# 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 3.56183634698391*${_u_distance}
variable latticeconst_converted equal 3.56183634698391*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.56183634698391
Lattice spacing in x,y,z = 3.56184 3.56184 3.56184
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.6184 35.6184 35.6184)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000343084 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ni__MO_322509103239_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45187.8714023765    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45187.8714023765/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45187.8714023765/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45187.8714023765/(1*1*${_u_distance})
variable      V0_metal equal 45187.8714023765/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45187.8714023765*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45187.8714023765 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5097
  ghost atom cutoff = 8.5097
  binsize = 4.25485, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5097
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15628.643   -15628.643   -15759.499   -15759.499       253.15       253.15    45187.871    45187.871    3093.0754    3093.0754 
    1000   -15489.408   -15489.408   -15624.278   -15624.278    260.91553    260.91553    45549.918    45549.918   -1843.7363   -1843.7363 
Loop time of 35.7808 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.415 ns/day, 9.939 hours/ns, 27.948 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.11      | 35.11      | 35.11      |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1583     | 0.1583     | 0.1583     |   0.0 |  0.44
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.48964    | 0.48964    | 0.48964    |   0.0 |  1.37
Other   |            | 0.02328    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  896000 ave 896000 max 896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15489.408   -15489.408   -15624.278   -15624.278    260.91553    260.91553    45549.918    45549.918   -1843.7363   -1843.7363 
    2000   -15498.902   -15498.902   -15624.477   -15624.477    242.93345    242.93345    45475.833    45475.833    700.86848    700.86848 
Loop time of 33.2606 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.598 ns/day, 9.239 hours/ns, 30.066 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.728     | 32.728     | 32.728     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12788    | 0.12788    | 0.12788    |   0.0 |  0.38
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.36764    | 0.36764    | 0.36764    |   0.0 |  1.11
Other   |            | 0.03699    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892692 ave 892692 max 892692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892692
Ave neighs/atom = 223.173
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15498.902   -15498.902   -15624.477   -15624.477    242.93345    242.93345    45475.833    45475.833    700.86848    700.86848 
    3000   -15495.399   -15495.399   -15626.389   -15626.389    253.40955    253.40955    45498.693    45498.693    -143.8287    -143.8287 
Loop time of 36.2856 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.381 ns/day, 10.079 hours/ns, 27.559 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.591     | 35.591     | 35.591     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14788    | 0.14788    | 0.14788    |   0.0 |  0.41
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.4834     | 0.4834     | 0.4834     |   0.0 |  1.33
Other   |            | 0.06369    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892738 ave 892738 max 892738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892738
Ave neighs/atom = 223.185
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15495.399   -15495.399   -15626.389   -15626.389    253.40955    253.40955    45498.693    45498.693    -143.8287    -143.8287 
    4000   -15495.812   -15495.812   -15624.854   -15624.854    249.64068    249.64068    45504.444    45504.444   -274.92137   -274.92137 
Loop time of 33.7596 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.559 ns/day, 9.378 hours/ns, 29.621 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    | 33.075     | 33.075     | 33.075     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15715    | 0.15715    | 0.15715    |   0.0 |  0.47
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.47379    | 0.47379    | 0.47379    |   0.0 |  1.40
Other   |            | 0.0539     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892740 ave 892740 max 892740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892740
Ave neighs/atom = 223.185
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15495.812   -15495.812   -15624.854   -15624.854    249.64068    249.64068    45504.444    45504.444   -274.92137   -274.92137 
    5000    -15496.58    -15496.58   -15627.001   -15627.001    252.30808    252.30808    45474.044    45474.044    826.70742    826.70742 
Loop time of 34.3813 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.513 ns/day, 9.550 hours/ns, 29.086 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.61      | 33.61      | 33.61      |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13777    | 0.13777    | 0.13777    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.52987    | 0.52987    | 0.52987    |   0.0 |  1.54
Other   |            | 0.1033     |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892948 ave 892948 max 892948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892948
Ave neighs/atom = 223.237
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 = 252.364319768869, Press = -313.684460486601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -15496.58    -15496.58   -15627.001   -15627.001    252.30808    252.30808    45474.044    45474.044    826.70742    826.70742 
    6000   -15494.279   -15494.279   -15625.711   -15625.711    254.26397    254.26397    45545.874    45545.874   -1870.6315   -1870.6315 
Loop time of 35.6916 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.421 ns/day, 9.914 hours/ns, 28.018 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.973     | 34.973     | 34.973     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13809    | 0.13809    | 0.13809    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.53929    | 0.53929    | 0.53929    |   0.0 |  1.51
Other   |            | 0.04152    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893398 ave 893398 max 893398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893398
Ave neighs/atom = 223.35
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 = 252.601565912725, Press = -10.2998954147733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15494.279   -15494.279   -15625.711   -15625.711    254.26397    254.26397    45545.874    45545.874   -1870.6315   -1870.6315 
    7000   -15498.162   -15498.162   -15627.612   -15627.612    250.42969    250.42969    45432.155    45432.155    2331.2899    2331.2899 
Loop time of 35.6386 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.424 ns/day, 9.900 hours/ns, 28.059 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.968     | 34.968     | 34.968     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16863    | 0.16863    | 0.16863    |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.45933    | 0.45933    | 0.45933    |   0.0 |  1.29
Other   |            | 0.04307    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892726 ave 892726 max 892726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892726
Ave neighs/atom = 223.181
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 = 253.106666403305, Press = -1.19542816817584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15498.162   -15498.162   -15627.612   -15627.612    250.42969    250.42969    45432.155    45432.155    2331.2899    2331.2899 
    8000   -15494.743   -15494.743   -15626.317   -15626.317    254.53886    254.53886    45529.406    45529.406   -1278.1443   -1278.1443 
Loop time of 33.5265 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.577 ns/day, 9.313 hours/ns, 29.827 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.766     | 32.766     | 32.766     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24769    | 0.24769    | 0.24769    |   0.0 |  0.74
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.42926    | 0.42926    | 0.42926    |   0.0 |  1.28
Other   |            | 0.08382    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893518 ave 893518 max 893518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893518
Ave neighs/atom = 223.38
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 = 252.865237205532, Press = -15.8300838791849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15494.743   -15494.743   -15626.317   -15626.317    254.53886    254.53886    45529.406    45529.406   -1278.1443   -1278.1443 
    9000   -15499.008   -15499.008   -15627.951   -15627.951    249.44982    249.44982    45484.175    45484.175    344.97685    344.97685 
Loop time of 34.4448 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.508 ns/day, 9.568 hours/ns, 29.032 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    | 33.786     | 33.786     | 33.786     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13702    | 0.13702    | 0.13702    |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41877    | 0.41877    | 0.41877    |   0.0 |  1.22
Other   |            | 0.1029     |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892920 ave 892920 max 892920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892920
Ave neighs/atom = 223.23
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.583790700087, Press = -0.613476013778237
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15499.008   -15499.008   -15627.951   -15627.951    249.44982    249.44982    45484.175    45484.175    344.97685    344.97685 
   10000   -15490.681   -15490.681   -15624.973   -15624.973    259.79787    259.79787    45502.671    45502.671   -101.72849   -101.72849 
Loop time of 35.4376 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.438 ns/day, 9.844 hours/ns, 28.219 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.684     | 34.684     | 34.684     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14736    | 0.14736    | 0.14736    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.56299    | 0.56299    | 0.56299    |   0.0 |  1.59
Other   |            | 0.0428     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893216 ave 893216 max 893216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893216
Ave neighs/atom = 223.304
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 = 252.938760895807, Press = -6.17695501633301
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15490.681   -15490.681   -15624.973   -15624.973    259.79787    259.79787    45502.671    45502.671   -101.72849   -101.72849 
   11000   -15497.642   -15497.642   -15628.414   -15628.414    252.98746    252.98746    45502.796    45502.796   -350.33559   -350.33559 
Loop time of 33.6279 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.569 ns/day, 9.341 hours/ns, 29.737 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.049     | 33.049     | 33.049     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15707    | 0.15707    | 0.15707    |   0.0 |  0.47
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.34894    | 0.34894    | 0.34894    |   0.0 |  1.04
Other   |            | 0.07312    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892996 ave 892996 max 892996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892996
Ave neighs/atom = 223.249
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 = 253.032005319461, Press = -2.12888698570499
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15497.642   -15497.642   -15628.414   -15628.414    252.98746    252.98746    45502.796    45502.796   -350.33559   -350.33559 
   12000   -15494.297   -15494.297   -15627.049   -15627.049     256.8168     256.8168    45484.884    45484.884    495.04286    495.04286 
Loop time of 31.8204 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.715 ns/day, 8.839 hours/ns, 31.426 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.277     | 31.277     | 31.277     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11253    | 0.11253    | 0.11253    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36768    | 0.36768    | 0.36768    |   0.0 |  1.16
Other   |            | 0.063      |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892996 ave 892996 max 892996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892996
Ave neighs/atom = 223.249
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 = 253.124710122584, Press = -3.92518954603178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15494.297   -15494.297   -15627.049   -15627.049     256.8168     256.8168    45484.884    45484.884    495.04286    495.04286 
   13000   -15495.762   -15495.762   -15624.572   -15624.572    249.19255    249.19255    45519.966    45519.966    -857.4707    -857.4707 
Loop time of 31.74 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.722 ns/day, 8.817 hours/ns, 31.506 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.231     | 31.231     | 31.231     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13682    | 0.13682    | 0.13682    |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32855    | 0.32855    | 0.32855    |   0.0 |  1.04
Other   |            | 0.0436     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893218 ave 893218 max 893218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893218
Ave neighs/atom = 223.304
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 = 253.164508100065, Press = -2.99958334270114
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15495.762   -15495.762   -15624.572   -15624.572    249.19255    249.19255    45519.966    45519.966    -857.4707    -857.4707 
   14000   -15497.209   -15497.209   -15625.592   -15625.592    248.36613    248.36613    45458.664    45458.664    1455.2027    1455.2027 
Loop time of 31.3109 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.759 ns/day, 8.697 hours/ns, 31.938 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.812     | 30.812     | 30.812     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096665   | 0.096665   | 0.096665   |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37911    | 0.37911    | 0.37911    |   0.0 |  1.21
Other   |            | 0.02309    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892684 ave 892684 max 892684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892684
Ave neighs/atom = 223.171
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 = 253.356872737207, Press = 0.106893347349665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15497.209   -15497.209   -15625.592   -15625.592    248.36613    248.36613    45458.664    45458.664    1455.2027    1455.2027 
   15000   -15492.355   -15492.355   -15622.934   -15622.934     252.6126     252.6126    45525.944    45525.944   -922.04663   -922.04663 
Loop time of 31.7163 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.724 ns/day, 8.810 hours/ns, 31.530 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.948     | 30.948     | 30.948     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097176   | 0.097176   | 0.097176   |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.62742    | 0.62742    | 0.62742    |   0.0 |  1.98
Other   |            | 0.04332    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893228 ave 893228 max 893228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893228
Ave neighs/atom = 223.307
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 = 253.432962273161, Press = -6.39057569325813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15492.355   -15492.355   -15622.934   -15622.934     252.6126     252.6126    45525.944    45525.944   -922.04663   -922.04663 
   16000   -15495.425   -15495.425   -15626.855   -15626.855    254.26135    254.26135    45491.661    45491.661    224.59394    224.59394 
Loop time of 32.2316 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.681 ns/day, 8.953 hours/ns, 31.025 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.73      | 31.73      | 31.73      |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15711    | 0.15711    | 0.15711    |   0.0 |  0.49
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.30136    | 0.30136    | 0.30136    |   0.0 |  0.93
Other   |            | 0.04341    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892790 ave 892790 max 892790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892790
Ave neighs/atom = 223.197
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 = 253.37490588421, Press = 2.15300302175637
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15495.425   -15495.425   -15626.855   -15626.855    254.26135    254.26135    45491.661    45491.661    224.59394    224.59394 
   17000   -15498.142   -15498.142   -15626.631   -15626.631    248.57031    248.57031    45483.345    45483.345    483.22694    483.22694 
Loop time of 32.8176 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.633 ns/day, 9.116 hours/ns, 30.471 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    | 32.076     | 32.076     | 32.076     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13728    | 0.13728    | 0.13728    |   0.0 |  0.42
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4809     | 0.4809     | 0.4809     |   0.0 |  1.47
Other   |            | 0.1229     |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893258 ave 893258 max 893258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893258
Ave neighs/atom = 223.315
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 = 253.28476601848, Press = -3.78032323923646
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15498.142   -15498.142   -15626.631   -15626.631    248.57031    248.57031    45483.345    45483.345    483.22694    483.22694 
   18000   -15494.753   -15494.753   -15628.747   -15628.747    259.22033    259.22033    45508.627    45508.627   -485.52414   -485.52414 
Loop time of 31.6865 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.727 ns/day, 8.802 hours/ns, 31.559 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.196     | 31.196     | 31.196     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11767    | 0.11767    | 0.11767    |   0.0 |  0.37
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32985    | 0.32985    | 0.32985    |   0.0 |  1.04
Other   |            | 0.04285    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893174 ave 893174 max 893174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893174
Ave neighs/atom = 223.293
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.179368365293, Press = -1.15399930506461
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15494.753   -15494.753   -15628.747   -15628.747    259.22033    259.22033    45508.627    45508.627   -485.52414   -485.52414 
   19000   -15499.584   -15499.584   -15628.776   -15628.776    249.93148    249.93148    45480.482    45480.482    417.65739    417.65739 
Loop time of 31.8797 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.710 ns/day, 8.855 hours/ns, 31.368 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.18      | 31.18      | 31.18      |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19739    | 0.19739    | 0.19739    |   0.0 |  0.62
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3786     | 0.3786     | 0.3786     |   0.0 |  1.19
Other   |            | 0.1233     |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893342 ave 893342 max 893342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893342
Ave neighs/atom = 223.335
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 = 253.115236280964, Press = -1.51885624014544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15499.584   -15499.584   -15628.776   -15628.776    249.93148    249.93148    45480.482    45480.482    417.65739    417.65739 
   20000   -15495.931   -15495.931   -15626.485   -15626.485    252.56566    252.56566     45510.25     45510.25   -547.97321   -547.97321 
Loop time of 32.6591 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.646 ns/day, 9.072 hours/ns, 30.619 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    | 32.075     | 32.075     | 32.075     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17746    | 0.17746    | 0.17746    |   0.0 |  0.54
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3828     | 0.3828     | 0.3828     |   0.0 |  1.17
Other   |            | 0.02342    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893340 ave 893340 max 893340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893340
Ave neighs/atom = 223.335
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 = 253.11158195487, Press = -2.58900605630787
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15495.931   -15495.931   -15626.485   -15626.485    252.56566    252.56566     45510.25     45510.25   -547.97321   -547.97321 
   21000   -15495.755   -15495.755   -15626.606   -15626.606    253.14077    253.14077    45486.035    45486.035    424.66199    424.66199 
Loop time of 32.8703 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.629 ns/day, 9.131 hours/ns, 30.423 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.23      | 32.23      | 32.23      |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17945    | 0.17945    | 0.17945    |   0.0 |  0.55
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41693    | 0.41693    | 0.41693    |   0.0 |  1.27
Other   |            | 0.04342    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892934 ave 892934 max 892934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892934
Ave neighs/atom = 223.233
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 = 253.128937324556, Press = 0.88472395072347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15495.755   -15495.755   -15626.606   -15626.606    253.14077    253.14077    45486.035    45486.035    424.66199    424.66199 
   22000   -15492.541   -15492.541   -15627.767   -15627.767     261.6045     261.6045    45492.239    45492.239    192.96816    192.96816 
Loop time of 32.3074 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.674 ns/day, 8.974 hours/ns, 30.953 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.766     | 31.766     | 31.766     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13691    | 0.13691    | 0.13691    |   0.0 |  0.42
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.34012    | 0.34012    | 0.34012    |   0.0 |  1.05
Other   |            | 0.06401    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893182 ave 893182 max 893182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893182
Ave neighs/atom = 223.296
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 = 253.256226656319, Press = -3.73036764455871
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15492.541   -15492.541   -15627.767   -15627.767     261.6045     261.6045    45492.239    45492.239    192.96816    192.96816 
   23000   -15498.415   -15498.415   -15628.378   -15628.378    251.42225    251.42225    45526.036    45526.036   -1235.7113   -1235.7113 
Loop time of 32.9145 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.625 ns/day, 9.143 hours/ns, 30.382 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.33      | 32.33      | 32.33      |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1895     | 0.1895     | 0.1895     |   0.0 |  0.58
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3714     | 0.3714     | 0.3714     |   0.0 |  1.13
Other   |            | 0.02379    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893160 ave 893160 max 893160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893160
Ave neighs/atom = 223.29
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 = 253.27805362714, Press = 0.227470254751372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15498.415   -15498.415   -15628.378   -15628.378    251.42225    251.42225    45526.036    45526.036   -1235.7113   -1235.7113 
   24000   -15495.619   -15495.619   -15628.139   -15628.139    256.36768    256.36768    45455.676    45455.676    1570.4539    1570.4539 
Loop time of 33.3908 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.588 ns/day, 9.275 hours/ns, 29.948 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.891     | 32.891     | 32.891     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096684   | 0.096684   | 0.096684   |   0.0 |  0.29
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.35972    | 0.35972    | 0.35972    |   0.0 |  1.08
Other   |            | 0.04331    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  892998 ave 892998 max 892998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892998
Ave neighs/atom = 223.25
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 = 253.195096275165, Press = -1.80165671572175
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15495.619   -15495.619   -15628.139   -15628.139    256.36768    256.36768    45455.676    45455.676    1570.4539    1570.4539 
   25000   -15497.543   -15497.543   -15629.153   -15629.153    254.60945    254.60945    45528.145    45528.145   -1350.7828   -1350.7828 
Loop time of 32.6877 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.643 ns/day, 9.080 hours/ns, 30.593 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.073     | 32.073     | 32.073     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11491    | 0.11491    | 0.11491    |   0.0 |  0.35
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.39624    | 0.39624    | 0.39624    |   0.0 |  1.21
Other   |            | 0.1039     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893542 ave 893542 max 893542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893542
Ave neighs/atom = 223.386
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.187698278564, Press = -1.60011716275076
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -15497.543   -15497.543   -15629.153   -15629.153    254.60945    254.60945    45528.145    45528.145   -1350.7828   -1350.7828 
   26000   -15494.395   -15494.395    -15627.01    -15627.01    256.55278    256.55278    45475.439    45475.439    799.40527    799.40527 
Loop time of 33.0411 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.615 ns/day, 9.178 hours/ns, 30.265 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.346     | 32.346     | 32.346     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17842    | 0.17842    | 0.17842    |   0.0 |  0.54
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.49279    | 0.49279    | 0.49279    |   0.0 |  1.49
Other   |            | 0.0238     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893234 ave 893234 max 893234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893234
Ave neighs/atom = 223.309
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 = 253.183951265474, Press = -0.419467496383402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -15494.395   -15494.395    -15627.01    -15627.01    256.55278    256.55278    45475.439    45475.439    799.40527    799.40527 
   27000   -15497.917   -15497.917   -15627.368   -15627.368    250.43034    250.43034    45501.688    45501.688   -305.89481   -305.89481 
Loop time of 32.8098 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.633 ns/day, 9.114 hours/ns, 30.479 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    | 32.019     | 32.019     | 32.019     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27769    | 0.27769    | 0.27769    |   0.0 |  0.85
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.45007    | 0.45007    | 0.45007    |   0.0 |  1.37
Other   |            | 0.06324    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893254 ave 893254 max 893254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893254
Ave neighs/atom = 223.314
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 = 253.151783860284, Press = -1.854175322026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -15497.917   -15497.917   -15627.368   -15627.368    250.43034    250.43034    45501.688    45501.688   -305.89481   -305.89481 
   28000   -15492.624   -15492.624   -15624.887   -15624.887    255.87175    255.87175    45500.854    45500.854   -44.927333   -44.927333 
Loop time of 32.6725 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.644 ns/day, 9.076 hours/ns, 30.607 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    | 32.104     | 32.104     | 32.104     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13674    | 0.13674    | 0.13674    |   0.0 |  0.42
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.40852    | 0.40852    | 0.40852    |   0.0 |  1.25
Other   |            | 0.02319    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893036 ave 893036 max 893036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893036
Ave neighs/atom = 223.259
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 = 253.164630770816, Press = -0.443897991192048
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -15492.624   -15492.624   -15624.887   -15624.887    255.87175    255.87175    45500.854    45500.854   -44.927333   -44.927333 
   29000   -15494.881   -15494.881   -15625.478   -15625.478    252.64867    252.64867    45485.485    45485.485    448.32122    448.32122 
Loop time of 33.3471 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.591 ns/day, 9.263 hours/ns, 29.988 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    | 32.825     | 32.825     | 32.825     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097454   | 0.097454   | 0.097454   |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38141    | 0.38141    | 0.38141    |   0.0 |  1.14
Other   |            | 0.04291    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893056 ave 893056 max 893056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893056
Ave neighs/atom = 223.264
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.126713157799, Press = -1.93663632543858
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -15494.881   -15494.881   -15625.478   -15625.478    252.64867    252.64867    45485.485    45485.485    448.32122    448.32122 
   30000   -15501.636   -15501.636    -15631.63    -15631.63    251.48298    251.48298    45539.804    45539.804   -2015.9962   -2015.9962 
Loop time of 31.7617 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.720 ns/day, 8.823 hours/ns, 31.484 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.207     | 31.207     | 31.207     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14981    | 0.14981    | 0.14981    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3613     | 0.3613     | 0.3613     |   0.0 |  1.14
Other   |            | 0.04308    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893202 ave 893202 max 893202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893202
Ave neighs/atom = 223.3
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
45495.9657119822

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0