# 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 3.491938583552837*${_u_distance}
variable latticeconst_converted equal 3.491938583552837*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.49193858355284
Lattice spacing in x,y,z = 3.49194 3.49194 3.49194
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (34.9194 34.9194 34.9194)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000501871 secs

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

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Ni__MO_108408461881_001
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 42579.4247792531    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 42579.4247792531/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 42579.4247792531/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 42579.4247792531/(1*1*${_u_distance})
variable      V0_metal equal 42579.4247792531/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 42579.4247792531*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 42579.4247792531 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85342
  ghost atom cutoff = 6.85342
  binsize = 3.42671, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85342
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -17642.68    -17642.68   -17773.536   -17773.536       253.15       253.15    42579.425    42579.425    3282.4986    3282.4986 
    1000   -17501.662   -17501.662   -17635.535   -17635.535    258.98606    258.98606    43115.036    43115.036   -2026.6219   -2026.6219 
Loop time of 70.9792 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.217 ns/day, 19.716 hours/ns, 14.089 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.336     | 70.336     | 70.336     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098632   | 0.098632   | 0.098632   |   0.0 |  0.14
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.48491    | 0.48491    | 0.48491    |   0.0 |  0.68
Other   |            | 0.06004    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17501.662   -17501.662   -17635.535   -17635.535    258.98606    258.98606    43115.036    43115.036   -2026.6219   -2026.6219 
    2000   -17512.415   -17512.415   -17639.959   -17639.959    246.74224    246.74224    43041.259    43041.259    366.39199    366.39199 
Loop time of 75.0759 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.151 ns/day, 20.854 hours/ns, 13.320 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    | 74.468     | 74.468     | 74.468     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078998   | 0.078998   | 0.078998   |   0.0 |  0.11
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.44862    | 0.44862    | 0.44862    |   0.0 |  0.60
Other   |            | 0.07978    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 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:  536540 ave 536540 max 536540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536540
Ave neighs/atom = 134.135
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17512.415   -17512.415   -17639.959   -17639.959    246.74224    246.74224    43041.259    43041.259    366.39199    366.39199 
    3000   -17509.794   -17509.794   -17643.279   -17643.279    258.23422    258.23422    43041.832    43041.832    80.014542    80.014542 
Loop time of 75.8448 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.139 ns/day, 21.068 hours/ns, 13.185 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.149     | 75.149     | 75.149     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18       | 0.18       | 0.18       |   0.0 |  0.24
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.45577    | 0.45577    | 0.45577    |   0.0 |  0.60
Other   |            | 0.05984    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  536540 ave 536540 max 536540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536540
Ave neighs/atom = 134.135
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17509.794   -17509.794   -17643.279   -17643.279    258.23422    258.23422    43041.832    43041.832    80.014542    80.014542 
    4000   -17507.385   -17507.385   -17639.713   -17639.713    255.99884    255.99884    43081.475    43081.475   -1221.9921   -1221.9921 
Loop time of 70.8813 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.219 ns/day, 19.689 hours/ns, 14.108 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.487     | 70.487     | 70.487     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079263   | 0.079263   | 0.079263   |   0.0 |  0.11
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.29525    | 0.29525    | 0.29525    |   0.0 |  0.42
Other   |            | 0.01956    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  536548 ave 536548 max 536548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536548
Ave neighs/atom = 134.137
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17507.385   -17507.385   -17639.713   -17639.713    255.99884    255.99884    43081.475    43081.475   -1221.9921   -1221.9921 
    5000   -17510.477   -17510.477   -17642.754   -17642.754    255.89922    255.89922    43025.091    43025.091    779.37231    779.37231 
Loop time of 73.7995 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.171 ns/day, 20.500 hours/ns, 13.550 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    | 73.325     | 73.325     | 73.325     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079296   | 0.079296   | 0.079296   |   0.0 |  0.11
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3757     | 0.3757     | 0.3757     |   0.0 |  0.51
Other   |            | 0.01964    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  536560 ave 536560 max 536560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536560
Ave neighs/atom = 134.14
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.572196610732, Press = -523.034534689357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17510.477   -17510.477   -17642.754   -17642.754    255.89922    255.89922    43025.091    43025.091    779.37231    779.37231 
    6000    -17507.05    -17507.05   -17637.329   -17637.329    252.03279    252.03279    43059.756    43059.756   -5.8635489   -5.8635489 
Loop time of 83.0845 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.040 ns/day, 23.079 hours/ns, 12.036 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.467     | 82.467     | 82.467     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079002   | 0.079002   | 0.079002   |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47883    | 0.47883    | 0.47883    |   0.0 |  0.58
Other   |            | 0.05976    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  536558 ave 536558 max 536558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536558
Ave neighs/atom = 134.139
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.794466676546, Press = 18.1962622555952
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17507.05    -17507.05   -17637.329   -17637.329    252.03279    252.03279    43059.756    43059.756   -5.8635489   -5.8635489 
    7000   -17512.211   -17512.211    -17641.45    -17641.45    250.02135    250.02135    43073.857    43073.857   -1152.1325   -1152.1325 
Loop time of 83.2783 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.037 ns/day, 23.133 hours/ns, 12.008 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.701     | 82.701     | 82.701     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098516   | 0.098516   | 0.098516   |   0.0 |  0.12
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.45939    | 0.45939    | 0.45939    |   0.0 |  0.55
Other   |            | 0.01935    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  536576 ave 536576 max 536576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536576
Ave neighs/atom = 134.144
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.043921448605, Press = -42.4297232691278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17512.211   -17512.211    -17641.45    -17641.45    250.02135    250.02135    43073.857    43073.857   -1152.1325   -1152.1325 
    8000   -17510.002   -17510.002   -17641.178   -17641.178    253.76864    253.76864     43010.77     43010.77     1555.534     1555.534 
Loop time of 83.1299 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.039 ns/day, 23.092 hours/ns, 12.029 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.631     | 82.631     | 82.631     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10033    | 0.10033    | 0.10033    |   0.0 |  0.12
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37912    | 0.37912    | 0.37912    |   0.0 |  0.46
Other   |            | 0.01956    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 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:  536502 ave 536502 max 536502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536502
Ave neighs/atom = 134.125
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 = 253.225190100401, Press = -6.60689191551271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17510.002   -17510.002   -17641.178   -17641.178    253.76864    253.76864     43010.77     43010.77     1555.534     1555.534 
    9000   -17506.682   -17506.682   -17637.979   -17637.979    254.00203    254.00203    43080.909    43080.909   -986.13484   -986.13484 
Loop time of 83.4727 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.035 ns/day, 23.187 hours/ns, 11.980 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.995     | 82.995     | 82.995     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078969   | 0.078969   | 0.078969   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35938    | 0.35938    | 0.35938    |   0.0 |  0.43
Other   |            | 0.03982    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 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:  536558 ave 536558 max 536558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536558
Ave neighs/atom = 134.139
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.390234320103, Press = -5.97630136089465
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17506.682   -17506.682   -17637.979   -17637.979    254.00203    254.00203    43080.909    43080.909   -986.13484   -986.13484 
   10000   -17511.143   -17511.143   -17641.495   -17641.495    252.17585    252.17585    43036.834    43036.834    399.88918    399.88918 
Loop time of 83.1094 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.040 ns/day, 23.086 hours/ns, 12.032 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.49      | 82.49      | 82.49      |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079034   | 0.079034   | 0.079034   |   0.0 |  0.10
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.5003     | 0.5003     | 0.5003     |   0.0 |  0.60
Other   |            | 0.03967    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  536564 ave 536564 max 536564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536564
Ave neighs/atom = 134.141
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.390575305467, Press = -8.70645785750577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17511.143   -17511.143   -17641.495   -17641.495    252.17585    252.17585    43036.834    43036.834    399.88918    399.88918 
   11000   -17507.103   -17507.103   -17637.977   -17637.977    253.18534    253.18534    43037.777    43037.777     778.5571     778.5571 
Loop time of 81.013 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.066 ns/day, 22.504 hours/ns, 12.344 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.162     | 80.162     | 80.162     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23955    | 0.23955    | 0.23955    |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.57192    | 0.57192    | 0.57192    |   0.0 |  0.71
Other   |            | 0.03984    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  536482 ave 536482 max 536482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536482
Ave neighs/atom = 134.12
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.351938415593, Press = -3.4352288007286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17507.103   -17507.103   -17637.977   -17637.977    253.18534    253.18534    43037.777    43037.777     778.5571     778.5571 
   12000     -17509.2     -17509.2   -17639.334   -17639.334    251.75181    251.75181    43125.209    43125.209   -3016.2026   -3016.2026 
Loop time of 82.3977 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.049 ns/day, 22.888 hours/ns, 12.136 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.802     | 81.802     | 81.802     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23954    | 0.23954    | 0.23954    |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33675    | 0.33675    | 0.33675    |   0.0 |  0.41
Other   |            | 0.0196     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  536560 ave 536560 max 536560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536560
Ave neighs/atom = 134.14
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.55537742813, Press = -9.46974249786468
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000     -17509.2     -17509.2   -17639.334   -17639.334    251.75181    251.75181    43125.209    43125.209   -3016.2026   -3016.2026 
   13000    -17509.64    -17509.64   -17641.277   -17641.277    254.65971    254.65971     42987.97     42987.97    2512.1949    2512.1949 
Loop time of 79.4965 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.087 ns/day, 22.082 hours/ns, 12.579 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.942     | 78.942     | 78.942     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13934    | 0.13934    | 0.13934    |   0.0 |  0.18
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37513    | 0.37513    | 0.37513    |   0.0 |  0.47
Other   |            | 0.03973    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  536498 ave 536498 max 536498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536498
Ave neighs/atom = 134.125
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 = 253.441786505944, Press = -5.79151364132201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -17509.64    -17509.64   -17641.277   -17641.277    254.65971    254.65971     42987.97     42987.97    2512.1949    2512.1949 
   14000   -17509.524   -17509.524   -17641.991   -17641.991    256.26567    256.26567    43073.354    43073.354   -1129.4594   -1129.4594 
Loop time of 81.3321 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.062 ns/day, 22.592 hours/ns, 12.295 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.76      | 80.76      | 80.76      |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079219   | 0.079219   | 0.079219   |   0.0 |  0.10
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.45325    | 0.45325    | 0.45325    |   0.0 |  0.56
Other   |            | 0.03955    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  536496 ave 536496 max 536496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536496
Ave neighs/atom = 134.124
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.31719173466, Press = -0.329463985979512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17509.524   -17509.524   -17641.991   -17641.991    256.26567    256.26567    43073.354    43073.354   -1129.4594   -1129.4594 
   15000   -17506.735   -17506.735   -17636.936   -17636.936    251.88282    251.88282    43056.081    43056.081     156.2049     156.2049 
Loop time of 75.841 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.139 ns/day, 21.067 hours/ns, 13.185 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.173     | 75.173     | 75.173     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18944    | 0.18944    | 0.18944    |   0.0 |  0.25
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.43923    | 0.43923    | 0.43923    |   0.0 |  0.58
Other   |            | 0.0396     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  536550 ave 536550 max 536550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536550
Ave neighs/atom = 134.137
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.180835317185, Press = -6.32666668703614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17506.735   -17506.735   -17636.936   -17636.936    251.88282    251.88282    43056.081    43056.081     156.2049     156.2049 
   16000   -17514.241   -17514.241   -17643.226   -17643.226    249.53099    249.53099    43014.529    43014.529     1048.279     1048.279 
Loop time of 77.4155 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.116 ns/day, 21.504 hours/ns, 12.917 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.897     | 76.897     | 76.897     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14913    | 0.14913    | 0.14913    |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32999    | 0.32999    | 0.32999    |   0.0 |  0.43
Other   |            | 0.03979    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  536550 ave 536550 max 536550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536550
Ave neighs/atom = 134.137
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
43051.0957423796

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0