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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.153576523065567*${_u_distance}
variable latticeconst_converted equal 3.153576523065567*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.15357652306557
Lattice spacing in x,y,z = 3.15358 3.15358 3.15358
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.5358 31.5358 31.5358)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.030309 secs

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

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_W__MO_646516726498_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979)
pair_coeff    * * W
mass          1 ${mass_converted}
mass          1 183.84

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

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31362.4600759414 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.0478
  ghost atom cutoff = 12.0478
  binsize = 6.0239, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.0478
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -17571.87    -17571.87   -17647.617   -17647.617       293.15       293.15     31362.46     31362.46    2579.8014    2579.8014 
    1000   -17494.931   -17494.931   -17573.139   -17573.139    302.67018    302.67018      31461.4      31461.4    2061.3527    2061.3527 
Loop time of 28.3398 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.049 ns/day, 7.872 hours/ns, 35.286 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.095     | 28.095     | 28.095     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090146   | 0.090146   | 0.090146   |   0.0 |  0.32
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.14039    | 0.14039    | 0.14039    |   0.0 |  0.50
Other   |            | 0.01383    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  916000 ave 916000 max 916000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916000
Ave neighs/atom = 458
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17494.931   -17494.931   -17573.139   -17573.139    302.67018    302.67018      31461.4      31461.4    2061.3527    2061.3527 
    2000   -17496.351   -17496.351   -17571.658   -17571.658    291.44792    291.44792    31496.643    31496.643   -1674.5435   -1674.5435 
Loop time of 28.7247 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.008 ns/day, 7.979 hours/ns, 34.813 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.479     | 28.479     | 28.479     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13012    | 0.13012    | 0.13012    |   0.0 |  0.45
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.10121    | 0.10121    | 0.10121    |   0.0 |  0.35
Other   |            | 0.01389    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  946318 ave 946318 max 946318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946318
Ave neighs/atom = 473.159
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) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17496.351   -17496.351   -17571.658   -17571.658    291.44792    291.44792    31496.643    31496.643   -1674.5435   -1674.5435 
    3000   -17497.534   -17497.534   -17573.199   -17573.199    292.83361    292.83361    31490.816    31490.816   -1194.7512   -1194.7512 
Loop time of 31.4634 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.746 ns/day, 8.740 hours/ns, 31.783 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.292     | 31.292     | 31.292     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070226   | 0.070226   | 0.070226   |   0.0 |  0.22
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.087114   | 0.087114   | 0.087114   |   0.0 |  0.28
Other   |            | 0.014      |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  939920 ave 939920 max 939920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939920
Ave neighs/atom = 469.96
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17497.534   -17497.534   -17573.199   -17573.199    292.83361    292.83361    31490.816    31490.816   -1194.7512   -1194.7512 
    4000   -17493.587   -17493.587   -17570.475   -17570.475    297.56502    297.56502     31503.14     31503.14   -2178.1943   -2178.1943 
Loop time of 29.0859 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.971 ns/day, 8.079 hours/ns, 34.381 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.9       | 28.9       | 28.9       |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069842   | 0.069842   | 0.069842   |   0.0 |  0.24
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.10199    | 0.10199    | 0.10199    |   0.0 |  0.35
Other   |            | 0.01383    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  941324 ave 941324 max 941324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941324
Ave neighs/atom = 470.662
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) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17493.587   -17493.587   -17570.475   -17570.475    297.56502    297.56502     31503.14     31503.14   -2178.1943   -2178.1943 
    5000   -17497.728   -17497.728   -17572.903   -17572.903    290.93143    290.93143    31476.028    31476.028    367.65336    367.65336 
Loop time of 28.6656 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.014 ns/day, 7.963 hours/ns, 34.885 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.44      | 28.44      | 28.44      |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07004    | 0.07004    | 0.07004    |   0.0 |  0.24
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.12151    | 0.12151    | 0.12151    |   0.0 |  0.42
Other   |            | 0.03408    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  939858 ave 939858 max 939858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939858
Ave neighs/atom = 469.929
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 = 289.137687231959, Press = 84.3190449968532
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17497.728   -17497.728   -17572.903   -17572.903    290.93143    290.93143    31476.028    31476.028    367.65336    367.65336 
    6000   -17495.697   -17495.697   -17569.887   -17569.887    287.12256    287.12256     31442.78     31442.78    4211.2356    4211.2356 
Loop time of 29.908 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.889 ns/day, 8.308 hours/ns, 33.436 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.682     | 29.682     | 29.682     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050443   | 0.050443   | 0.050443   |   0.0 |  0.17
Output  | 0.026084   | 0.026084   | 0.026084   |   0.0 |  0.09
Modify  | 0.13543    | 0.13543    | 0.13543    |   0.0 |  0.45
Other   |            | 0.0142     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  942664 ave 942664 max 942664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942664
Ave neighs/atom = 471.332
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 = 293.924394439867, Press = -2.41113913894052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17495.697   -17495.697   -17569.887   -17569.887    287.12256    287.12256     31442.78     31442.78    4211.2356    4211.2356 
    7000   -17496.052   -17496.052   -17569.402   -17569.402    283.87136    283.87136    31456.039    31456.039    2851.6571    2851.6571 
Loop time of 28.7361 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.007 ns/day, 7.982 hours/ns, 34.799 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.44      | 28.44      | 28.44      |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11853    | 0.11853    | 0.11853    |   0.0 |  0.41
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.14337    | 0.14337    | 0.14337    |   0.0 |  0.50
Other   |            | 0.03397    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  945640 ave 945640 max 945640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945640
Ave neighs/atom = 472.82
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 = 292.35344477326, Press = -22.4637386941953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17496.052   -17496.052   -17569.402   -17569.402    283.87136    283.87136    31456.039    31456.039    2851.6571    2851.6571 
    8000   -17498.536   -17498.536   -17572.328   -17572.328     285.5862     285.5862    31468.154    31468.154     1178.045     1178.045 
Loop time of 36.4415 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.371 ns/day, 10.123 hours/ns, 27.441 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.119     | 36.119     | 36.119     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083873   | 0.083873   | 0.083873   |   0.0 |  0.23
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22434    | 0.22434    | 0.22434    |   0.0 |  0.62
Other   |            | 0.01382    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  944356 ave 944356 max 944356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944356
Ave neighs/atom = 472.178
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 = 292.366833509987, Press = -28.5958332771633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17498.536   -17498.536   -17572.328   -17572.328     285.5862     285.5862    31468.154    31468.154     1178.045     1178.045 
    9000   -17494.363   -17494.363   -17570.319   -17570.319    293.95842    293.95842    31491.854    31491.854    -917.4396    -917.4396 
Loop time of 35.15 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.458 ns/day, 9.764 hours/ns, 28.449 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.917     | 34.917     | 34.917     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11107    | 0.11107    | 0.11107    |   0.0 |  0.32
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10806    | 0.10806    | 0.10806    |   0.0 |  0.31
Other   |            | 0.01408    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  941614 ave 941614 max 941614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941614
Ave neighs/atom = 470.807
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 = 292.118023703912, Press = -25.4487336101989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17494.363   -17494.363   -17570.319   -17570.319    293.95842    293.95842    31491.854    31491.854    -917.4396    -917.4396 
   10000   -17494.604   -17494.604   -17571.236   -17571.236    296.57167    296.57167    31513.693    31513.693   -3389.8829   -3389.8829 
Loop time of 34.6174 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.496 ns/day, 9.616 hours/ns, 28.887 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.359     | 34.359     | 34.359     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069723   | 0.069723   | 0.069723   |   0.0 |  0.20
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1548     | 0.1548     | 0.1548     |   0.0 |  0.45
Other   |            | 0.03413    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  941810 ave 941810 max 941810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941810
Ave neighs/atom = 470.905
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 = 292.413932340232, Press = -14.6882427633844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17494.604   -17494.604   -17571.236   -17571.236    296.57167    296.57167    31513.693    31513.693   -3389.8829   -3389.8829 
   11000   -17493.548   -17493.548   -17569.615   -17569.615    294.38437    294.38437    31522.405    31522.405   -4088.5833   -4088.5833 
Loop time of 36.3916 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.374 ns/day, 10.109 hours/ns, 27.479 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.183     | 36.183     | 36.183     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070029   | 0.070029   | 0.070029   |   0.0 |  0.19
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.12435    | 0.12435    | 0.12435    |   0.0 |  0.34
Other   |            | 0.01402    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  937386 ave 937386 max 937386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 937386
Ave neighs/atom = 468.693
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 = 292.558369430008, Press = -0.620220658714823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17493.548   -17493.548   -17569.615   -17569.615    294.38437    294.38437    31522.405    31522.405   -4088.5833   -4088.5833 
   12000   -17498.155   -17498.155   -17574.591   -17574.591    295.81794    295.81794    31480.374    31480.374   -308.95042   -308.95042 
Loop time of 32.41 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.666 ns/day, 9.003 hours/ns, 30.855 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.122     | 32.122     | 32.122     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089465   | 0.089465   | 0.089465   |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.1648     | 0.1648     | 0.1648     |   0.0 |  0.51
Other   |            | 0.03379    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  939124 ave 939124 max 939124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939124
Ave neighs/atom = 469.562
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 = 292.928082834983, Press = 1.6178900262409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17498.155   -17498.155   -17574.591   -17574.591    295.81794    295.81794    31480.374    31480.374   -308.95042   -308.95042 
   13000   -17494.313   -17494.313   -17571.335   -17571.335    298.08212    298.08212     31468.01     31468.01    1482.4459    1482.4459 
Loop time of 35.2013 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.454 ns/day, 9.778 hours/ns, 28.408 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.953     | 34.953     | 34.953     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070104   | 0.070104   | 0.070104   |   0.0 |  0.20
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.16461    | 0.16461    | 0.16461    |   0.0 |  0.47
Other   |            | 0.01393    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  939230 ave 939230 max 939230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939230
Ave neighs/atom = 469.615
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 = 292.932268483607, Press = -3.87317804667594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17494.313   -17494.313   -17571.335   -17571.335    298.08212    298.08212     31468.01     31468.01    1482.4459    1482.4459 
   14000   -17496.826   -17496.826   -17570.366   -17570.366    284.60835    284.60835    31463.006    31463.006    1974.6387    1974.6387 
Loop time of 35.2055 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.454 ns/day, 9.779 hours/ns, 28.405 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.798     | 34.798     | 34.798     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15002    | 0.15002    | 0.15002    |   0.0 |  0.43
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.22344    | 0.22344    | 0.22344    |   0.0 |  0.63
Other   |            | 0.03379    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  942356 ave 942356 max 942356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942356
Ave neighs/atom = 471.178
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 = 293.292711182516, Press = -6.55897476130288
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17496.826   -17496.826   -17570.366   -17570.366    284.60835    284.60835    31463.006    31463.006    1974.6387    1974.6387 
   15000    -17494.62    -17494.62   -17570.308   -17570.308    292.92241    292.92241    31469.492    31469.492    1415.0219    1415.0219 
Loop time of 34.262 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.522 ns/day, 9.517 hours/ns, 29.187 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.074     | 34.074     | 34.074     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069919   | 0.069919   | 0.069919   |   0.0 |  0.20
Output  | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 |   0.0 |  0.00
Modify  | 0.10411    | 0.10411    | 0.10411    |   0.0 |  0.30
Other   |            | 0.01381    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  939540 ave 939540 max 939540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939540
Ave neighs/atom = 469.77
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 = 293.346557748768, Press = -9.92219544610022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -17494.62    -17494.62   -17570.308   -17570.308    292.92241    292.92241    31469.492    31469.492    1415.0219    1415.0219 
   16000   -17501.346   -17501.346   -17576.125   -17576.125    289.40369    289.40369    31479.309    31479.309   -494.00823   -494.00823 
Loop time of 35.5195 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.432 ns/day, 9.867 hours/ns, 28.154 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.271     | 35.271     | 35.271     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089967   | 0.089967   | 0.089967   |   0.0 |  0.25
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12452    | 0.12452    | 0.12452    |   0.0 |  0.35
Other   |            | 0.03382    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  943386 ave 943386 max 943386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943386
Ave neighs/atom = 471.693
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 = 293.088694112063, Press = -10.5860758572725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17501.346   -17501.346   -17576.125   -17576.125    289.40369    289.40369    31479.309    31479.309   -494.00823   -494.00823 
   17000   -17494.748   -17494.748   -17571.564   -17571.564    297.28548    297.28548    31525.628    31525.628   -4578.5319   -4578.5319 
Loop time of 36.4211 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.372 ns/day, 10.117 hours/ns, 27.457 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.033     | 36.033     | 36.033     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21016    | 0.21016    | 0.21016    |   0.0 |  0.58
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14441    | 0.14441    | 0.14441    |   0.0 |  0.40
Other   |            | 0.03377    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  938250 ave 938250 max 938250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 938250
Ave neighs/atom = 469.125
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 = 293.016476998432, Press = -9.35242750429692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17494.748   -17494.748   -17571.564   -17571.564    297.28548    297.28548    31525.628    31525.628   -4578.5319   -4578.5319 
   18000    -17491.52    -17491.52   -17567.053   -17567.053    292.32071    292.32071    31505.937    31505.937   -2032.6476   -2032.6476 
Loop time of 29.7409 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.905 ns/day, 8.261 hours/ns, 33.624 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.514     | 29.514     | 29.514     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050989   | 0.050989   | 0.050989   |   0.0 |  0.17
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.16156    | 0.16156    | 0.16156    |   0.0 |  0.54
Other   |            | 0.01479    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  939688 ave 939688 max 939688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939688
Ave neighs/atom = 469.844
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 = 293.052264686654, Press = -3.10127581395189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -17491.52    -17491.52   -17567.053   -17567.053    292.32071    292.32071    31505.937    31505.937   -2032.6476   -2032.6476 
   19000   -17497.908   -17497.908   -17572.448   -17572.448    288.47644    288.47644    31477.996    31477.996    196.30783    196.30783 
Loop time of 33.6382 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.569 ns/day, 9.344 hours/ns, 29.728 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.349     | 33.349     | 33.349     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09       | 0.09       | 0.09       |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.18484    | 0.18484    | 0.18484    |   0.0 |  0.55
Other   |            | 0.01384    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  938944 ave 938944 max 938944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 938944
Ave neighs/atom = 469.472
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 = 293.174568307477, Press = -2.12856212047594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17497.908   -17497.908   -17572.448   -17572.448    288.47644    288.47644    31477.996    31477.996    196.30783    196.30783 
   20000   -17498.328   -17498.328    -17573.38    -17573.38    290.45824    290.45824    31456.418    31456.418    2374.1572    2374.1572 
Loop time of 30.8239 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.803 ns/day, 8.562 hours/ns, 32.442 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.635     | 30.635     | 30.635     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070203   | 0.070203   | 0.070203   |   0.0 |  0.23
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10513    | 0.10513    | 0.10513    |   0.0 |  0.34
Other   |            | 0.01387    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  942224 ave 942224 max 942224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942224
Ave neighs/atom = 471.112
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 = 293.080207554422, Press = -1.87406249580911
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17498.328   -17498.328    -17573.38    -17573.38    290.45824    290.45824    31456.418    31456.418    2374.1572    2374.1572 
   21000   -17497.161   -17497.161   -17574.247   -17574.247    298.33015    298.33015    31439.291    31439.291     4084.917     4084.917 
Loop time of 33.6128 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.570 ns/day, 9.337 hours/ns, 29.751 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.425     | 33.425     | 33.425     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090062   | 0.090062   | 0.090062   |   0.0 |  0.27
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.084072   | 0.084072   | 0.084072   |   0.0 |  0.25
Other   |            | 0.01387    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  941850 ave 941850 max 941850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941850
Ave neighs/atom = 470.925
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 = 293.094216513376, Press = -3.95003573744777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17497.161   -17497.161   -17574.247   -17574.247    298.33015    298.33015    31439.291    31439.291     4084.917     4084.917 
   22000   -17492.684   -17492.684   -17568.993   -17568.993    295.32254    295.32254    31478.815    31478.815    507.13323    507.13323 
Loop time of 30.8279 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.803 ns/day, 8.563 hours/ns, 32.438 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.48      | 30.48      | 30.48      |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1098     | 0.1098     | 0.1098     |   0.0 |  0.36
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.22441    | 0.22441    | 0.22441    |   0.0 |  0.73
Other   |            | 0.01392    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  942196 ave 942196 max 942196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942196
Ave neighs/atom = 471.098
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 = 293.20965332396, Press = -7.09639622095334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17492.684   -17492.684   -17568.993   -17568.993    295.32254    295.32254    31478.815    31478.815    507.13323    507.13323 
   23000   -17495.298   -17495.298   -17572.479   -17572.479    298.70031    298.70031    31486.929    31486.929   -668.22196   -668.22196 
Loop time of 33.6225 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.570 ns/day, 9.340 hours/ns, 29.742 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.414     | 33.414     | 33.414     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06978    | 0.06978    | 0.06978    |   0.0 |  0.21
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.10428    | 0.10428    | 0.10428    |   0.0 |  0.31
Other   |            | 0.03391    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  940256 ave 940256 max 940256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940256
Ave neighs/atom = 470.128
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 = 293.266677813513, Press = -4.00679560681718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17495.298   -17495.298   -17572.479   -17572.479    298.70031    298.70031    31486.929    31486.929   -668.22196   -668.22196 
   24000   -17495.884   -17495.884   -17569.131   -17569.131    283.47401    283.47401    31491.357    31491.357    -846.8996    -846.8996 
Loop time of 31.6545 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.729 ns/day, 8.793 hours/ns, 31.591 timesteps/s
59.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.506     | 31.506     | 31.506     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049912   | 0.049912   | 0.049912   |   0.0 |  0.16
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.084694   | 0.084694   | 0.084694   |   0.0 |  0.27
Other   |            | 0.01373    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  939260 ave 939260 max 939260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939260
Ave neighs/atom = 469.63
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 = 293.355615683418, Press = -2.52714927349073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17495.884   -17495.884   -17569.131   -17569.131    283.47401    283.47401    31491.357    31491.357    -846.8996    -846.8996 
   25000   -17495.352   -17495.352   -17571.184   -17571.184    293.47912    293.47912    31488.228    31488.228   -736.91258   -736.91258 
Loop time of 29.4085 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.938 ns/day, 8.169 hours/ns, 34.004 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.241     | 29.241     | 29.241     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069333   | 0.069333   | 0.069333   |   0.0 |  0.24
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.084356   | 0.084356   | 0.084356   |   0.0 |  0.29
Other   |            | 0.01412    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  942094 ave 942094 max 942094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942094
Ave neighs/atom = 471.047
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.35640464379, Press = -1.18101245219496
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17495.352   -17495.352   -17571.184   -17571.184    293.47912    293.47912    31488.228    31488.228   -736.91258   -736.91258 
   26000   -17497.132   -17497.132   -17571.919   -17571.919    289.43258    289.43258    31467.669    31467.669    1338.8871    1338.8871 
Loop time of 28.5303 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.028 ns/day, 7.925 hours/ns, 35.050 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.362     | 28.362     | 28.362     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049705   | 0.049705   | 0.049705   |   0.0 |  0.17
Output  | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 |   0.0 |  0.00
Modify  | 0.084486   | 0.084486   | 0.084486   |   0.0 |  0.30
Other   |            | 0.03411    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  938082 ave 938082 max 938082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 938082
Ave neighs/atom = 469.041
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
31481.1763544644

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0