# 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 3.6131481304764748*${_u_distance}
variable latticeconst_converted equal 3.6131481304764748*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61314813047647
Lattice spacing in x,y,z = 3.61315 3.61315 3.61315
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1315 36.1315 36.1315)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0205612 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cu__MO_173787283511_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47169.0686179046    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47169.0686179046/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47169.0686179046/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47169.0686179046/(1*1*${_u_distance})
variable      V0_metal equal 47169.0686179046/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47169.0686179046*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47169.0686179046 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 = 10.4596
  ghost atom cutoff = 10.4596
  binsize = 5.22982, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.4596
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.433 | 9.433 | 9.433 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13817.189   -13817.189    -13979.06    -13979.06       313.15       313.15    47169.069    47169.069    3665.4717    3665.4717 
    1000   -13644.251   -13644.251   -13809.358   -13809.358    319.41031    319.41031    47666.859    47666.859   -357.97333   -357.97333 
Loop time of 56.6838 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.524 ns/day, 15.746 hours/ns, 17.642 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.238     | 56.238     | 56.238     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12473    | 0.12473    | 0.12473    |   0.0 |  0.22
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.29904    | 0.29904    | 0.29904    |   0.0 |  0.53
Other   |            | 0.02189    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52e+06 ave 1.52e+06 max 1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 380
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) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13644.251   -13644.251   -13809.358   -13809.358    319.41031    319.41031    47666.859    47666.859   -357.97333   -357.97333 
    2000   -13654.577   -13654.577   -13819.337   -13819.337    318.73971    318.73971    47666.177    47666.177   -1074.1228   -1074.1228 
Loop time of 56.4531 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.530 ns/day, 15.681 hours/ns, 17.714 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.998     | 55.998     | 55.998     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18291    | 0.18291    | 0.18291    |   0.0 |  0.32
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.23349    | 0.23349    | 0.23349    |   0.0 |  0.41
Other   |            | 0.03879    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54183e+06 ave 1.54183e+06 max 1.54183e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541828
Ave neighs/atom = 385.457
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) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13654.577   -13654.577   -13819.337   -13819.337    318.73971    318.73971    47666.177    47666.177   -1074.1228   -1074.1228 
    3000   -13652.163   -13652.163   -13816.709   -13816.709    318.32674    318.32674    47615.174    47615.174    581.47757    581.47757 
Loop time of 56.5792 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.527 ns/day, 15.716 hours/ns, 17.674 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.079     | 56.079     | 56.079     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10538    | 0.10538    | 0.10538    |   0.0 |  0.19
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.373      | 0.373      | 0.373      |   0.0 |  0.66
Other   |            | 0.02184    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54056e+06 ave 1.54056e+06 max 1.54056e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540560
Ave neighs/atom = 385.14
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13652.163   -13652.163   -13816.709   -13816.709    318.32674    318.32674    47615.174    47615.174    581.47757    581.47757 
    4000   -13651.096   -13651.096   -13813.239   -13813.239    313.67643    313.67643    47618.301    47618.301    638.87948    638.87948 
Loop time of 57.229 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.510 ns/day, 15.897 hours/ns, 17.474 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.819     | 56.819     | 56.819     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064974   | 0.064974   | 0.064974   |   0.0 |  0.11
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.28351    | 0.28351    | 0.28351    |   0.0 |  0.50
Other   |            | 0.06191    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54322e+06 ave 1.54322e+06 max 1.54322e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543216
Ave neighs/atom = 385.804
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) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13651.096   -13651.096   -13813.239   -13813.239    313.67643    313.67643    47618.301    47618.301    638.87948    638.87948 
    5000   -13655.447   -13655.447   -13814.888   -13814.888     308.4494     308.4494    47661.116    47661.116   -738.77081   -738.77081 
Loop time of 57.0724 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.514 ns/day, 15.853 hours/ns, 17.522 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.441     | 56.441     | 56.441     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16548    | 0.16548    | 0.16548    |   0.0 |  0.29
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.39398    | 0.39398    | 0.39398    |   0.0 |  0.69
Other   |            | 0.07206    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54316e+06 ave 1.54316e+06 max 1.54316e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543160
Ave neighs/atom = 385.79
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 = 311.692700827923, Press = 492.964505155327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13655.447   -13655.447   -13814.888   -13814.888     308.4494     308.4494    47661.116    47661.116   -738.77081   -738.77081 
    6000   -13648.644   -13648.644   -13812.012   -13812.012    316.04544    316.04544    47685.056    47685.056   -1153.7753   -1153.7753 
Loop time of 54.2205 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.593 ns/day, 15.061 hours/ns, 18.443 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.602     | 53.602     | 53.602     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18541    | 0.18541    | 0.18541    |   0.0 |  0.34
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3908     | 0.3908     | 0.3908     |   0.0 |  0.72
Other   |            | 0.04198    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54158e+06 ave 1.54158e+06 max 1.54158e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541582
Ave neighs/atom = 385.396
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 = 312.64976228057, Press = -33.5627868193465
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13648.644   -13648.644   -13812.012   -13812.012    316.04544    316.04544    47685.056    47685.056   -1153.7753   -1153.7753 
    7000   -13655.827   -13655.827   -13815.409   -13815.409    308.72325    308.72325     47551.86     47551.86    2322.9334    2322.9334 
Loop time of 51.9374 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.664 ns/day, 14.427 hours/ns, 19.254 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.534     | 51.534     | 51.534     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12482    | 0.12482    | 0.12482    |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25656    | 0.25656    | 0.25656    |   0.0 |  0.49
Other   |            | 0.02165    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54122e+06 ave 1.54122e+06 max 1.54122e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541218
Ave neighs/atom = 385.305
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 = 312.913422418985, Press = 4.97975170059457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13655.827   -13655.827   -13815.409   -13815.409    308.72325    308.72325     47551.86     47551.86    2322.9334    2322.9334 
    8000   -13651.803   -13651.803   -13817.087   -13817.087    319.75286    319.75286    47640.415    47640.415   -167.09954   -167.09954 
Loop time of 48.7772 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.771 ns/day, 13.549 hours/ns, 20.501 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.322     | 48.322     | 48.322     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074777   | 0.074777   | 0.074777   |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33834    | 0.33834    | 0.33834    |   0.0 |  0.69
Other   |            | 0.0417     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54499e+06 ave 1.54499e+06 max 1.54499e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1544986
Ave neighs/atom = 386.247
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 = 313.090250259294, Press = 19.3151044837719
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13651.803   -13651.803   -13817.087   -13817.087    319.75286    319.75286    47640.415    47640.415   -167.09954   -167.09954 
    9000   -13652.192   -13652.192   -13814.896   -13814.896    314.76186    314.76186    47671.666    47671.666   -965.94917   -965.94917 
Loop time of 52.7336 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.638 ns/day, 14.648 hours/ns, 18.963 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.365     | 52.365     | 52.365     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06545    | 0.06545    | 0.06545    |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.281      | 0.281      | 0.281      |   0.0 |  0.53
Other   |            | 0.02183    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54203e+06 ave 1.54203e+06 max 1.54203e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542028
Ave neighs/atom = 385.507
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 = 312.667482963523, Press = 3.86989365335427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13652.192   -13652.192   -13814.896   -13814.896    314.76186    314.76186    47671.666    47671.666   -965.94917   -965.94917 
   10000   -13657.099   -13657.099   -13817.155   -13817.155    309.64098    309.64098    47605.181    47605.181    701.23776    701.23776 
Loop time of 49.9477 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.730 ns/day, 13.874 hours/ns, 20.021 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.467     | 49.467     | 49.467     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13538    | 0.13538    | 0.13538    |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3239     | 0.3239     | 0.3239     |   0.0 |  0.65
Other   |            | 0.02182    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54163e+06 ave 1.54163e+06 max 1.54163e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541632
Ave neighs/atom = 385.408
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 = 312.580031924612, Press = -0.210008640593115
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13657.099   -13657.099   -13817.155   -13817.155    309.64098    309.64098    47605.181    47605.181    701.23776    701.23776 
   11000   -13651.721   -13651.721   -13812.789   -13812.789    311.59763    311.59763    47606.026    47606.026     986.0012     986.0012 
Loop time of 52.3687 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.650 ns/day, 14.547 hours/ns, 19.095 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.006     | 52.006     | 52.006     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085386   | 0.085386   | 0.085386   |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25532    | 0.25532    | 0.25532    |   0.0 |  0.49
Other   |            | 0.02183    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54312e+06 ave 1.54312e+06 max 1.54312e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543122
Ave neighs/atom = 385.781
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 = 312.416322825134, Press = 10.8908088909082
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13651.721   -13651.721   -13812.789   -13812.789    311.59763    311.59763    47606.026    47606.026     986.0012     986.0012 
   12000   -13653.205   -13653.205   -13815.053   -13815.053    313.10666    313.10666     47720.18     47720.18    -2374.242    -2374.242 
Loop time of 44.9617 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.922 ns/day, 12.489 hours/ns, 22.241 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.566     | 44.566     | 44.566     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085177   | 0.085177   | 0.085177   |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26821    | 0.26821    | 0.26821    |   0.0 |  0.60
Other   |            | 0.04189    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54415e+06 ave 1.54415e+06 max 1.54415e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1544154
Ave neighs/atom = 386.038
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 = 312.648719224894, Press = 8.21987312205606
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13653.205   -13653.205   -13815.053   -13815.053    313.10666    313.10666     47720.18     47720.18    -2374.242    -2374.242 
   13000   -13654.076   -13654.076   -13813.833   -13813.833     309.0595     309.0595    47663.242    47663.242    -719.4387    -719.4387 
Loop time of 41.5939 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.077 ns/day, 11.554 hours/ns, 24.042 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.169     | 41.169     | 41.169     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085541   | 0.085541   | 0.085541   |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31729    | 0.31729    | 0.31729    |   0.0 |  0.76
Other   |            | 0.02162    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54011e+06 ave 1.54011e+06 max 1.54011e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540114
Ave neighs/atom = 385.029
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 = 312.450226864605, Press = -5.66749318567531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13654.076   -13654.076   -13813.833   -13813.833     309.0595     309.0595    47663.242    47663.242    -719.4387    -719.4387 
   14000   -13655.342   -13655.342   -13817.557   -13817.557    313.81716    313.81716     47600.25     47600.25    870.45984    870.45984 
Loop time of 44.4788 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.942 ns/day, 12.355 hours/ns, 22.483 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.079     | 44.079     | 44.079     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11485    | 0.11485    | 0.11485    |   0.0 |  0.26
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.26161    | 0.26161    | 0.26161    |   0.0 |  0.59
Other   |            | 0.02289    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54169e+06 ave 1.54169e+06 max 1.54169e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541690
Ave neighs/atom = 385.423
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 = 312.546811407858, Press = 3.74113939323526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13655.342   -13655.342   -13817.557   -13817.557    313.81716    313.81716     47600.25     47600.25    870.45984    870.45984 
   15000   -13649.188   -13649.188   -13813.515   -13813.515    317.90264    317.90264    47648.098    47648.098   -178.42535   -178.42535 
Loop time of 41.4205 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.086 ns/day, 11.506 hours/ns, 24.143 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.067     | 41.067     | 41.067     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084641   | 0.084641   | 0.084641   |   0.0 |  0.20
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24665    | 0.24665    | 0.24665    |   0.0 |  0.60
Other   |            | 0.02175    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54339e+06 ave 1.54339e+06 max 1.54339e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543386
Ave neighs/atom = 385.846
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 = 312.763560402836, Press = 5.24967613527891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13649.188   -13649.188   -13813.515   -13813.515    317.90264    317.90264    47648.098    47648.098   -178.42535   -178.42535 
   16000   -13655.104   -13655.104   -13817.258   -13817.258    313.69982    313.69982    47668.047    47668.047   -992.03623   -992.03623 
Loop time of 44.0286 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.962 ns/day, 12.230 hours/ns, 22.712 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.667     | 43.667     | 43.667     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10116    | 0.10116    | 0.10116    |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.19902    | 0.19902    | 0.19902    |   0.0 |  0.45
Other   |            | 0.06192    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54276e+06 ave 1.54276e+06 max 1.54276e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542758
Ave neighs/atom = 385.69
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 = 312.963732149592, Press = 1.77818174499366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13655.104   -13655.104   -13817.258   -13817.258    313.69982    313.69982    47668.047    47668.047   -992.03623   -992.03623 
   17000   -13655.328   -13655.328   -13815.815   -13815.815      310.473      310.473    47611.556    47611.556    617.75831    617.75831 
Loop time of 45.5267 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.898 ns/day, 12.646 hours/ns, 21.965 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    | 45.103     | 45.103     | 45.103     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10516    | 0.10516    | 0.10516    |   0.0 |  0.23
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.27693    | 0.27693    | 0.27693    |   0.0 |  0.61
Other   |            | 0.04175    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54138e+06 ave 1.54138e+06 max 1.54138e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541380
Ave neighs/atom = 385.345
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 = 313.042362536003, Press = -2.67253311682718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13655.328   -13655.328   -13815.815   -13815.815      310.473      310.473    47611.556    47611.556    617.75831    617.75831 
   18000   -13648.896   -13648.896   -13810.803   -13810.803    313.22015    313.22015    47562.715    47562.715    2355.0328    2355.0328 
Loop time of 43.6649 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.979 ns/day, 12.129 hours/ns, 22.902 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    | 43.32      | 43.32      | 43.32      |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10639    | 0.10639    | 0.10639    |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21691    | 0.21691    | 0.21691    |   0.0 |  0.50
Other   |            | 0.02153    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54341e+06 ave 1.54341e+06 max 1.54341e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543406
Ave neighs/atom = 385.851
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 = 312.984262158211, Press = 5.33757138866312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13648.896   -13648.896   -13810.803   -13810.803    313.22015    313.22015    47562.715    47562.715    2355.0328    2355.0328 
   19000   -13655.358   -13655.358   -13813.038   -13813.038    305.04335    305.04335    47672.632    47672.632   -996.68857   -996.68857 
Loop time of 42.0697 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.054 ns/day, 11.686 hours/ns, 23.770 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.706     | 41.706     | 41.706     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086254   | 0.086254   | 0.086254   |   0.0 |  0.21
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.2552     | 0.2552     | 0.2552     |   0.0 |  0.61
Other   |            | 0.02172    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54564e+06 ave 1.54564e+06 max 1.54564e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1545636
Ave neighs/atom = 386.409
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 = 313.07702109496, Press = 4.82434701695857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13655.358   -13655.358   -13813.038   -13813.038    305.04335    305.04335    47672.632    47672.632   -996.68857   -996.68857 
   20000   -13650.152   -13650.152   -13811.694   -13811.694    312.51263    312.51263    47670.839    47670.839    -796.8291    -796.8291 
Loop time of 42.9475 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.012 ns/day, 11.930 hours/ns, 23.284 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.556     | 42.556     | 42.556     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15345    | 0.15345    | 0.15345    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21678    | 0.21678    | 0.21678    |   0.0 |  0.50
Other   |            | 0.0217     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54157e+06 ave 1.54157e+06 max 1.54157e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541570
Ave neighs/atom = 385.392
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
47637.5246382912

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0