# 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 3.303999908268452*${_u_distance}
variable latticeconst_converted equal 3.303999908268452*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30399990826845
Lattice spacing in x,y,z = 3.304 3.304 3.304
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.04 33.04 33.04)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000249147 secs

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

# specify which KIM Model to use
pair_style adp
pair_coeff * * ./SM_399364650444_000-files/b'CuTa_LJ15_2014.angdep' Ta
mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36067.8354598608    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36067.8354598608/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36067.8354598608/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36067.8354598608/(1*1*${_u_distance})
variable      V0_metal equal 36067.8354598608/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36067.8354598608*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36067.8354598608 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 8.15096
  ghost atom cutoff = 8.15096
  binsize = 4.07548, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16119.085   -16119.085       -16200       -16200       313.15       313.15    36067.835    36067.835     2396.255     2396.255 
    1000    -16036.39    -16036.39   -16115.342   -16115.342    305.55015    305.55015    36341.162    36341.162   -3057.4787   -3057.4787 
Loop time of 19.5776 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.413 ns/day, 5.438 hours/ns, 51.079 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.372     | 19.372     | 19.372     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024981   | 0.024981   | 0.024981   |   0.0 |  0.13
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.16917    | 0.16917    | 0.16917    |   0.0 |  0.86
Other   |            | 0.01172    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136000 ave 136000 max 136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68
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) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -16036.39    -16036.39   -16115.342   -16115.342    305.55015    305.55015    36341.162    36341.162   -3057.4787   -3057.4787 
    2000   -16034.687   -16034.687   -16115.609   -16115.609    313.17995    313.17995    36318.008    36318.008   -1790.1229   -1790.1229 
Loop time of 19.4361 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.445 ns/day, 5.399 hours/ns, 51.451 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.105     | 19.105     | 19.105     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045507   | 0.045507   | 0.045507   |   0.0 |  0.23
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.27407    | 0.27407    | 0.27407    |   0.0 |  1.41
Other   |            | 0.01169    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4143 ave 4143 max 4143 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    127662 ave 127662 max 127662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127662
Ave neighs/atom = 63.831
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) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16034.687   -16034.687   -16115.609   -16115.609    313.17995    313.17995    36318.008    36318.008   -1790.1229   -1790.1229 
    3000    -16037.87    -16037.87   -16116.062   -16116.062    302.61447    302.61447    36263.401    36263.401    622.80809    622.80809 
Loop time of 20.0169 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.316 ns/day, 5.560 hours/ns, 49.958 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.75      | 19.75      | 19.75      |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065714   | 0.065714   | 0.065714   |   0.0 |  0.33
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.18918    | 0.18918    | 0.18918    |   0.0 |  0.95
Other   |            | 0.01191    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4157 ave 4157 max 4157 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    127830 ave 127830 max 127830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127830
Ave neighs/atom = 63.915
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) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -16037.87    -16037.87   -16116.062   -16116.062    302.61447    302.61447    36263.401    36263.401    622.80809    622.80809 
    4000   -16034.828   -16034.828   -16115.028   -16115.028    310.38265    310.38265    36317.482    36317.482   -1602.8308   -1602.8308 
Loop time of 24.2236 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.567 ns/day, 6.729 hours/ns, 41.282 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.867     | 23.867     | 23.867     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045706   | 0.045706   | 0.045706   |   0.0 |  0.19
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.27918    | 0.27918    | 0.27918    |   0.0 |  1.15
Other   |            | 0.03211    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4144 ave 4144 max 4144 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128476 ave 128476 max 128476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128476
Ave neighs/atom = 64.238
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) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16034.828   -16034.828   -16115.028   -16115.028    310.38265    310.38265    36317.482    36317.482   -1602.8308   -1602.8308 
    5000   -16036.601   -16036.601   -16119.907   -16119.907    322.40307    322.40307    36244.946    36244.946    1535.5592    1535.5592 
Loop time of 23.5019 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.676 ns/day, 6.528 hours/ns, 42.550 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.141     | 23.141     | 23.141     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13885    | 0.13885    | 0.13885    |   0.0 |  0.59
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.1903     | 0.1903     | 0.1903     |   0.0 |  0.81
Other   |            | 0.03185    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4152 ave 4152 max 4152 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    127680 ave 127680 max 127680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127680
Ave neighs/atom = 63.84
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 = 316.560610657236, Press = -313.770714401857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16036.601   -16036.601   -16119.907   -16119.907    322.40307    322.40307    36244.946    36244.946    1535.5592    1535.5592 
    6000   -16035.189   -16035.189   -16116.669   -16116.669    315.33435    315.33435    36246.962    36246.962    1774.7161    1774.7161 
Loop time of 24.1342 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.580 ns/day, 6.704 hours/ns, 41.435 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.762     | 23.762     | 23.762     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046424   | 0.046424   | 0.046424   |   0.0 |  0.19
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.27364    | 0.27364    | 0.27364    |   0.0 |  1.13
Other   |            | 0.05171    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4141 ave 4141 max 4141 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128504 ave 128504 max 128504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128504
Ave neighs/atom = 64.252
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 = 313.458036094577, Press = -34.5057656587311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16035.189   -16035.189   -16116.669   -16116.669    315.33435    315.33435    36246.962    36246.962    1774.7161    1774.7161 
    7000   -16037.774   -16037.774   -16119.817   -16119.817     317.5155     317.5155    36272.502    36272.502    126.07906    126.07906 
Loop time of 24.5583 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.518 ns/day, 6.822 hours/ns, 40.719 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.323     | 24.323     | 24.323     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02591    | 0.02591    | 0.02591    |   0.0 |  0.11
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19714    | 0.19714    | 0.19714    |   0.0 |  0.80
Other   |            | 0.01198    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4154 ave 4154 max 4154 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128337 ave 128337 max 128337 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128337
Ave neighs/atom = 64.1685
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 = 313.796672308058, Press = -33.0845696860717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16037.774   -16037.774   -16119.817   -16119.817     317.5155     317.5155    36272.502    36272.502    126.07906    126.07906 
    8000    -16034.94    -16034.94   -16119.153   -16119.153    325.90995    325.90995    36304.287    36304.287   -1456.0354   -1456.0354 
Loop time of 23.9572 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.606 ns/day, 6.655 hours/ns, 41.741 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.696     | 23.696     | 23.696     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045612   | 0.045612   | 0.045612   |   0.0 |  0.19
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.20324    | 0.20324    | 0.20324    |   0.0 |  0.85
Other   |            | 0.01177    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4151 ave 4151 max 4151 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128161 ave 128161 max 128161 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128161
Ave neighs/atom = 64.0805
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 = 313.877531475464, Press = -3.68161263333486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -16034.94    -16034.94   -16119.153   -16119.153    325.90995    325.90995    36304.287    36304.287   -1456.0354   -1456.0354 
    9000   -16036.474   -16036.474   -16114.953   -16114.953    303.72348    303.72348    36203.868    36203.868    4077.6543    4077.6543 
Loop time of 22.9839 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.759 ns/day, 6.384 hours/ns, 43.509 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.653     | 22.653     | 22.653     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085831   | 0.085831   | 0.085831   |   0.0 |  0.37
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23271    | 0.23271    | 0.23271    |   0.0 |  1.01
Other   |            | 0.01186    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4157 ave 4157 max 4157 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128067 ave 128067 max 128067 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128067
Ave neighs/atom = 64.0335
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 = 313.591388382895, Press = 1.33442411205394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16036.474   -16036.474   -16114.953   -16114.953    303.72348    303.72348    36203.868    36203.868    4077.6543    4077.6543 
   10000   -16036.288   -16036.288   -16115.436   -16115.436    306.30941    306.30941    36268.065    36268.065    732.00008    732.00008 
Loop time of 23.4923 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.678 ns/day, 6.526 hours/ns, 42.567 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.261     | 23.261     | 23.261     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025957   | 0.025957   | 0.025957   |   0.0 |  0.11
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.17378    | 0.17378    | 0.17378    |   0.0 |  0.74
Other   |            | 0.03188    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4172 ave 4172 max 4172 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128562 ave 128562 max 128562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128562
Ave neighs/atom = 64.281
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 = 313.524897789075, Press = -13.1227792167188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16036.288   -16036.288   -16115.436   -16115.436    306.30941    306.30941    36268.065    36268.065    732.00008    732.00008 
   11000   -16034.247   -16034.247   -16115.264   -16115.264    313.54181    313.54181    36277.407    36277.407    208.11086    208.11086 
Loop time of 23.0154 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.754 ns/day, 6.393 hours/ns, 43.449 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.744     | 22.744     | 22.744     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045645   | 0.045645   | 0.045645   |   0.0 |  0.20
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19302    | 0.19302    | 0.19302    |   0.0 |  0.84
Other   |            | 0.03221    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4168 ave 4168 max 4168 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128175 ave 128175 max 128175 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128175
Ave neighs/atom = 64.0875
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 = 313.377553912397, Press = -6.88772041308128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16034.247   -16034.247   -16115.264   -16115.264    313.54181    313.54181    36277.407    36277.407    208.11086    208.11086 
   12000   -16034.629   -16034.629    -16118.04    -16118.04    322.80788    322.80788    36295.555    36295.555   -799.30143   -799.30143 
Loop time of 23.7083 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.644 ns/day, 6.586 hours/ns, 42.179 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.417     | 23.417     | 23.417     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045815   | 0.045815   | 0.045815   |   0.0 |  0.19
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.21349    | 0.21349    | 0.21349    |   0.0 |  0.90
Other   |            | 0.0318     |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4138 ave 4138 max 4138 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128179 ave 128179 max 128179 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128179
Ave neighs/atom = 64.0895
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 = 313.387984413737, Press = -11.2973404900994
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16034.629   -16034.629    -16118.04    -16118.04    322.80788    322.80788    36295.555    36295.555   -799.30143   -799.30143 
   13000   -16036.023   -16036.023   -16116.323   -16116.323    310.76832    310.76832     36335.98     36335.98   -2835.6685   -2835.6685 
Loop time of 24.2917 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.557 ns/day, 6.748 hours/ns, 41.166 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.002     | 24.002     | 24.002     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045666   | 0.045666   | 0.045666   |   0.0 |  0.19
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.23217    | 0.23217    | 0.23217    |   0.0 |  0.96
Other   |            | 0.01166    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4151 ave 4151 max 4151 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128026 ave 128026 max 128026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128026
Ave neighs/atom = 64.013
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 = 313.554361631939, Press = -0.527623069231303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16036.023   -16036.023   -16116.323   -16116.323    310.76832    310.76832     36335.98     36335.98   -2835.6685   -2835.6685 
   14000   -16033.605   -16033.605   -16118.372   -16118.372    328.05582    328.05582    36255.749    36255.749    1167.1109    1167.1109 
Loop time of 27.1275 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.185 ns/day, 7.535 hours/ns, 36.863 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.834     | 26.834     | 26.834     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085703   | 0.085703   | 0.085703   |   0.0 |  0.32
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.17609    | 0.17609    | 0.17609    |   0.0 |  0.65
Other   |            | 0.03181    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4156 ave 4156 max 4156 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    127759 ave 127759 max 127759 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127759
Ave neighs/atom = 63.8795
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 = 313.408530490138, Press = -4.82472346227386
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16033.605   -16033.605   -16118.372   -16118.372    328.05582    328.05582    36255.749    36255.749    1167.1109    1167.1109 
   15000   -16038.138   -16038.138   -16118.317   -16118.317    310.30144    310.30144    36302.497    36302.497   -1327.1657   -1327.1657 
Loop time of 26.202 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.297 ns/day, 7.278 hours/ns, 38.165 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.83      | 25.83      | 25.83      |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045299   | 0.045299   | 0.045299   |   0.0 |  0.17
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.2937     | 0.2937     | 0.2937     |   0.0 |  1.12
Other   |            | 0.0327     |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4152 ave 4152 max 4152 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128369 ave 128369 max 128369 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128369
Ave neighs/atom = 64.1845
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 = 313.484561606408, Press = -4.72090588780105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16038.138   -16038.138   -16118.317   -16118.317    310.30144    310.30144    36302.497    36302.497   -1327.1657   -1327.1657 
   16000   -16033.291   -16033.291   -16115.458   -16115.458    317.99374    317.99374     36330.25     36330.25   -2398.0671   -2398.0671 
Loop time of 26.9118 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.210 ns/day, 7.476 hours/ns, 37.158 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.491     | 26.491     | 26.491     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045286   | 0.045286   | 0.045286   |   0.0 |  0.17
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.36346    | 0.36346    | 0.36346    |   0.0 |  1.35
Other   |            | 0.01182    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4143 ave 4143 max 4143 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128126 ave 128126 max 128126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128126
Ave neighs/atom = 64.063
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 = 313.448202000579, Press = -2.2150974380623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16033.291   -16033.291   -16115.458   -16115.458    317.99374    317.99374     36330.25     36330.25   -2398.0671   -2398.0671 
   17000    -16037.76    -16037.76   -16112.819   -16112.819    290.48345    290.48345    36269.242    36269.242     791.5062     791.5062 
Loop time of 30.0995 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.870 ns/day, 8.361 hours/ns, 33.223 timesteps/s
31.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.661     | 29.661     | 29.661     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1459     | 0.1459     | 0.1459     |   0.0 |  0.48
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.28064    | 0.28064    | 0.28064    |   0.0 |  0.93
Other   |            | 0.01169    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4140 ave 4140 max 4140 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    127823 ave 127823 max 127823 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127823
Ave neighs/atom = 63.9115
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 = 313.568602952791, Press = 3.20406895841002
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -16037.76    -16037.76   -16112.819   -16112.819    290.48345    290.48345    36269.242    36269.242     791.5062     791.5062 
   18000   -16037.013   -16037.013   -16115.656   -16115.656    304.35626    304.35626    36262.543    36262.543    904.50083    904.50083 
Loop time of 29.8133 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.898 ns/day, 8.281 hours/ns, 33.542 timesteps/s
32.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.476     | 29.476     | 29.476     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065971   | 0.065971   | 0.065971   |   0.0 |  0.22
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23991    | 0.23991    | 0.23991    |   0.0 |  0.80
Other   |            | 0.03156    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4152 ave 4152 max 4152 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128112 ave 128112 max 128112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128112
Ave neighs/atom = 64.056
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 = 313.403071161464, Press = -1.86150291212137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16037.013   -16037.013   -16115.656   -16115.656    304.35626    304.35626    36262.543    36262.543    904.50083    904.50083 
   19000   -16037.455   -16037.455   -16119.984   -16119.984    319.39279    319.39279    36307.658    36307.658   -1760.7584   -1760.7584 
Loop time of 29.7222 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.907 ns/day, 8.256 hours/ns, 33.645 timesteps/s
32.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.416     | 29.416     | 29.416     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085873   | 0.085873   | 0.085873   |   0.0 |  0.29
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.2088     | 0.2088     | 0.2088     |   0.0 |  0.70
Other   |            | 0.01152    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4146 ave 4146 max 4146 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128275 ave 128275 max 128275 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128275
Ave neighs/atom = 64.1375
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 = 313.49883570496, Press = -2.55921160050768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16037.455   -16037.455   -16119.984   -16119.984    319.39279    319.39279    36307.658    36307.658   -1760.7584   -1760.7584 
   20000   -16036.904   -16036.904   -16116.411   -16116.411    307.70323    307.70323    36292.903    36292.903   -688.87306   -688.87306 
Loop time of 28.6991 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.011 ns/day, 7.972 hours/ns, 34.844 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.181     | 28.181     | 28.181     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045831   | 0.045831   | 0.045831   |   0.0 |  0.16
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.4404     | 0.4404     | 0.4404     |   0.0 |  1.53
Other   |            | 0.03185    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4137 ave 4137 max 4137 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    127945 ave 127945 max 127945 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127945
Ave neighs/atom = 63.9725
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 = 313.42307607001, Press = 1.47490503708605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16036.904   -16036.904   -16116.411   -16116.411    307.70323    307.70323    36292.903    36292.903   -688.87306   -688.87306 
   21000   -16039.072   -16039.072   -16118.641   -16118.641    307.93752    307.93752    36230.958    36230.958    2312.2716    2312.2716 
Loop time of 29.3015 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.949 ns/day, 8.139 hours/ns, 34.128 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.917     | 28.917     | 28.917     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046248   | 0.046248   | 0.046248   |   0.0 |  0.16
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.26114    | 0.26114    | 0.26114    |   0.0 |  0.89
Other   |            | 0.0769     |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4150 ave 4150 max 4150 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128058 ave 128058 max 128058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128058
Ave neighs/atom = 64.029
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 = 313.376184877776, Press = -1.24463923690145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16039.072   -16039.072   -16118.641   -16118.641    307.93752    307.93752    36230.958    36230.958    2312.2716    2312.2716 
   22000   -16035.609   -16035.609   -16117.231   -16117.231      315.883      315.883     36253.59     36253.59    1327.8846    1327.8846 
Loop time of 28.3687 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.046 ns/day, 7.880 hours/ns, 35.250 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.916     | 27.916     | 27.916     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10591    | 0.10591    | 0.10591    |   0.0 |  0.37
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29505    | 0.29505    | 0.29505    |   0.0 |  1.04
Other   |            | 0.05164    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4160 ave 4160 max 4160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128581 ave 128581 max 128581 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128581
Ave neighs/atom = 64.2905
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 = 313.337843474692, Press = -2.170450455328
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16035.609   -16035.609   -16117.231   -16117.231      315.883      315.883     36253.59     36253.59    1327.8846    1327.8846 
   23000   -16036.587   -16036.587   -16117.589   -16117.589    313.48514    313.48514    36297.597    36297.597   -1014.2341   -1014.2341 
Loop time of 27.7044 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.119 ns/day, 7.696 hours/ns, 36.095 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.388     | 27.388     | 27.388     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065748   | 0.065748   | 0.065748   |   0.0 |  0.24
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19934    | 0.19934    | 0.19934    |   0.0 |  0.72
Other   |            | 0.05157    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4189 ave 4189 max 4189 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128438 ave 128438 max 128438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128438
Ave neighs/atom = 64.219
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 = 313.306482537367, Press = -3.45189779069284
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16036.587   -16036.587   -16117.589   -16117.589    313.48514    313.48514    36297.597    36297.597   -1014.2341   -1014.2341 
   24000   -16037.424   -16037.424   -16118.436   -16118.436    313.52287    313.52287    36297.775    36297.775   -1039.6403   -1039.6403 
Loop time of 27.1936 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.177 ns/day, 7.554 hours/ns, 36.773 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.776     | 26.776     | 26.776     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14554    | 0.14554    | 0.14554    |   0.0 |  0.54
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.24001    | 0.24001    | 0.24001    |   0.0 |  0.88
Other   |            | 0.03165    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4159 ave 4159 max 4159 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128014 ave 128014 max 128014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128014
Ave neighs/atom = 64.007
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
36278.2335573044

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0