# 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 3.5222107768058777*${_u_distance}
variable latticeconst_converted equal 3.5222107768058777*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52221077680588
Lattice spacing in x,y,z = 3.52221 3.52221 3.52221
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2221 35.2221 35.2221)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000469923 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 SNAP_LiHuChen_2018_NiMo__MO_468686727341_000
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 43696.4368499719    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43696.4368499719/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43696.4368499719/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43696.4368499719/(1*1*${_u_distance})
variable      V0_metal equal 43696.4368499719/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43696.4368499719*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43696.4368499719 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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22982.443   -22982.443   -23123.637   -23123.637       273.15       273.15    43696.437    43696.437    3451.3463    3451.3463 
    1000   -22828.559   -22828.559   -22967.514   -22967.514    268.81692    268.81692    44194.603    44194.603   -912.71378   -912.71378 
Loop time of 1602.02 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 445.006 hours/ns, 0.624 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1601.7     | 1601.7     | 1601.7     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049005   | 0.049005   | 0.049005   |   0.0 |  0.00
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.192      | 0.192      | 0.192      |   0.0 |  0.01
Other   |            | 0.03869    |            |       |  0.00

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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22828.559   -22828.559   -22967.514   -22967.514    268.81692    268.81692    44194.603    44194.603   -912.71378   -912.71378 
    2000   -22839.415   -22839.415   -22974.553   -22974.553     261.4337     261.4337    44146.195    44146.195    308.10743    308.10743 
Loop time of 1591.05 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 441.959 hours/ns, 0.629 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1590.7     | 1590.7     | 1590.7     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057665   | 0.057665   | 0.057665   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.27169    | 0.27169    | 0.27169    |   0.0 |  0.02
Other   |            | 0.03856    |            |       |  0.00

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:  425944 ave 425944 max 425944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425944
Ave neighs/atom = 106.486
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22839.415   -22839.415   -22974.553   -22974.553     261.4337     261.4337    44146.195    44146.195    308.10743    308.10743 
    3000   -22835.556   -22835.556    -22981.46    -22981.46    282.26062    282.26062    44139.216    44139.216    38.280987    38.280987 
Loop time of 1583.22 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.055 ns/day, 439.784 hours/ns, 0.632 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1582.8     | 1582.8     | 1582.8     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057623   | 0.057623   | 0.057623   |   0.0 |  0.00
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.34459    | 0.34459    | 0.34459    |   0.0 |  0.02
Other   |            | 0.01849    |            |       |  0.00

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:  427928 ave 427928 max 427928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427928
Ave neighs/atom = 106.982
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22835.556   -22835.556    -22981.46    -22981.46    282.26062    282.26062    44139.216    44139.216    38.280987    38.280987 
    4000   -22836.402   -22836.402   -22984.479   -22984.479    286.46495    286.46495    44153.382    44153.382   -789.74399   -789.74399 
Loop time of 1594.4 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 442.888 hours/ns, 0.627 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1593.9     | 1593.9     | 1593.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057637   | 0.057637   | 0.057637   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.38096    | 0.38096    | 0.38096    |   0.0 |  0.02
Other   |            | 0.0386     |            |       |  0.00

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:  428082 ave 428082 max 428082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428082
Ave neighs/atom = 107.02
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22836.402   -22836.402   -22984.479   -22984.479    286.46495    286.46495    44153.382    44153.382   -789.74399   -789.74399 
    5000   -22838.029   -22838.029   -22975.233   -22975.233    265.43017    265.43017    44180.597    44180.597   -1199.5486   -1199.5486 
Loop time of 1587.58 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 440.995 hours/ns, 0.630 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1587.3     | 1587.3     | 1587.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037647   | 0.037647   | 0.037647   |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.19051    | 0.19051    | 0.19051    |   0.0 |  0.01
Other   |            | 0.01843    |            |       |  0.00

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:  427400 ave 427400 max 427400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427400
Ave neighs/atom = 106.85
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 = 271.432505220884, Press = 465.641366530589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22838.029   -22838.029   -22975.233   -22975.233    265.43017    265.43017    44180.597    44180.597   -1199.5486   -1199.5486 
    6000    -22834.58    -22834.58   -22981.557   -22981.557    284.33656    284.33656    44134.975    44134.975    287.25794    287.25794 
Loop time of 1588.64 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 441.289 hours/ns, 0.629 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1588.3     | 1588.3     | 1588.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057266   | 0.057266   | 0.057266   |   0.0 |  0.00
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.23425    | 0.23425    | 0.23425    |   0.0 |  0.01
Other   |            | 0.01829    |            |       |  0.00

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:  426456 ave 426456 max 426456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426456
Ave neighs/atom = 106.614
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 = 272.714250014879, Press = -9.37744097883659
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -22834.58    -22834.58   -22981.557   -22981.557    284.33656    284.33656    44134.975    44134.975    287.25794    287.25794 
    7000   -22838.301   -22838.301   -22980.742   -22980.742    275.56299    275.56299    44117.605    44117.605    1006.9281    1006.9281 
Loop time of 1580.77 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.055 ns/day, 439.104 hours/ns, 0.633 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1580.5     | 1580.5     | 1580.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057624   | 0.057624   | 0.057624   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2356     | 0.2356     | 0.2356     |   0.0 |  0.01
Other   |            | 0.01858    |            |       |  0.00

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:  428438 ave 428438 max 428438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428438
Ave neighs/atom = 107.109
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 = 273.024390865121, Press = 46.8553651295936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22838.301   -22838.301   -22980.742   -22980.742    275.56299    275.56299    44117.605    44117.605    1006.9281    1006.9281 
    8000   -22836.379   -22836.379   -22973.342   -22973.342    264.96541    264.96541    44197.587    44197.587   -1741.7775   -1741.7775 
Loop time of 1555.2 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.056 ns/day, 431.999 hours/ns, 0.643 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1554.8     | 1554.8     | 1554.8     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057652   | 0.057652   | 0.057652   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3209     | 0.3209     | 0.3209     |   0.0 |  0.02
Other   |            | 0.01858    |            |       |  0.00

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:  428982 ave 428982 max 428982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428982
Ave neighs/atom = 107.246
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 = 272.892033348603, Press = 9.72958361886758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22836.379   -22836.379   -22973.342   -22973.342    264.96541    264.96541    44197.587    44197.587   -1741.7775   -1741.7775 
    9000   -22842.989   -22842.989   -22980.861   -22980.861    266.72301    266.72301    44111.802    44111.802    1077.8782    1077.8782 
Loop time of 1484.36 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.058 ns/day, 412.323 hours/ns, 0.674 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1484       | 1484       | 1484       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097752   | 0.097752   | 0.097752   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.17517    | 0.17517    | 0.17517    |   0.0 |  0.01
Other   |            | 0.05844    |            |       |  0.00

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:  425446 ave 425446 max 425446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425446
Ave neighs/atom = 106.362
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 = 272.560373864474, Press = 10.6401256886317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22842.989   -22842.989   -22980.861   -22980.861    266.72301    266.72301    44111.802    44111.802    1077.8782    1077.8782 
   10000   -22836.792   -22836.792   -22977.841   -22977.841    272.86879    272.86879    44162.377    44162.377   -653.65527   -653.65527 
Loop time of 1491.54 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.058 ns/day, 414.316 hours/ns, 0.670 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1491.2     | 1491.2     | 1491.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077735   | 0.077735   | 0.077735   |   0.0 |  0.01
Output  | 0.0075221  | 0.0075221  | 0.0075221  |   0.0 |  0.00
Modify  | 0.21649    | 0.21649    | 0.21649    |   0.0 |  0.01
Other   |            | 0.03838    |            |       |  0.00

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:  429488 ave 429488 max 429488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429488
Ave neighs/atom = 107.372
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 = 272.670381484665, Press = 9.98505838465444
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22836.792   -22836.792   -22977.841   -22977.841    272.86879    272.86879    44162.377    44162.377   -653.65527   -653.65527 
   11000   -22836.462   -22836.462   -22978.784   -22978.784    275.33142    275.33142     44146.68     44146.68   -85.634265   -85.634265 
Loop time of 1482.15 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.058 ns/day, 411.710 hours/ns, 0.675 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    | 1481.8     | 1481.8     | 1481.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057552   | 0.057552   | 0.057552   |   0.0 |  0.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2666     | 0.2666     | 0.2666     |   0.0 |  0.02
Other   |            | 0.01843    |            |       |  0.00

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:  426960 ave 426960 max 426960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426960
Ave neighs/atom = 106.74
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 = 272.936969620632, Press = 4.88861245775282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22836.462   -22836.462   -22978.784   -22978.784    275.33142    275.33142     44146.68     44146.68   -85.634265   -85.634265 
   12000   -22836.306   -22836.306   -22978.784   -22978.784    275.63412    275.63412    44135.164    44135.164    379.40769    379.40769 
Loop time of 1339.02 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.065 ns/day, 371.950 hours/ns, 0.747 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1338.7     | 1338.7     | 1338.7     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057936   | 0.057936   | 0.057936   |   0.0 |  0.00
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.17582    | 0.17582    | 0.17582    |   0.0 |  0.01
Other   |            | 0.03877    |            |       |  0.00

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:  428038 ave 428038 max 428038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428038
Ave neighs/atom = 107.01
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 = 273.205498543748, Press = 8.52597359925904
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22836.306   -22836.306   -22978.784   -22978.784    275.63412    275.63412    44135.164    44135.164    379.40769    379.40769 
   13000   -22836.676   -22836.676   -22976.671   -22976.671    270.83072    270.83072     44187.15     44187.15   -1562.1951   -1562.1951 
Loop time of 1318.09 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.066 ns/day, 366.135 hours/ns, 0.759 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1317.8     | 1317.8     | 1317.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037498   | 0.037498   | 0.037498   |   0.0 |  0.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24559    | 0.24559    | 0.24559    |   0.0 |  0.02
Other   |            | 0.0385     |            |       |  0.00

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:  428392 ave 428392 max 428392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428392
Ave neighs/atom = 107.098
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 = 273.216463174511, Press = 3.46593636463062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22836.676   -22836.676   -22976.671   -22976.671    270.83072    270.83072     44187.15     44187.15   -1562.1951   -1562.1951 
   14000    -22836.51    -22836.51   -22976.499   -22976.499    270.81822    270.81822    44095.637    44095.637     2256.443     2256.443 
Loop time of 1303.63 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.066 ns/day, 362.119 hours/ns, 0.767 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1303.3     | 1303.3     | 1303.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077756   | 0.077756   | 0.077756   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.21562    | 0.21562    | 0.21562    |   0.0 |  0.02
Other   |            | 0.01847    |            |       |  0.00

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:  426260 ave 426260 max 426260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426260
Ave neighs/atom = 106.565
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 = 273.223124834428, Press = -0.504084517434404
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -22836.51    -22836.51   -22976.499   -22976.499    270.81822    270.81822    44095.637    44095.637     2256.443     2256.443 
   15000   -22841.029   -22841.029    -22981.62    -22981.62    271.98295    271.98295    44137.531    44137.531   -28.836535   -28.836535 
Loop time of 1234.41 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.070 ns/day, 342.890 hours/ns, 0.810 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1234.1     | 1234.1     | 1234.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058212   | 0.058212   | 0.058212   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21615    | 0.21615    | 0.21615    |   0.0 |  0.02
Other   |            | 0.01864    |            |       |  0.00

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:  430334 ave 430334 max 430334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430334
Ave neighs/atom = 107.584
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 = 273.207003282, Press = 8.65118176593511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22841.029   -22841.029    -22981.62    -22981.62    271.98295    271.98295    44137.531    44137.531   -28.836535   -28.836535 
   16000   -22835.487   -22835.487    -22980.37    -22980.37    280.28572    280.28572      44173.8      44173.8   -1294.0551   -1294.0551 
Loop time of 1213.71 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.071 ns/day, 337.141 hours/ns, 0.824 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1213.4     | 1213.4     | 1213.4     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037861   | 0.037861   | 0.037861   |   0.0 |  0.00
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23649    | 0.23649    | 0.23649    |   0.0 |  0.02
Other   |            | 0.03857    |            |       |  0.00

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:  427986 ave 427986 max 427986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427986
Ave neighs/atom = 106.996
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 = 273.118760415353, Press = 1.63246299880464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22835.487   -22835.487    -22980.37    -22980.37    280.28572    280.28572      44173.8      44173.8   -1294.0551   -1294.0551 
   17000    -22844.15    -22844.15   -22981.334   -22981.334    265.39234    265.39234     44107.12     44107.12    1167.2182    1167.2182 
Loop time of 1221.86 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.071 ns/day, 339.404 hours/ns, 0.818 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1221.6     | 1221.6     | 1221.6     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057746   | 0.057746   | 0.057746   |   0.0 |  0.00
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17487    | 0.17487    | 0.17487    |   0.0 |  0.01
Other   |            | 0.0383     |            |       |  0.00

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:  426580 ave 426580 max 426580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426580
Ave neighs/atom = 106.645
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 = 273.000686949458, Press = 2.78537094484719
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -22844.15    -22844.15   -22981.334   -22981.334    265.39234    265.39234     44107.12     44107.12    1167.2182    1167.2182 
   18000   -22835.969   -22835.969   -22976.895   -22976.895     272.6327     272.6327    44161.847    44161.847   -521.70816   -521.70816 
Loop time of 1198.16 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.072 ns/day, 332.823 hours/ns, 0.835 timesteps/s
77.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1197.9     | 1197.9     | 1197.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057672   | 0.057672   | 0.057672   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.15386    | 0.15386    | 0.15386    |   0.0 |  0.01
Other   |            | 0.01822    |            |       |  0.00

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:  429766 ave 429766 max 429766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429766
Ave neighs/atom = 107.442
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 = 272.937988091205, Press = 5.48781727309978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22835.969   -22835.969   -22976.895   -22976.895     272.6327     272.6327    44161.847    44161.847   -521.70816   -521.70816 
   19000   -22838.948   -22838.948   -22977.093   -22977.093    267.25087    267.25087    44159.498    44159.498   -501.04446   -501.04446 
Loop time of 1218.11 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.071 ns/day, 338.365 hours/ns, 0.821 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1217.9     | 1217.9     | 1217.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037679   | 0.037679   | 0.037679   |   0.0 |  0.00
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.19529    | 0.19529    | 0.19529    |   0.0 |  0.02
Other   |            | 0.01862    |            |       |  0.00

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:  427364 ave 427364 max 427364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427364
Ave neighs/atom = 106.841
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 = 272.847166775601, Press = -1.24710193740619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22838.948   -22838.948   -22977.093   -22977.093    267.25087    267.25087    44159.498    44159.498   -501.04446   -501.04446 
   20000   -22837.304   -22837.304   -22978.312   -22978.312    272.78976    272.78976    44039.528    44039.528    4480.3649    4480.3649 
Loop time of 1412.95 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.061 ns/day, 392.486 hours/ns, 0.708 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1412.7     | 1412.7     | 1412.7     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05764    | 0.05764    | 0.05764    |   0.0 |  0.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.19551    | 0.19551    | 0.19551    |   0.0 |  0.01
Other   |            | 0.03846    |            |       |  0.00

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:  428156 ave 428156 max 428156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428156
Ave neighs/atom = 107.039
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 = 272.92670958276, Press = 5.96266556506985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22837.304   -22837.304   -22978.312   -22978.312    272.78976    272.78976    44039.528    44039.528    4480.3649    4480.3649 
   21000   -22836.502   -22836.502   -22978.266   -22978.266    274.25227    274.25227    44193.026    44193.026   -1943.5907   -1943.5907 
Loop time of 1589.35 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 441.485 hours/ns, 0.629 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1588.9     | 1588.9     | 1588.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097311   | 0.097311   | 0.097311   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.27085    | 0.27085    | 0.27085    |   0.0 |  0.02
Other   |            | 0.07836    |            |       |  0.00

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:  433084 ave 433084 max 433084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 433084
Ave neighs/atom = 108.271
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 = 272.915165312072, Press = 3.80189155679469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22836.502   -22836.502   -22978.266   -22978.266    274.25227    274.25227    44193.026    44193.026   -1943.5907   -1943.5907 
   22000   -22842.251   -22842.251   -22979.814   -22979.814    266.12474    266.12474    44125.383    44125.383    605.37182    605.37182 
Loop time of 1595.47 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 443.186 hours/ns, 0.627 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1595.1     | 1595.1     | 1595.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077813   | 0.077813   | 0.077813   |   0.0 |  0.00
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2657     | 0.2657     | 0.2657     |   0.0 |  0.02
Other   |            | 0.03846    |            |       |  0.00

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:  425754 ave 425754 max 425754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425754
Ave neighs/atom = 106.439
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 = 272.875894724418, Press = 0.308766708134284
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22842.251   -22842.251   -22979.814   -22979.814    266.12474    266.12474    44125.383    44125.383    605.37182    605.37182 
   23000   -22835.341   -22835.341   -22976.041   -22976.041    272.19374    272.19374     44133.79     44133.79    697.48919    697.48919 
Loop time of 1497.3 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.058 ns/day, 415.917 hours/ns, 0.668 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1497       | 1497       | 1497       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057486   | 0.057486   | 0.057486   |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22476    | 0.22476    | 0.22476    |   0.0 |  0.02
Other   |            | 0.01832    |            |       |  0.00

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:  428498 ave 428498 max 428498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428498
Ave neighs/atom = 107.124
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 = 272.812340476083, Press = 4.16202056584099
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22835.341   -22835.341   -22976.041   -22976.041    272.19374    272.19374     44133.79     44133.79    697.48919    697.48919 
   24000   -22838.702   -22838.702   -22977.178   -22977.178    267.88995    267.88995     44165.83     44165.83   -814.81005   -814.81005 
Loop time of 1499.02 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.058 ns/day, 416.395 hours/ns, 0.667 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1498.7     | 1498.7     | 1498.7     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037361   | 0.037361   | 0.037361   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25435    | 0.25435    | 0.25435    |   0.0 |  0.02
Other   |            | 0.01823    |            |       |  0.00

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:  428330 ave 428330 max 428330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428330
Ave neighs/atom = 107.082
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 = 272.876347408177, Press = 1.74768942990812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22838.702   -22838.702   -22977.178   -22977.178    267.88995    267.88995     44165.83     44165.83   -814.81005   -814.81005 
   25000   -22833.555   -22833.555   -22976.332   -22976.332    276.21037    276.21037    44104.002    44104.002     1969.441     1969.441 
Loop time of 1479.15 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.058 ns/day, 410.875 hours/ns, 0.676 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    | 1478.9     | 1478.9     | 1478.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03795    | 0.03795    | 0.03795    |   0.0 |  0.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.19505    | 0.19505    | 0.19505    |   0.0 |  0.01
Other   |            | 0.01846    |            |       |  0.00

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:  427178 ave 427178 max 427178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427178
Ave neighs/atom = 106.794
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 = 272.97300449223, Press = 1.80071728130205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22833.555   -22833.555   -22976.332   -22976.332    276.21037    276.21037    44104.002    44104.002     1969.441     1969.441 
   26000   -22838.895   -22838.895   -22979.785   -22979.785    272.56117    272.56117    44178.406    44178.406   -1491.1504   -1491.1504 
Loop time of 1407.18 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.061 ns/day, 390.883 hours/ns, 0.711 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1406.9     | 1406.9     | 1406.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037627   | 0.037627   | 0.037627   |   0.0 |  0.00
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2377     | 0.2377     | 0.2377     |   0.0 |  0.02
Other   |            | 0.01832    |            |       |  0.00

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:  430132 ave 430132 max 430132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430132
Ave neighs/atom = 107.533
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 = 273.048351215716, Press = 5.44098287172794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22838.895   -22838.895   -22979.785   -22979.785    272.56117    272.56117    44178.406    44178.406   -1491.1504   -1491.1504 
   27000   -22831.268   -22831.268   -22976.554   -22976.554    281.06717    281.06717    44176.111    44176.111   -959.72707   -959.72707 
Loop time of 1392.09 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.062 ns/day, 386.692 hours/ns, 0.718 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1391.8     | 1391.8     | 1391.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037821   | 0.037821   | 0.037821   |   0.0 |  0.00
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.23499    | 0.23499    | 0.23499    |   0.0 |  0.02
Other   |            | 0.03854    |            |       |  0.00

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:  426616 ave 426616 max 426616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426616
Ave neighs/atom = 106.654
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
44146.488496184

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0