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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.075408697128296*${_u_distance}
variable latticeconst_converted equal 4.075408697128296*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0754086971283
Lattice spacing in x,y,z = 4.07541 4.07541 4.07541
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.7541 40.7541 40.7541)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000454903 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ag__MO_861893969202_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67688.2839308043    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67688.2839308043/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67688.2839308043/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67688.2839308043/(1*1*${_u_distance})
variable      V0_metal equal 67688.2839308043/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67688.2839308043*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67688.2839308043 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.667
  ghost atom cutoff = 10.667
  binsize = 5.33348, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.667
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11759.008   -11759.008   -11900.202   -11900.202       273.15       273.15    67688.284    67688.284    2228.0302    2228.0302 
    1000    -11606.61    -11606.61   -11753.193   -11753.193    283.57499    283.57499    68444.177    68444.177    227.91826    227.91826 
Loop time of 82.1139 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.052 ns/day, 22.809 hours/ns, 12.178 timesteps/s
26.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.067     | 81.067     | 81.067     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29583    | 0.29583    | 0.29583    |   0.0 |  0.36
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.66763    | 0.66763    | 0.66763    |   0.0 |  0.81
Other   |            | 0.08351    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.28e+06 ave 1.28e+06 max 1.28e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1280000
Ave neighs/atom = 320
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -11606.61    -11606.61   -11753.193   -11753.193    283.57499    283.57499    68444.177    68444.177    227.91826    227.91826 
    2000   -11619.269   -11619.269   -11762.924   -11762.924    277.91031    277.91031    68432.533    68432.533   -166.96907   -166.96907 
Loop time of 86.3051 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.001 ns/day, 23.974 hours/ns, 11.587 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.118     | 85.118     | 85.118     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24194    | 0.24194    | 0.24194    |   0.0 |  0.28
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.80195    | 0.80195    | 0.80195    |   0.0 |  0.93
Other   |            | 0.1428     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27789e+06 ave 1.27789e+06 max 1.27789e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277886
Ave neighs/atom = 319.471
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11619.269   -11619.269   -11762.924   -11762.924    277.91031    277.91031    68432.533    68432.533   -166.96907   -166.96907 
    3000   -11613.665   -11613.665   -11756.612   -11756.612    276.54146    276.54146    68473.677    68473.677    -420.5103    -420.5103 
Loop time of 86.4373 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.000 ns/day, 24.010 hours/ns, 11.569 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.345     | 85.345     | 85.345     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.39816    | 0.39816    | 0.39816    |   0.0 |  0.46
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.61145    | 0.61145    | 0.61145    |   0.0 |  0.71
Other   |            | 0.08281    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27843e+06 ave 1.27843e+06 max 1.27843e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278430
Ave neighs/atom = 319.608
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11613.665   -11613.665   -11756.612   -11756.612    276.54146    276.54146    68473.677    68473.677    -420.5103    -420.5103 
    4000   -11614.687   -11614.687   -11754.162   -11754.162    269.82353    269.82353    68490.846    68490.846   -638.71478   -638.71478 
Loop time of 84.5208 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.022 ns/day, 23.478 hours/ns, 11.831 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.53      | 83.53      | 83.53      |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32732    | 0.32732    | 0.32732    |   0.0 |  0.39
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.54044    | 0.54044    | 0.54044    |   0.0 |  0.64
Other   |            | 0.1228     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27762e+06 ave 1.27762e+06 max 1.27762e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277618
Ave neighs/atom = 319.404
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11614.687   -11614.687   -11754.162   -11754.162    269.82353    269.82353    68490.846    68490.846   -638.71478   -638.71478 
    5000   -11617.669   -11617.669   -11757.515   -11757.515     270.5418     270.5418     68431.94     68431.94    80.258547    80.258547 
Loop time of 85.5019 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.011 ns/day, 23.751 hours/ns, 11.696 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.563     | 84.563     | 84.563     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33345    | 0.33345    | 0.33345    |   0.0 |  0.39
Output  | 0.000108   | 0.000108   | 0.000108   |   0.0 |  0.00
Modify  | 0.52265    | 0.52265    | 0.52265    |   0.0 |  0.61
Other   |            | 0.08304    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27744e+06 ave 1.27744e+06 max 1.27744e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277436
Ave neighs/atom = 319.359
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.584496599701, Press = 202.39439719014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11617.669   -11617.669   -11757.515   -11757.515     270.5418     270.5418     68431.94     68431.94    80.258547    80.258547 
    6000    -11614.17    -11614.17   -11756.222   -11756.222    274.80919    274.80919    68428.635    68428.635    239.32323    239.32323 
Loop time of 84.2441 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.026 ns/day, 23.401 hours/ns, 11.870 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.328     | 83.328     | 83.328     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17713    | 0.17713    | 0.17713    |   0.0 |  0.21
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.6656     | 0.6656     | 0.6656     |   0.0 |  0.79
Other   |            | 0.07281    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27772e+06 ave 1.27772e+06 max 1.27772e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277724
Ave neighs/atom = 319.431
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.545325312764, Press = 18.6167592192022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -11614.17    -11614.17   -11756.222   -11756.222    274.80919    274.80919    68428.635    68428.635    239.32323    239.32323 
    7000   -11616.269   -11616.269   -11757.319   -11757.319    272.87015    272.87015    68381.527    68381.527    859.85327    859.85327 
Loop time of 84.35 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.024 ns/day, 23.431 hours/ns, 11.855 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.523     | 83.523     | 83.523     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18599    | 0.18599    | 0.18599    |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.54847    | 0.54847    | 0.54847    |   0.0 |  0.65
Other   |            | 0.0928     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2781e+06 ave 1.2781e+06 max 1.2781e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278100
Ave neighs/atom = 319.525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.025776969922, Press = 4.59045993471442
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11616.269   -11616.269   -11757.319   -11757.319    272.87015    272.87015    68381.527    68381.527    859.85327    859.85327 
    8000   -11612.102   -11612.102    -11757.23    -11757.23    280.75876    280.75876      68429.8      68429.8     212.2951     212.2951 
Loop time of 81.1906 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.064 ns/day, 22.553 hours/ns, 12.317 timesteps/s
26.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.27      | 80.27      | 80.27      |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31       | 0.31       | 0.31       |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48804    | 0.48804    | 0.48804    |   0.0 |  0.60
Other   |            | 0.1228     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27805e+06 ave 1.27805e+06 max 1.27805e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278046
Ave neighs/atom = 319.512
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.950189982823, Press = -9.57135821946178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11612.102   -11612.102    -11757.23    -11757.23    280.75876    280.75876      68429.8      68429.8     212.2951     212.2951 
    9000   -11619.163   -11619.163   -11756.359   -11756.359    265.41553    265.41553    68510.199    68510.199   -1035.2885   -1035.2885 
Loop time of 74.074 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.166 ns/day, 20.576 hours/ns, 13.500 timesteps/s
29.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.245     | 73.245     | 73.245     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1974     | 0.1974     | 0.1974     |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.58858    | 0.58858    | 0.58858    |   0.0 |  0.79
Other   |            | 0.04277    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27787e+06 ave 1.27787e+06 max 1.27787e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277874
Ave neighs/atom = 319.469
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.977266761672, Press = -1.7286815204434
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11619.163   -11619.163   -11756.359   -11756.359    265.41553    265.41553    68510.199    68510.199   -1035.2885   -1035.2885 
   10000   -11615.755   -11615.755   -11756.973   -11756.973    273.19731    273.19731    68481.621    68481.621   -575.47345   -575.47345 
Loop time of 63.4794 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.361 ns/day, 17.633 hours/ns, 15.753 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.56      | 62.56      | 62.56      |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18748    | 0.18748    | 0.18748    |   0.0 |  0.30
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.64866    | 0.64866    | 0.64866    |   0.0 |  1.02
Other   |            | 0.08301    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27774e+06 ave 1.27774e+06 max 1.27774e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277736
Ave neighs/atom = 319.434
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.051924535265, Press = 3.37419053725857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11615.755   -11615.755   -11756.973   -11756.973    273.19731    273.19731    68481.621    68481.621   -575.47345   -575.47345 
   11000   -11616.288   -11616.288   -11756.718   -11756.718    271.66977    271.66977    68439.836    68439.836    16.288515    16.288515 
Loop time of 57.3562 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.506 ns/day, 15.932 hours/ns, 17.435 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    | 56.641     | 56.641     | 56.641     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16704    | 0.16704    | 0.16704    |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48558    | 0.48558    | 0.48558    |   0.0 |  0.85
Other   |            | 0.06263    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27794e+06 ave 1.27794e+06 max 1.27794e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277942
Ave neighs/atom = 319.486
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.203766782992, Press = 3.99352915197383
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11616.288   -11616.288   -11756.718   -11756.718    271.66977    271.66977    68439.836    68439.836    16.288515    16.288515 
   12000   -11614.548   -11614.548   -11754.755   -11754.755    271.23884    271.23884    68420.819    68420.819    418.62203    418.62203 
Loop time of 54.4568 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.587 ns/day, 15.127 hours/ns, 18.363 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.811     | 53.811     | 53.811     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18708    | 0.18708    | 0.18708    |   0.0 |  0.34
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43657    | 0.43657    | 0.43657    |   0.0 |  0.80
Other   |            | 0.02248    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27783e+06 ave 1.27783e+06 max 1.27783e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277834
Ave neighs/atom = 319.459
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.294190861209, Press = 2.02758190789358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11614.548   -11614.548   -11754.755   -11754.755    271.23884    271.23884    68420.819    68420.819    418.62203    418.62203 
   13000   -11616.619   -11616.619   -11758.888   -11758.888     275.2289     275.2289    68425.946    68425.946    138.22305    138.22305 
Loop time of 56.906 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.518 ns/day, 15.807 hours/ns, 17.573 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.19      | 56.19      | 56.19      |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22761    | 0.22761    | 0.22761    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42558    | 0.42558    | 0.42558    |   0.0 |  0.75
Other   |            | 0.06264    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27798e+06 ave 1.27798e+06 max 1.27798e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277976
Ave neighs/atom = 319.494
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.488974132239, Press = 1.29844461892629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11616.619   -11616.619   -11758.888   -11758.888     275.2289     275.2289    68425.946    68425.946    138.22305    138.22305 
   14000   -11612.529   -11612.529   -11756.214   -11756.214    277.96773    277.96773    68457.472    68457.472   -161.79762   -161.79762 
Loop time of 58.0161 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.489 ns/day, 16.116 hours/ns, 17.237 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.309     | 57.309     | 57.309     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14706    | 0.14706    | 0.14706    |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.53791    | 0.53791    | 0.53791    |   0.0 |  0.93
Other   |            | 0.02253    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2781e+06 ave 1.2781e+06 max 1.2781e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278096
Ave neighs/atom = 319.524
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.551526672659, Press = 0.802544774804851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11612.529   -11612.529   -11756.214   -11756.214    277.96773    277.96773    68457.472    68457.472   -161.79762   -161.79762 
   15000   -11618.073   -11618.073   -11758.894   -11758.894    272.42792    272.42792    68455.597    68455.597   -324.93435   -324.93435 
Loop time of 53.3017 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.621 ns/day, 14.806 hours/ns, 18.761 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    | 52.688     | 52.688     | 52.688     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13915    | 0.13915    | 0.13915    |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41152    | 0.41152    | 0.41152    |   0.0 |  0.77
Other   |            | 0.06265    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27777e+06 ave 1.27777e+06 max 1.27777e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277766
Ave neighs/atom = 319.442
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.537287641368, Press = 0.612264843661442
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11618.073   -11618.073   -11758.894   -11758.894    272.42792    272.42792    68455.597    68455.597   -324.93435   -324.93435 
   16000   -11614.611   -11614.611    -11755.31    -11755.31    272.19235    272.19235    68471.686    68471.686   -354.76046   -354.76046 
Loop time of 53.9188 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.602 ns/day, 14.977 hours/ns, 18.546 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.234     | 53.234     | 53.234     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18742    | 0.18742    | 0.18742    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45466    | 0.45466    | 0.45466    |   0.0 |  0.84
Other   |            | 0.04265    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27789e+06 ave 1.27789e+06 max 1.27789e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277890
Ave neighs/atom = 319.473
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.484464980275, Press = 1.29886475504236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11614.611   -11614.611    -11755.31    -11755.31    272.19235    272.19235    68471.686    68471.686   -354.76046   -354.76046 
   17000   -11616.489   -11616.489   -11755.067   -11755.067    268.08884    268.08884    68447.222    68447.222   -29.829675   -29.829675 
Loop time of 50.7387 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.703 ns/day, 14.094 hours/ns, 19.709 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.066     | 50.066     | 50.066     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16659    | 0.16659    | 0.16659    |   0.0 |  0.33
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.43421    | 0.43421    | 0.43421    |   0.0 |  0.86
Other   |            | 0.07229    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27791e+06 ave 1.27791e+06 max 1.27791e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277914
Ave neighs/atom = 319.478
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.484342981703, Press = 2.18866754266528
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11616.489   -11616.489   -11755.067   -11755.067    268.08884    268.08884    68447.222    68447.222   -29.829675   -29.829675 
   18000   -11615.171   -11615.171   -11757.524   -11757.524    275.39235    275.39235    68368.596    68368.596    1051.4419    1051.4419 
Loop time of 49.5632 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.743 ns/day, 13.768 hours/ns, 20.176 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.009     | 49.009     | 49.009     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17705    | 0.17705    | 0.17705    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30458    | 0.30458    | 0.30458    |   0.0 |  0.61
Other   |            | 0.07268    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27788e+06 ave 1.27788e+06 max 1.27788e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277880
Ave neighs/atom = 319.47
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.576737713796, Press = 2.1255066298857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11615.171   -11615.171   -11757.524   -11757.524    275.39235    275.39235    68368.596    68368.596    1051.4419    1051.4419 
   19000   -11618.566   -11618.566   -11757.875   -11757.875    269.50186    269.50186     68339.36     68339.36    1389.1528    1389.1528 
Loop time of 46.8577 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.844 ns/day, 13.016 hours/ns, 21.341 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    | 46.322     | 46.322     | 46.322     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16634    | 0.16634    | 0.16634    |   0.0 |  0.35
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.32665    | 0.32665    | 0.32665    |   0.0 |  0.70
Other   |            | 0.04289    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27812e+06 ave 1.27812e+06 max 1.27812e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278118
Ave neighs/atom = 319.529
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.625708549097, Press = -0.637154565756463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11618.566   -11618.566   -11757.875   -11757.875    269.50186    269.50186     68339.36     68339.36    1389.1528    1389.1528 
   20000   -11611.204   -11611.204   -11755.106   -11755.106    278.38782    278.38782    68477.178    68477.178   -369.33224   -369.33224 
Loop time of 46.8796 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.843 ns/day, 13.022 hours/ns, 21.331 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.245     | 46.245     | 46.245     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18693    | 0.18693    | 0.18693    |   0.0 |  0.40
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.40559    | 0.40559    | 0.40559    |   0.0 |  0.87
Other   |            | 0.04251    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27832e+06 ave 1.27832e+06 max 1.27832e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278324
Ave neighs/atom = 319.581
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.666084881643, Press = -0.915355304354791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11611.204   -11611.204   -11755.106   -11755.106    278.38782    278.38782    68477.178    68477.178   -369.33224   -369.33224 
   21000   -11618.648   -11618.648   -11758.451   -11758.451    270.45841    270.45841    68480.791    68480.791   -674.07771   -674.07771 
Loop time of 44.7207 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.932 ns/day, 12.422 hours/ns, 22.361 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.138     | 44.138     | 44.138     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12628    | 0.12628    | 0.12628    |   0.0 |  0.28
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.39439    | 0.39439    | 0.39439    |   0.0 |  0.88
Other   |            | 0.06241    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2773e+06 ave 1.2773e+06 max 1.2773e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277302
Ave neighs/atom = 319.325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.665604855844, Press = 0.561985094999457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11618.648   -11618.648   -11758.451   -11758.451    270.45841    270.45841    68480.791    68480.791   -674.07771   -674.07771 
   22000   -11614.046   -11614.046   -11758.877   -11758.877    280.18689    280.18689    68475.929    68475.929   -558.24801   -558.24801 
Loop time of 47.193 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.831 ns/day, 13.109 hours/ns, 21.190 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.469     | 46.469     | 46.469     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16652    | 0.16652    | 0.16652    |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.51494    | 0.51494    | 0.51494    |   0.0 |  1.09
Other   |            | 0.04275    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27767e+06 ave 1.27767e+06 max 1.27767e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277670
Ave neighs/atom = 319.418
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.662762536087, Press = 1.28797018307764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11614.046   -11614.046   -11758.877   -11758.877    280.18689    280.18689    68475.929    68475.929   -558.24801   -558.24801 
   23000   -11618.287   -11618.287   -11757.995   -11757.995     270.2735     270.2735    68400.181    68400.181    511.41639    511.41639 
Loop time of 46.117 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.873 ns/day, 12.810 hours/ns, 21.684 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.554     | 45.554     | 45.554     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1465     | 0.1465     | 0.1465     |   0.0 |  0.32
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37393    | 0.37393    | 0.37393    |   0.0 |  0.81
Other   |            | 0.0427     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27781e+06 ave 1.27781e+06 max 1.27781e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277814
Ave neighs/atom = 319.454
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.639161783717, Press = 1.69520263932179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11618.287   -11618.287   -11757.995   -11757.995     270.2735     270.2735    68400.181    68400.181    511.41639    511.41639 
   24000   -11617.927   -11617.927   -11759.751   -11759.751    274.36851    274.36851    68359.631    68359.631     1036.146     1036.146 
Loop time of 45.8288 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.885 ns/day, 12.730 hours/ns, 21.820 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.351     | 45.351     | 45.351     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14624    | 0.14624    | 0.14624    |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28882    | 0.28882    | 0.28882    |   0.0 |  0.63
Other   |            | 0.0426     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2782e+06 ave 1.2782e+06 max 1.2782e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278196
Ave neighs/atom = 319.549
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.6241651787, Press = 0.941815387533043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11617.927   -11617.927   -11759.751   -11759.751    274.36851    274.36851    68359.631    68359.631     1036.146     1036.146 
   25000   -11613.834   -11613.834   -11758.305   -11758.305    279.49033    279.49033     68395.54     68395.54    656.63317    656.63317 
Loop time of 43.2065 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.000 ns/day, 12.002 hours/ns, 23.145 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.698     | 42.698     | 42.698     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13977    | 0.13977    | 0.13977    |   0.0 |  0.32
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28619    | 0.28619    | 0.28619    |   0.0 |  0.66
Other   |            | 0.0828     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27796e+06 ave 1.27796e+06 max 1.27796e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277964
Ave neighs/atom = 319.491
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.522615021881, Press = -0.624702739174487
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11613.834   -11613.834   -11758.305   -11758.305    279.49033    279.49033     68395.54     68395.54    656.63317    656.63317 
   26000   -11615.049   -11615.049   -11756.291   -11756.291    273.24223    273.24223    68448.434    68448.434   -56.217031   -56.217031 
Loop time of 37.9675 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.276 ns/day, 10.547 hours/ns, 26.338 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.555     | 37.555     | 37.555     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12446    | 0.12446    | 0.12446    |   0.0 |  0.33
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.26526    | 0.26526    | 0.26526    |   0.0 |  0.70
Other   |            | 0.02234    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27801e+06 ave 1.27801e+06 max 1.27801e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278006
Ave neighs/atom = 319.502
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.491677132087, Press = -0.599096581311021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -11615.049   -11615.049   -11756.291   -11756.291    273.24223    273.24223    68448.434    68448.434   -56.217031   -56.217031 
   27000   -11616.987   -11616.987   -11758.799   -11758.799    274.34481    274.34481    68497.464    68497.464   -877.63446   -877.63446 
Loop time of 39.1665 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.206 ns/day, 10.880 hours/ns, 25.532 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.71      | 38.71      | 38.71      |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10665    | 0.10665    | 0.10665    |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3074     | 0.3074     | 0.3074     |   0.0 |  0.78
Other   |            | 0.04282    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27804e+06 ave 1.27804e+06 max 1.27804e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278040
Ave neighs/atom = 319.51
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.515945308219, Press = 0.108616686879377
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -11616.987   -11616.987   -11758.799   -11758.799    274.34481    274.34481    68497.464    68497.464   -877.63446   -877.63446 
   28000   -11616.423   -11616.423   -11757.397   -11757.397    272.72479    272.72479    68507.878    68507.878   -1000.2409   -1000.2409 
Loop time of 42.6891 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.024 ns/day, 11.858 hours/ns, 23.425 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.181     | 42.181     | 42.181     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20701    | 0.20701    | 0.20701    |   0.0 |  0.48
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.25855    | 0.25855    | 0.25855    |   0.0 |  0.61
Other   |            | 0.04298    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27767e+06 ave 1.27767e+06 max 1.27767e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277668
Ave neighs/atom = 319.417
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.511462349621, Press = 1.4266937677421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -11616.423   -11616.423   -11757.397   -11757.397    272.72479    272.72479    68507.878    68507.878   -1000.2409   -1000.2409 
   29000    -11620.15    -11620.15   -11762.031   -11762.031    274.47755    274.47755     68381.28     68381.28    622.61944    622.61944 
Loop time of 64.6034 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.337 ns/day, 17.945 hours/ns, 15.479 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.024     | 64.024     | 64.024     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18782    | 0.18782    | 0.18782    |   0.0 |  0.29
Output  | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 |   0.0 |  0.00
Modify  | 0.368      | 0.368      | 0.368      |   0.0 |  0.57
Other   |            | 0.02322    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27759e+06 ave 1.27759e+06 max 1.27759e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277586
Ave neighs/atom = 319.397
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.39761630009, Press = 2.44506214562261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -11620.15    -11620.15   -11762.031   -11762.031    274.47755    274.47755     68381.28     68381.28    622.61944    622.61944 
   30000   -11613.962   -11613.962   -11755.388   -11755.388    273.59929    273.59929    68412.123    68412.123    522.40366    522.40366 
Loop time of 69.0759 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.251 ns/day, 19.188 hours/ns, 14.477 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.047     | 68.047     | 68.047     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14841    | 0.14841    | 0.14841    |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.74669    | 0.74669    | 0.74669    |   0.0 |  1.08
Other   |            | 0.1336     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27848e+06 ave 1.27848e+06 max 1.27848e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278478
Ave neighs/atom = 319.62
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.361341756113, Press = 0.602632638261127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -11613.962   -11613.962   -11755.388   -11755.388    273.59929    273.59929    68412.123    68412.123    522.40366    522.40366 
   31000   -11621.509   -11621.509   -11760.402   -11760.402    268.69786    268.69786    68398.329    68398.329    385.76969    385.76969 
Loop time of 71.3233 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.211 ns/day, 19.812 hours/ns, 14.021 timesteps/s
30.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.352     | 70.352     | 70.352     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19812    | 0.19812    | 0.19812    |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.68011    | 0.68011    | 0.68011    |   0.0 |  0.95
Other   |            | 0.09341    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27791e+06 ave 1.27791e+06 max 1.27791e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277912
Ave neighs/atom = 319.478
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.300938151658, Press = 0.313297430121619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -11621.509   -11621.509   -11760.402   -11760.402    268.69786    268.69786    68398.329    68398.329    385.76969    385.76969 
   32000   -11616.967   -11616.967   -11757.401   -11757.401    271.67889    271.67889    68457.222    68457.222   -270.18363   -270.18363 
Loop time of 78.4442 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.101 ns/day, 21.790 hours/ns, 12.748 timesteps/s
27.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.683     | 77.683     | 77.683     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26834    | 0.26834    | 0.26834    |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4201     | 0.4201     | 0.4201     |   0.0 |  0.54
Other   |            | 0.07297    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2782e+06 ave 1.2782e+06 max 1.2782e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278196
Ave neighs/atom = 319.549
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
68442.1332923617

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0