# 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 3.61472986638546*${_u_distance}
variable latticeconst_converted equal 3.61472986638546*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61472986638546
Lattice spacing in x,y,z = 3.61473 3.61473 3.61473
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1473 36.1473 36.1473)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000365973 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 EAM_NN_Johnson_1988_Cu__MO_887933271505_002
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 47231.0436657989    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47231.0436657989/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47231.0436657989/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47231.0436657989/(1*1*${_u_distance})
variable      V0_metal equal 47231.0436657989/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47231.0436657989*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47231.0436657989 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14029.144   -14029.144       -14160       -14160       253.15       253.15    47231.044    47231.044    2959.2753    2959.2753 
    1000   -13981.851   -13981.851   -14114.937   -14114.937    257.46395    257.46395     47768.93     47768.93    134.11081    134.11081 
Loop time of 15.0193 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.753 ns/day, 4.172 hours/ns, 66.581 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.498     | 14.498     | 14.498     |   0.0 | 96.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099422   | 0.099422   | 0.099422   |   0.0 |  0.66
Output  | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 |   0.0 |  0.00
Modify  | 0.38205    | 0.38205    | 0.38205    |   0.0 |  2.54
Other   |            | 0.03968    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  216000 ave 216000 max 216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54
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) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13981.851   -13981.851   -14114.937   -14114.937    257.46395    257.46395     47768.93     47768.93    134.11081    134.11081 
    2000     -13994.2     -13994.2   -14120.027   -14120.027    243.42272    243.42272    47743.521    47743.521   -209.13134   -209.13134 
Loop time of 16.7008 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.173 ns/day, 4.639 hours/ns, 59.877 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.035     | 16.035     | 16.035     |   0.0 | 96.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11668    | 0.11668    | 0.11668    |   0.0 |  0.70
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.50957    | 0.50957    | 0.50957    |   0.0 |  3.05
Other   |            | 0.03973    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5301 ave 5301 max 5301 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:  218752 ave 218752 max 218752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218752
Ave neighs/atom = 54.688
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) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000     -13994.2     -13994.2   -14120.027   -14120.027    243.42272    243.42272    47743.521    47743.521   -209.13134   -209.13134 
    3000   -13984.586   -13984.586    -14116.48    -14116.48    255.15614    255.15614    47746.455    47746.455    276.47069    276.47069 
Loop time of 16.4478 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.253 ns/day, 4.569 hours/ns, 60.798 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.722     | 15.722     | 15.722     |   0.0 | 95.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15667    | 0.15667    | 0.15667    |   0.0 |  0.95
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.49925    | 0.49925    | 0.49925    |   0.0 |  3.04
Other   |            | 0.0696     |            |       |  0.42

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5321 ave 5321 max 5321 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:  218520 ave 218520 max 218520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218520
Ave neighs/atom = 54.63
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) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13984.586   -13984.586    -14116.48    -14116.48    255.15614    255.15614    47746.455    47746.455    276.47069    276.47069 
    4000   -13987.639   -13987.639   -14118.323   -14118.323    252.81678    252.81678    47729.754    47729.754    460.85732    460.85732 
Loop time of 16.8078 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.140 ns/day, 4.669 hours/ns, 59.496 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.434     | 16.434     | 16.434     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056562   | 0.056562   | 0.056562   |   0.0 |  0.34
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.27755    | 0.27755    | 0.27755    |   0.0 |  1.65
Other   |            | 0.04007    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5372 ave 5372 max 5372 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:  218240 ave 218240 max 218240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218240
Ave neighs/atom = 54.56
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) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13987.639   -13987.639   -14118.323   -14118.323    252.81678    252.81678    47729.754    47729.754    460.85732    460.85732 
    5000   -13990.444   -13990.444   -14120.654   -14120.654    251.90044    251.90044    47741.936    47741.936    108.66103    108.66103 
Loop time of 16.4827 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.242 ns/day, 4.579 hours/ns, 60.670 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.064     | 16.064     | 16.064     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07686    | 0.07686    | 0.07686    |   0.0 |  0.47
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.30256    | 0.30256    | 0.30256    |   0.0 |  1.84
Other   |            | 0.03968    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5331 ave 5331 max 5331 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:  218336 ave 218336 max 218336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218336
Ave neighs/atom = 54.584
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.249775392831, Press = -205.863362569345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13990.444   -13990.444   -14120.654   -14120.654    251.90044    251.90044    47741.936    47741.936    108.66103    108.66103 
    6000   -13983.071   -13983.071   -14115.254   -14115.254    255.71758    255.71758    47767.988    47767.988   -352.88405   -352.88405 
Loop time of 16.4897 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.240 ns/day, 4.580 hours/ns, 60.644 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.848     | 15.848     | 15.848     |   0.0 | 96.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17714    | 0.17714    | 0.17714    |   0.0 |  1.07
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.40528    | 0.40528    | 0.40528    |   0.0 |  2.46
Other   |            | 0.05956    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5343 ave 5343 max 5343 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:  218546 ave 218546 max 218546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218546
Ave neighs/atom = 54.6365
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.280234375487, Press = -21.552381335938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13983.071   -13983.071   -14115.254   -14115.254    255.71758    255.71758    47767.988    47767.988   -352.88405   -352.88405 
    7000   -13992.275   -13992.275   -14120.987   -14120.987    249.00049    249.00049    47757.514    47757.514   -440.29932   -440.29932 
Loop time of 16.8464 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.129 ns/day, 4.680 hours/ns, 59.360 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.326     | 16.326     | 16.326     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076678   | 0.076678   | 0.076678   |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3836     | 0.3836     | 0.3836     |   0.0 |  2.28
Other   |            | 0.05978    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5335 ave 5335 max 5335 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:  218092 ave 218092 max 218092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218092
Ave neighs/atom = 54.523
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.072730268121, Press = 10.771748124247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13992.275   -13992.275   -14120.987   -14120.987    249.00049    249.00049    47757.514    47757.514   -440.29932   -440.29932 
    8000     -13989.3     -13989.3   -14121.194   -14121.194     255.1591     255.1591    47684.215    47684.215    1643.6571    1643.6571 
Loop time of 16.5744 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.213 ns/day, 4.604 hours/ns, 60.334 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.017     | 16.017     | 16.017     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043002   | 0.043002   | 0.043002   |   0.0 |  0.26
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46434    | 0.46434    | 0.46434    |   0.0 |  2.80
Other   |            | 0.04984    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5336 ave 5336 max 5336 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:  218548 ave 218548 max 218548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218548
Ave neighs/atom = 54.637
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.220759230554, Press = -0.583315801009951
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000     -13989.3     -13989.3   -14121.194   -14121.194     255.1591     255.1591    47684.215    47684.215    1643.6571    1643.6571 
    9000   -13986.974   -13986.974   -14117.964   -14117.964    253.40882    253.40882    47752.304    47752.304    -128.2829    -128.2829 
Loop time of 15.7108 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.499 ns/day, 4.364 hours/ns, 63.650 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.126     | 15.126     | 15.126     |   0.0 | 96.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096557   | 0.096557   | 0.096557   |   0.0 |  0.61
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.46877    | 0.46877    | 0.46877    |   0.0 |  2.98
Other   |            | 0.01946    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5262 ave 5262 max 5262 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:  218512 ave 218512 max 218512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218512
Ave neighs/atom = 54.628
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.864288110865, Press = -13.774136379388
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13986.974   -13986.974   -14117.964   -14117.964    253.40882    253.40882    47752.304    47752.304    -128.2829    -128.2829 
   10000   -13983.219   -13983.219   -14116.547   -14116.547     257.9324     257.9324    47808.388    47808.388   -1438.5421   -1438.5421 
Loop time of 16.3774 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.276 ns/day, 4.549 hours/ns, 61.060 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.949     | 15.949     | 15.949     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036376   | 0.036376   | 0.036376   |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37289    | 0.37289    | 0.37289    |   0.0 |  2.28
Other   |            | 0.01934    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5280 ave 5280 max 5280 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:  218264 ave 218264 max 218264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218264
Ave neighs/atom = 54.566
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.098057411403, Press = -2.19762870377681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13983.219   -13983.219   -14116.547   -14116.547     257.9324     257.9324    47808.388    47808.388   -1438.5421   -1438.5421 
   11000   -13988.866   -13988.866   -14118.724   -14118.724     251.2173     251.2173    47746.015    47746.015   -5.2215289   -5.2215289 
Loop time of 15.2172 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.678 ns/day, 4.227 hours/ns, 65.715 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.648     | 14.648     | 14.648     |   0.0 | 96.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096575   | 0.096575   | 0.096575   |   0.0 |  0.63
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.40333    | 0.40333    | 0.40333    |   0.0 |  2.65
Other   |            | 0.06963    |            |       |  0.46

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5295 ave 5295 max 5295 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:  218190 ave 218190 max 218190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218190
Ave neighs/atom = 54.5475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.16135740285, Press = 2.76425315246946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13988.866   -13988.866   -14118.724   -14118.724     251.2173     251.2173    47746.015    47746.015   -5.2215289   -5.2215289 
   12000   -13990.337   -13990.337   -14121.052   -14121.052    252.87578    252.87578    47729.793    47729.793    396.98123    396.98123 
Loop time of 16.0207 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.393 ns/day, 4.450 hours/ns, 62.419 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.295     | 15.295     | 15.295     |   0.0 | 95.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20163    | 0.20163    | 0.20163    |   0.0 |  1.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50427    | 0.50427    | 0.50427    |   0.0 |  3.15
Other   |            | 0.01975    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5261 ave 5261 max 5261 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:  218182 ave 218182 max 218182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218182
Ave neighs/atom = 54.5455
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.173878108713, Press = -1.19764633443256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13990.337   -13990.337   -14121.052   -14121.052    252.87578    252.87578    47729.793    47729.793    396.98123    396.98123 
   13000    -13989.75    -13989.75   -14120.107   -14120.107    252.18362    252.18362    47751.739    47751.739   -205.68076   -205.68076 
Loop time of 15.0709 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.733 ns/day, 4.186 hours/ns, 66.353 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.643     | 14.643     | 14.643     |   0.0 | 97.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066285   | 0.066285   | 0.066285   |   0.0 |  0.44
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32219    | 0.32219    | 0.32219    |   0.0 |  2.14
Other   |            | 0.03934    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5267 ave 5267 max 5267 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:  218352 ave 218352 max 218352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218352
Ave neighs/atom = 54.588
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.11326399106, Press = -4.30836132188825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -13989.75    -13989.75   -14120.107   -14120.107    252.18362    252.18362    47751.739    47751.739   -205.68076   -205.68076 
   14000   -13991.926   -13991.926   -14120.081   -14120.081    247.92588    247.92588    47756.308    47756.308   -505.74024   -505.74024 
Loop time of 14.6183 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.910 ns/day, 4.061 hours/ns, 68.407 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    | 14.034     | 14.034     | 14.034     |   0.0 | 96.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056696   | 0.056696   | 0.056696   |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48736    | 0.48736    | 0.48736    |   0.0 |  3.33
Other   |            | 0.03981    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5324 ave 5324 max 5324 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:  218256 ave 218256 max 218256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218256
Ave neighs/atom = 54.564
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.109829573883, Press = 1.19788451197209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13991.926   -13991.926   -14120.081   -14120.081    247.92588    247.92588    47756.308    47756.308   -505.74024   -505.74024 
   15000    -13990.91    -13990.91   -14119.403   -14119.403    248.57806    248.57806    47741.781    47741.781    203.57292    203.57292 
Loop time of 14.9536 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.778 ns/day, 4.154 hours/ns, 66.874 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.323     | 14.323     | 14.323     |   0.0 | 95.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17658    | 0.17658    | 0.17658    |   0.0 |  1.18
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.435      | 0.435      | 0.435      |   0.0 |  2.91
Other   |            | 0.0194     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5329 ave 5329 max 5329 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:  218208 ave 218208 max 218208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218208
Ave neighs/atom = 54.552
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.009261314339, Press = -1.2654332708435
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13990.91    -13990.91   -14119.403   -14119.403    248.57806    248.57806    47741.781    47741.781    203.57292    203.57292 
   16000   -13986.437   -13986.437   -14116.649   -14116.649    251.90343    251.90343    47766.595    47766.595   -323.29556   -323.29556 
Loop time of 13.9008 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.215 ns/day, 3.861 hours/ns, 71.938 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.395     | 13.395     | 13.395     |   0.0 | 96.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036724   | 0.036724   | 0.036724   |   0.0 |  0.26
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41953    | 0.41953    | 0.41953    |   0.0 |  3.02
Other   |            | 0.04995    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5359 ave 5359 max 5359 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:  218552 ave 218552 max 218552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218552
Ave neighs/atom = 54.638
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.009166899927, Press = 0.549639026618415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13986.437   -13986.437   -14116.649   -14116.649    251.90343    251.90343    47766.595    47766.595   -323.29556   -323.29556 
   17000   -13986.524   -13986.524   -14116.759   -14116.759    251.94857    251.94857    47737.124    47737.124    310.30873    310.30873 
Loop time of 13.3962 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.450 ns/day, 3.721 hours/ns, 74.648 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.988     | 12.988     | 12.988     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056396   | 0.056396   | 0.056396   |   0.0 |  0.42
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33279    | 0.33279    | 0.33279    |   0.0 |  2.48
Other   |            | 0.01937    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5285 ave 5285 max 5285 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:  218242 ave 218242 max 218242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218242
Ave neighs/atom = 54.5605
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.093071805992, Press = -1.61131599524181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13986.524   -13986.524   -14116.759   -14116.759    251.94857    251.94857    47737.124    47737.124    310.30873    310.30873 
   18000   -13987.292   -13987.292    -14115.04    -14115.04    247.13636    247.13636    47800.278    47800.278   -1115.8231   -1115.8231 
Loop time of 13.9831 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.179 ns/day, 3.884 hours/ns, 71.515 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.401     | 13.401     | 13.401     |   0.0 | 95.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056772   | 0.056772   | 0.056772   |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50558    | 0.50558    | 0.50558    |   0.0 |  3.62
Other   |            | 0.01997    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5309 ave 5309 max 5309 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:  218162 ave 218162 max 218162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218162
Ave neighs/atom = 54.5405
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.986322676749, Press = 0.659313203808907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13987.292   -13987.292    -14115.04    -14115.04    247.13636    247.13636    47800.278    47800.278   -1115.8231   -1115.8231 
   19000   -13993.027   -13993.027   -14122.431   -14122.431    250.33995    250.33995    47703.406    47703.406    929.37215    929.37215 
Loop time of 13.8014 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.260 ns/day, 3.834 hours/ns, 72.456 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.321     | 13.321     | 13.321     |   0.0 | 96.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056743   | 0.056743   | 0.056743   |   0.0 |  0.41
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36368    | 0.36368    | 0.36368    |   0.0 |  2.64
Other   |            | 0.05949    |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5281 ave 5281 max 5281 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:  218144 ave 218144 max 218144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218144
Ave neighs/atom = 54.536
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.962784123236, Press = 0.837728399768561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13993.027   -13993.027   -14122.431   -14122.431    250.33995    250.33995    47703.406    47703.406    929.37215    929.37215 
   20000   -13992.125   -13992.125   -14124.838   -14124.838    256.74226    256.74226    47711.125    47711.125    715.14284    715.14284 
Loop time of 13.69 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.311 ns/day, 3.803 hours/ns, 73.046 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.039     | 13.039     | 13.039     |   0.0 | 95.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13702    | 0.13702    | 0.13702    |   0.0 |  1.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41404    | 0.41404    | 0.41404    |   0.0 |  3.02
Other   |            | 0.09972    |            |       |  0.73

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5270 ave 5270 max 5270 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:  218330 ave 218330 max 218330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218330
Ave neighs/atom = 54.5825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.949372246514, Press = -1.35212750674745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13992.125   -13992.125   -14124.838   -14124.838    256.74226    256.74226    47711.125    47711.125    715.14284    715.14284 
   21000   -13988.712   -13988.712   -14117.858   -14117.858    249.84135    249.84135    47765.569    47765.569   -441.65653   -441.65653 
Loop time of 12.5391 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.890 ns/day, 3.483 hours/ns, 79.750 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    | 12.051     | 12.051     | 12.051     |   0.0 | 96.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086144   | 0.086144   | 0.086144   |   0.0 |  0.69
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38308    | 0.38308    | 0.38308    |   0.0 |  3.06
Other   |            | 0.01928    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5270 ave 5270 max 5270 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:  218480 ave 218480 max 218480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218480
Ave neighs/atom = 54.62
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.968567557239, Press = -3.8942191812817
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13988.712   -13988.712   -14117.858   -14117.858    249.84135    249.84135    47765.569    47765.569   -441.65653   -441.65653 
   22000   -13988.935   -13988.935   -14117.522   -14117.522    248.75897    248.75897    47825.608    47825.608    -2395.215    -2395.215 
Loop time of 12.1533 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.109 ns/day, 3.376 hours/ns, 82.282 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.764     | 11.764     | 11.764     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036134   | 0.036134   | 0.036134   |   0.0 |  0.30
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.30342    | 0.30342    | 0.30342    |   0.0 |  2.50
Other   |            | 0.04975    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5248 ave 5248 max 5248 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:  218244 ave 218244 max 218244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218244
Ave neighs/atom = 54.561
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.933042211065, Press = 0.382501212353303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13988.935   -13988.935   -14117.522   -14117.522    248.75897    248.75897    47825.608    47825.608    -2395.215    -2395.215 
   23000   -13986.627   -13986.627   -14116.935   -14116.935    252.09074    252.09074    47739.088    47739.088    495.81702    495.81702 
Loop time of 12.0812 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.152 ns/day, 3.356 hours/ns, 82.773 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.672     | 11.672     | 11.672     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076397   | 0.076397   | 0.076397   |   0.0 |  0.63
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29374    | 0.29374    | 0.29374    |   0.0 |  2.43
Other   |            | 0.03938    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5288 ave 5288 max 5288 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:  218014 ave 218014 max 218014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218014
Ave neighs/atom = 54.5035
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.894429247246, Press = 0.868718579282789
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13986.627   -13986.627   -14116.935   -14116.935    252.09074    252.09074    47739.088    47739.088    495.81702    495.81702 
   24000   -13984.813   -13984.813   -14115.697   -14115.697    253.20454    253.20454    47745.585    47745.585    176.33424    176.33424 
Loop time of 12.0972 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.142 ns/day, 3.360 hours/ns, 82.664 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.617     | 11.617     | 11.617     |   0.0 | 96.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15712    | 0.15712    | 0.15712    |   0.0 |  1.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30325    | 0.30325    | 0.30325    |   0.0 |  2.51
Other   |            | 0.01953    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5320 ave 5320 max 5320 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:  218316 ave 218316 max 218316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218316
Ave neighs/atom = 54.579
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.862652005008, Press = -0.877640594603522
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13984.813   -13984.813   -14115.697   -14115.697    253.20454    253.20454    47745.585    47745.585    176.33424    176.33424 
   25000   -13985.262   -13985.262   -14116.454   -14116.454     253.8001     253.8001    47769.902    47769.902   -337.10352   -337.10352 
Loop time of 11.9804 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.212 ns/day, 3.328 hours/ns, 83.470 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.582     | 11.582     | 11.582     |   0.0 | 96.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036401   | 0.036401   | 0.036401   |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32232    | 0.32232    | 0.32232    |   0.0 |  2.69
Other   |            | 0.03932    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5331 ave 5331 max 5331 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:  217990 ave 217990 max 217990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217990
Ave neighs/atom = 54.4975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.916921680786, Press = -1.25354727365537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13985.262   -13985.262   -14116.454   -14116.454     253.8001     253.8001    47769.902    47769.902   -337.10352   -337.10352 
   26000   -13985.849   -13985.849   -14117.946   -14117.946    255.55003    255.55003    47766.161    47766.161   -544.65613   -544.65613 
Loop time of 10 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.640 ns/day, 2.778 hours/ns, 100.000 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.6792     | 9.6792     | 9.6792     |   0.0 | 96.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036401   | 0.036401   | 0.036401   |   0.0 |  0.36
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26484    | 0.26484    | 0.26484    |   0.0 |  2.65
Other   |            | 0.01959    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5300 ave 5300 max 5300 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:  218258 ave 218258 max 218258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218258
Ave neighs/atom = 54.5645
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
47748.4007448921

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0