# 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 3.5226424932479863*${_u_distance}
variable latticeconst_converted equal 3.5226424932479863*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52264249324799
Lattice spacing in x,y,z = 3.52264 3.52264 3.52264
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2264 35.2264 35.2264)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00102401 secs

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

kim_interactions Ni
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ni__MO_381861218831_004
pair_coeff * * Ni 
#=== END kim_interactions ====================================


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 43712.5064015288    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43712.5064015288/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43712.5064015288/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43712.5064015288/(1*1*${_u_distance})
variable      V0_metal equal 43712.5064015288/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43712.5064015288*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43712.5064015288 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 = 11.7548
  ghost atom cutoff = 11.7548
  binsize = 5.87738, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11.7548
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16810.855   -16810.855   -16962.387   -16962.387       293.15       293.15    43712.506    43712.506    3702.6727    3702.6727 
    1000   -16649.892   -16649.892   -16808.887   -16808.887     307.5862     307.5862    44031.756    44031.756     1590.257     1590.257 
Loop time of 98.8664 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.874 ns/day, 27.463 hours/ns, 10.115 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.305     | 98.305     | 98.305     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13939    | 0.13939    | 0.13939    |   0.0 |  0.14
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.37769    | 0.37769    | 0.37769    |   0.0 |  0.38
Other   |            | 0.04469    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.504e+06 ave 2.504e+06 max 2.504e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2504000
Ave neighs/atom = 626
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16649.892   -16649.892   -16808.887   -16808.887     307.5862     307.5862    44031.756    44031.756     1590.257     1590.257 
    2000   -16659.577   -16659.577   -16811.752   -16811.752    294.39245    294.39245    44057.545    44057.545    155.24795    155.24795 
Loop time of 92.2529 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.937 ns/day, 25.626 hours/ns, 10.840 timesteps/s
73.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.798     | 91.798     | 91.798     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12667    | 0.12667    | 0.12667    |   0.0 |  0.14
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.29674    | 0.29674    | 0.29674    |   0.0 |  0.32
Other   |            | 0.03119    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.4758e+06 ave 2.4758e+06 max 2.4758e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475804
Ave neighs/atom = 618.951
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16659.577   -16659.577   -16811.752   -16811.752    294.39245    294.39245    44057.545    44057.545    155.24795    155.24795 
    3000   -16656.975   -16656.975   -16809.121   -16809.121    294.33592    294.33592    44075.443    44075.443    -387.0538    -387.0538 
Loop time of 89.3827 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.967 ns/day, 24.829 hours/ns, 11.188 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.906     | 88.906     | 88.906     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12698    | 0.12698    | 0.12698    |   0.0 |  0.14
Output  | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 |   0.0 |  0.00
Modify  | 0.30463    | 0.30463    | 0.30463    |   0.0 |  0.34
Other   |            | 0.04505    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47497e+06 ave 2.47497e+06 max 2.47497e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2474968
Ave neighs/atom = 618.742
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16656.975   -16656.975   -16809.121   -16809.121    294.33592    294.33592    44075.443    44075.443    -387.0538    -387.0538 
    4000   -16656.558   -16656.558   -16810.259   -16810.259    297.34365    297.34365    44075.757    44075.757   -462.78381   -462.78381 
Loop time of 91.8381 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.941 ns/day, 25.511 hours/ns, 10.889 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.371     | 91.371     | 91.371     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15355    | 0.15355    | 0.15355    |   0.0 |  0.17
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.28187    | 0.28187    | 0.28187    |   0.0 |  0.31
Other   |            | 0.03175    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.474e+06 ave 2.474e+06 max 2.474e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2474004
Ave neighs/atom = 618.501
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16656.558   -16656.558   -16810.259   -16810.259    297.34365    297.34365    44075.757    44075.757   -462.78381   -462.78381 
    5000    -16657.87    -16657.87   -16807.983   -16807.983    290.40372    290.40372    44057.043    44057.043    381.65837    381.65837 
Loop time of 97.947 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.882 ns/day, 27.208 hours/ns, 10.210 timesteps/s
69.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.452     | 97.452     | 97.452     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13553    | 0.13553    | 0.13553    |   0.0 |  0.14
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.32776    | 0.32776    | 0.32776    |   0.0 |  0.33
Other   |            | 0.03175    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47459e+06 ave 2.47459e+06 max 2.47459e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2474588
Ave neighs/atom = 618.647
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 = 292.979529403653, Press = -875.98899680312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -16657.87    -16657.87   -16807.983   -16807.983    290.40372    290.40372    44057.043    44057.043    381.65837    381.65837 
    6000   -16656.532   -16656.532   -16808.781   -16808.781    294.53592    294.53592    44007.458    44007.458     2461.999     2461.999 
Loop time of 89.0401 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.970 ns/day, 24.733 hours/ns, 11.231 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    | 88.568     | 88.568     | 88.568     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14352    | 0.14352    | 0.14352    |   0.0 |  0.16
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.29689    | 0.29689    | 0.29689    |   0.0 |  0.33
Other   |            | 0.0316     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47484e+06 ave 2.47484e+06 max 2.47484e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2474840
Ave neighs/atom = 618.71
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 = 292.956085951224, Press = -72.2985832813402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16656.532   -16656.532   -16808.781   -16808.781    294.53592    294.53592    44007.458    44007.458     2461.999     2461.999 
    7000   -16658.444   -16658.444   -16808.961   -16808.961    291.18425    291.18425     44013.84     44013.84    2110.6391    2110.6391 
Loop time of 92.1838 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.937 ns/day, 25.607 hours/ns, 10.848 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.697     | 91.697     | 91.697     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14001    | 0.14001    | 0.14001    |   0.0 |  0.15
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.27793    | 0.27793    | 0.27793    |   0.0 |  0.30
Other   |            | 0.06857    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47664e+06 ave 2.47664e+06 max 2.47664e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2476638
Ave neighs/atom = 619.159
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 = 293.136704293143, Press = -13.70549509535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16658.444   -16658.444   -16808.961   -16808.961    291.18425    291.18425     44013.84     44013.84    2110.6391    2110.6391 
    8000   -16653.314   -16653.314   -16809.925   -16809.925    302.97462    302.97462    44054.698    44054.698    523.86299    523.86299 
Loop time of 90.8682 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.951 ns/day, 25.241 hours/ns, 11.005 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.331     | 90.331     | 90.331     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14465    | 0.14465    | 0.14465    |   0.0 |  0.16
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.33633    | 0.33633    | 0.33633    |   0.0 |  0.37
Other   |            | 0.05576    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47614e+06 ave 2.47614e+06 max 2.47614e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2476138
Ave neighs/atom = 619.034
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 = 293.40267895815, Press = -4.37832636306384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16653.314   -16653.314   -16809.925   -16809.925    302.97462    302.97462    44054.698    44054.698    523.86299    523.86299 
    9000   -16659.777   -16659.777   -16807.146   -16807.146    285.09527    285.09527    44060.669    44060.669    249.06613    249.06613 
Loop time of 90.5287 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.954 ns/day, 25.147 hours/ns, 11.046 timesteps/s
75.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.068     | 90.068     | 90.068     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14078    | 0.14078    | 0.14078    |   0.0 |  0.16
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.28324    | 0.28324    | 0.28324    |   0.0 |  0.31
Other   |            | 0.03695    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47505e+06 ave 2.47505e+06 max 2.47505e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475048
Ave neighs/atom = 618.762
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 = 293.399459695124, Press = -4.17728760549587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16659.777   -16659.777   -16807.146   -16807.146    285.09527    285.09527    44060.669    44060.669    249.06613    249.06613 
   10000    -16655.28    -16655.28   -16808.744   -16808.744    296.88587    296.88587    44082.992    44082.992   -669.66261   -669.66261 
Loop time of 91.4453 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.945 ns/day, 25.401 hours/ns, 10.935 timesteps/s
74.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.962     | 90.962     | 90.962     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12827    | 0.12827    | 0.12827    |   0.0 |  0.14
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.30609    | 0.30609    | 0.30609    |   0.0 |  0.33
Other   |            | 0.04927    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47504e+06 ave 2.47504e+06 max 2.47504e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475042
Ave neighs/atom = 618.76
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 = 293.161719070146, Press = -4.31622632429751
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -16655.28    -16655.28   -16808.744   -16808.744    296.88587    296.88587    44082.992    44082.992   -669.66261   -669.66261 
   11000   -16657.935   -16657.935   -16808.155   -16808.155    290.61006    290.61006    44100.315    44100.315   -1383.3959   -1383.3959 
Loop time of 91.9877 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.939 ns/day, 25.552 hours/ns, 10.871 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.504     | 91.504     | 91.504     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14752    | 0.14752    | 0.14752    |   0.0 |  0.16
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.29196    | 0.29196    | 0.29196    |   0.0 |  0.32
Other   |            | 0.04436    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.4737e+06 ave 2.4737e+06 max 2.4737e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2473696
Ave neighs/atom = 618.424
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 = 293.333867192978, Press = -7.42300291691499
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16657.935   -16657.935   -16808.155   -16808.155    290.61006    290.61006    44100.315    44100.315   -1383.3959   -1383.3959 
   12000   -16655.538   -16655.538   -16805.324   -16805.324    289.77216    289.77216    44110.514    44110.514   -1617.9341   -1617.9341 
Loop time of 91.3307 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.946 ns/day, 25.370 hours/ns, 10.949 timesteps/s
74.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.786     | 90.786     | 90.786     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15212    | 0.15212    | 0.15212    |   0.0 |  0.17
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.34663    | 0.34663    | 0.34663    |   0.0 |  0.38
Other   |            | 0.04632    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47336e+06 ave 2.47336e+06 max 2.47336e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2473362
Ave neighs/atom = 618.341
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 = 293.272715008564, Press = -12.3958083027623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16655.538   -16655.538   -16805.324   -16805.324    289.77216    289.77216    44110.514    44110.514   -1617.9341   -1617.9341 
   13000   -16660.694   -16660.694   -16810.598   -16810.598    289.99881    289.99881    44061.248    44061.248    16.328654    16.328654 
Loop time of 95.9854 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.900 ns/day, 26.663 hours/ns, 10.418 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.447     | 95.447     | 95.447     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16079    | 0.16079    | 0.16079    |   0.0 |  0.17
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.33325    | 0.33325    | 0.33325    |   0.0 |  0.35
Other   |            | 0.04469    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47264e+06 ave 2.47264e+06 max 2.47264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2472638
Ave neighs/atom = 618.159
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 = 293.128962914845, Press = -13.0958304139192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16660.694   -16660.694   -16810.598   -16810.598    289.99881    289.99881    44061.248    44061.248    16.328654    16.328654 
   14000   -16653.145   -16653.145   -16803.249   -16803.249    290.38598    290.38598    44031.092    44031.092    1826.0243    1826.0243 
Loop time of 91.4582 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.945 ns/day, 25.405 hours/ns, 10.934 timesteps/s
75.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.973     | 90.973     | 90.973     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17203    | 0.17203    | 0.17203    |   0.0 |  0.19
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.28155    | 0.28155    | 0.28155    |   0.0 |  0.31
Other   |            | 0.0314     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47488e+06 ave 2.47488e+06 max 2.47488e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2474876
Ave neighs/atom = 618.719
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 = 293.181811101343, Press = -7.37782512927772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16653.145   -16653.145   -16803.249   -16803.249    290.38598    290.38598    44031.092    44031.092    1826.0243    1826.0243 
   15000    -16657.49    -16657.49   -16809.471   -16809.471    294.01785    294.01785    44021.578    44021.578    1818.1122    1818.1122 
Loop time of 87.8727 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.983 ns/day, 24.409 hours/ns, 11.380 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.345     | 87.345     | 87.345     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14474    | 0.14474    | 0.14474    |   0.0 |  0.16
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.33858    | 0.33858    | 0.33858    |   0.0 |  0.39
Other   |            | 0.04401    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47552e+06 ave 2.47552e+06 max 2.47552e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475520
Ave neighs/atom = 618.88
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 = 293.351383599106, Press = -2.61081585068319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -16657.49    -16657.49   -16809.471   -16809.471    294.01785    294.01785    44021.578    44021.578    1818.1122    1818.1122 
   16000   -16656.814   -16656.814   -16809.269   -16809.269      294.934      294.934    44041.529    44041.529    1005.2095    1005.2095 
Loop time of 83.4841 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.035 ns/day, 23.190 hours/ns, 11.978 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.085     | 83.085     | 83.085     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11353    | 0.11353    | 0.11353    |   0.0 |  0.14
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.25417    | 0.25417    | 0.25417    |   0.0 |  0.30
Other   |            | 0.0316     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47617e+06 ave 2.47617e+06 max 2.47617e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2476174
Ave neighs/atom = 619.043
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
44066.223041754

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0