 47.104     | 47.104     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13119    | 0.13119    | 0.13119    |   0.0 |  0.28
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.26452    | 0.26452    | 0.26452    |   0.0 |  0.56
Other   |            | 0.05431    |            |       |  0.11

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:  939334 ave 939334 max 939334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939334
Ave neighs/atom = 469.667
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 = 312.786862494614, Press = 5.91535659223836
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    -17486.55    -17486.55    -17566.14    -17566.14    308.01826    308.01826    31481.051    31481.051    797.95751    797.95751 
   12000   -17484.058   -17484.058   -17567.131   -17567.131    321.50066    321.50066    31491.524    31491.524   -289.34299   -289.34299 
Loop time of 46.8875 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.843 ns/day, 13.024 hours/ns, 21.328 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.434     | 46.434     | 46.434     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19207    | 0.19207    | 0.19207    |   0.0 |  0.41
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20742    | 0.20742    | 0.20742    |   0.0 |  0.44
Other   |            | 0.05421    |            |       |  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:  942426 ave 942426 max 942426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942426
Ave neighs/atom = 471.213
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 = 312.816777124886, Press = 4.27869589028963
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   -17484.058   -17484.058   -17567.131   -17567.131    321.50066    321.50066    31491.524    31491.524   -289.34299   -289.34299 
   13000   -17482.542   -17482.542   -17564.873   -17564.873    318.62866    318.62866    31492.065    31492.065   -48.214431   -48.214431 
Loop time of 41.756 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.069 ns/day, 11.599 hours/ns, 23.949 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.433     | 41.433     | 41.433     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070446   | 0.070446   | 0.070446   |   0.0 |  0.17
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.23895    | 0.23895    | 0.23895    |   0.0 |  0.57
Other   |            | 0.014      |            |       |  0.03

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:  939768 ave 939768 max 939768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939768
Ave neighs/atom = 469.884
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 = 312.956022024452, Press = 2.42973025482655
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   -17482.542   -17482.542   -17564.873   -17564.873    318.62866    318.62866    31492.065    31492.065   -48.214431   -48.214431 
   14000   -17486.872   -17486.872   -17565.564   -17565.564    304.54817    304.54817    31491.713    31491.713    -243.7925    -243.7925 
Loop time of 42.9223 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.013 ns/day, 11.923 hours/ns, 23.298 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.631     | 42.631     | 42.631     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11051    | 0.11051    | 0.11051    |   0.0 |  0.26
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16695    | 0.16695    | 0.16695    |   0.0 |  0.39
Other   |            | 0.01412    |            |       |  0.03

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:  941284 ave 941284 max 941284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941284
Ave neighs/atom = 470.642
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 = 312.996766259751, Press = 3.62895930369762
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   -17486.872   -17486.872   -17565.564   -17565.564    304.54817    304.54817    31491.713    31491.713    -243.7925    -243.7925 
   15000   -17484.195   -17484.195   -17565.944   -17565.944    316.37795    316.37795    31486.953    31486.953    290.55832    290.55832 
Loop time of 42.7722 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.020 ns/day, 11.881 hours/ns, 23.380 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.504     | 42.504     | 42.504     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10725    | 0.10725    | 0.10725    |   0.0 |  0.25
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.10682    | 0.10682    | 0.10682    |   0.0 |  0.25
Other   |            | 0.05424    |            |       |  0.13

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:  939728 ave 939728 max 939728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939728
Ave neighs/atom = 469.864
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 = 312.902108631732, Press = 1.83505611274438
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   -17484.195   -17484.195   -17565.944   -17565.944    316.37795    316.37795    31486.953    31486.953    290.55832    290.55832 
   16000   -17485.916   -17485.916   -17567.703   -17567.703    316.52195    316.52195    31498.559    31498.559   -1163.6854   -1163.6854 
Loop time of 49.6171 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.741 ns/day, 13.783 hours/ns, 20.154 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.166     | 49.166     | 49.166     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13055    | 0.13055    | 0.13055    |   0.0 |  0.26
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.28616    | 0.28616    | 0.28616    |   0.0 |  0.58
Other   |            | 0.03404    |            |       |  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:  941748 ave 941748 max 941748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941748
Ave neighs/atom = 470.874
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 = 312.890318637734, Press = 0.707552987266892
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   -17485.916   -17485.916   -17567.703   -17567.703    316.52195    316.52195    31498.559    31498.559   -1163.6854   -1163.6854 
   17000   -17481.907   -17481.907    -17565.25    -17565.25    322.54717    322.54717     31487.69     31487.69    416.25645    416.25645 
Loop time of 49.4562 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.747 ns/day, 13.738 hours/ns, 20.220 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.965     | 48.965     | 48.965     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17063    | 0.17063    | 0.17063    |   0.0 |  0.35
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.28641    | 0.28641    | 0.28641    |   0.0 |  0.58
Other   |            | 0.03412    |            |       |  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:  939888 ave 939888 max 939888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939888
Ave neighs/atom = 469.944
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 = 312.995220969386, Press = 5.01774837630872
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   -17481.907   -17481.907    -17565.25    -17565.25    322.54717    322.54717     31487.69     31487.69    416.25645    416.25645 
   18000   -17486.453   -17486.453    -17565.85    -17565.85    307.27194    307.27194    31488.039    31488.039    159.67138    159.67138 
Loop time of 48.654 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.776 ns/day, 13.515 hours/ns, 20.553 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.19      | 48.19      | 48.19      |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17066    | 0.17066    | 0.17066    |   0.0 |  0.35
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.27881    | 0.27881    | 0.27881    |   0.0 |  0.57
Other   |            | 0.01459    |            |       |  0.03

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:  943920 ave 943920 max 943920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943920
Ave neighs/atom = 471.96
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 = 313.291401171384, Press = -1.9371583197997
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   -17486.453   -17486.453    -17565.85    -17565.85    307.27194    307.27194    31488.039    31488.039    159.67138    159.67138 
   19000   -17484.699   -17484.699   -17566.528   -17566.528    316.68584    316.68584    31506.012    31506.012   -1766.6529   -1766.6529 
Loop time of 48.3458 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.787 ns/day, 13.429 hours/ns, 20.684 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    | 48.041     | 48.041     | 48.041     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090427   | 0.090427   | 0.090427   |   0.0 |  0.19
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.17954    | 0.17954    | 0.17954    |   0.0 |  0.37
Other   |            | 0.03455    |            |       |  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:  941344 ave 941344 max 941344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941344
Ave neighs/atom = 470.672
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 = 313.333229280798, Press = 5.13817561037911
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   -17484.699   -17484.699   -17566.528   -17566.528    316.68584    316.68584    31506.012    31506.012   -1766.6529   -1766.6529 
   20000   -17484.513   -17484.513   -17567.203   -17567.203    320.01997    320.01997     31468.48     31468.48    2125.5882    2125.5882 
Loop time of 46.4794 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.859 ns/day, 12.911 hours/ns, 21.515 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.189     | 46.189     | 46.189     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090275   | 0.090275   | 0.090275   |   0.0 |  0.19
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.16632    | 0.16632    | 0.16632    |   0.0 |  0.36
Other   |            | 0.03404    |            |       |  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:  939754 ave 939754 max 939754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939754
Ave neighs/atom = 469.877
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 = 313.230207693663, Press = -0.945319983945615
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   -17484.513   -17484.513   -17567.203   -17567.203    320.01997    320.01997     31468.48     31468.48    2125.5882    2125.5882 
   21000   -17485.903   -17485.903   -17567.875   -17567.875    317.24132    317.24132    31501.225    31501.225   -1311.6743   -1311.6743 
Loop time of 43.8966 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.968 ns/day, 12.194 hours/ns, 22.781 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.591     | 43.591     | 43.591     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11066    | 0.11066    | 0.11066    |   0.0 |  0.25
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18054    | 0.18054    | 0.18054    |   0.0 |  0.41
Other   |            | 0.01412    |            |       |  0.03

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:  943148 ave 943148 max 943148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943148
Ave neighs/atom = 471.574
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 = 313.06739975111, Press = 2.5617625365063
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   -17485.903   -17485.903   -17567.875   -17567.875    317.24132    317.24132    31501.225    31501.225   -1311.6743   -1311.6743 
   22000   -17489.265   -17489.265   -17569.075   -17569.075    308.86959    308.86959    31483.616    31483.616    216.61184    216.61184 
Loop time of 42.6704 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.025 ns/day, 11.853 hours/ns, 23.435 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.283     | 42.283     | 42.283     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091162   | 0.091162   | 0.091162   |   0.0 |  0.21
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.26182    | 0.26182    | 0.26182    |   0.0 |  0.61
Other   |            | 0.03398    |            |       |  0.08

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:  942328 ave 942328 max 942328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942328
Ave neighs/atom = 471.164
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 = 313.06116778203, Press = 0.587241909498889
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   -17489.265   -17489.265   -17569.075   -17569.075    308.86959    308.86959    31483.616    31483.616    216.61184    216.61184 
   23000   -17484.959   -17484.959   -17563.816   -17563.816    305.18493    305.18493    31496.697    31496.697    -556.0173    -556.0173 
Loop time of 42.6184 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.027 ns/day, 11.838 hours/ns, 23.464 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.278     | 42.278     | 42.278     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12048    | 0.12048    | 0.12048    |   0.0 |  0.28
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20631    | 0.20631    | 0.20631    |   0.0 |  0.48
Other   |            | 0.01404    |            |       |  0.03

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:  942214 ave 942214 max 942214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942214
Ave neighs/atom = 471.107
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 = 312.892447161604, Press = 2.48212463005409
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   -17484.959   -17484.959   -17563.816   -17563.816    305.18493    305.18493    31496.697    31496.697    -556.0173    -556.0173 
   24000   -17486.209   -17486.209   -17565.802   -17565.802    308.03477    308.03477    31473.019    31473.019    1674.2368    1674.2368 
Loop time of 38.9023 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.221 ns/day, 10.806 hours/ns, 25.705 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.713     | 38.713     | 38.713     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0701     | 0.0701     | 0.0701     |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.10545    | 0.10545    | 0.10545    |   0.0 |  0.27
Other   |            | 0.01387    |            |       |  0.04

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:  941378 ave 941378 max 941378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941378
Ave neighs/atom = 470.689
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 = 312.962044952073, Press = 0.614606420749573
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   -17486.209   -17486.209   -17565.802   -17565.802    308.03477    308.03477    31473.019    31473.019    1674.2368    1674.2368 
   25000   -17483.453   -17483.453   -17566.158   -17566.158    320.08056    320.08056    31525.142    31525.142   -3647.0752   -3647.0752 
Loop time of 40.6736 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.124 ns/day, 11.298 hours/ns, 24.586 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.333     | 40.333     | 40.333     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070098   | 0.070098   | 0.070098   |   0.0 |  0.17
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18642    | 0.18642    | 0.18642    |   0.0 |  0.46
Other   |            | 0.08405    |            |       |  0.21

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:  941658 ave 941658 max 941658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941658
Ave neighs/atom = 470.829
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 = 313.116373526994, Press = 0.64248754257468
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   -17483.453   -17483.453   -17566.158   -17566.158    320.08056    320.08056    31525.142    31525.142   -3647.0752   -3647.0752 
   26000   -17487.607   -17487.607   -17566.471   -17566.471    305.21244    305.21244    31453.384    31453.384    3612.6947    3612.6947 
Loop time of 40.4311 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.137 ns/day, 11.231 hours/ns, 24.733 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.04      | 40.04      | 40.04      |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070275   | 0.070275   | 0.070275   |   0.0 |  0.17
Output  | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 |   0.0 |  0.00
Modify  | 0.26662    | 0.26662    | 0.26662    |   0.0 |  0.66
Other   |            | 0.05407    |            |       |  0.13

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:  939342 ave 939342 max 939342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939342
Ave neighs/atom = 469.671
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 = 313.15661600311, Press = 2.03504708491856
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   -17487.607   -17487.607   -17566.471   -17566.471    305.21244    305.21244    31453.384    31453.384    3612.6947    3612.6947 
   27000   -17484.935   -17484.935   -17564.845   -17564.845    309.25938    309.25938    31505.335    31505.335   -1540.4333   -1540.4333 
Loop time of 37.9513 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.277 ns/day, 10.542 hours/ns, 26.350 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.74      | 37.74      | 37.74      |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090299   | 0.090299   | 0.090299   |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.10751    | 0.10751    | 0.10751    |   0.0 |  0.28
Other   |            | 0.01399    |            |       |  0.04

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:  941406 ave 941406 max 941406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941406
Ave neighs/atom = 470.703
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
31489.1053838731

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0