# 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 3.614960163831712*${_u_distance}
variable latticeconst_converted equal 3.614960163831712*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61496016383171
Lattice spacing in x,y,z = 3.61496 3.61496 3.61496
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1496 36.1496 36.1496)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000354052 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_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000
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 47240.071628179    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.071628179/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.071628179/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.071628179/(1*1*${_u_distance})
variable      V0_metal equal 47240.071628179/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47240.071628179*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47240.071628179 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.46629
  ghost atom cutoff = 8.46629
  binsize = 4.23315, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.46629
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14008.447   -14008.447    -14159.98    -14159.98       293.15       293.15    47240.072    47240.072    3426.2247    3426.2247 
    1000     -13835.8     -13835.8   -13992.239   -13992.239    302.64362    302.64362    48629.953    48629.953   -2812.9253   -2812.9253 
Loop time of 34.4651 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.507 ns/day, 9.574 hours/ns, 29.015 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.815     | 33.815     | 33.815     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13326    | 0.13326    | 0.13326    |   0.0 |  0.39
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.39565    | 0.39565    | 0.39565    |   0.0 |  1.15
Other   |            | 0.1216     |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  800000 ave 800000 max 800000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800000
Ave neighs/atom = 200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000     -13835.8     -13835.8   -13992.239   -13992.239    302.64362    302.64362    48629.953    48629.953   -2812.9253   -2812.9253 
    2000   -13853.735   -13853.735   -14001.079   -14001.079    285.04658    285.04658    48468.195    48468.195   -398.96579   -398.96579 
Loop time of 35.8923 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.407 ns/day, 9.970 hours/ns, 27.861 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.41      | 35.41      | 35.41      |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093424   | 0.093424   | 0.093424   |   0.0 |  0.26
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.3674     | 0.3674     | 0.3674     |   0.0 |  1.02
Other   |            | 0.02154    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  819922 ave 819922 max 819922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 819922
Ave neighs/atom = 204.981
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13853.735   -13853.735   -14001.079   -14001.079    285.04658    285.04658    48468.195    48468.195   -398.96579   -398.96579 
    3000   -13843.401   -13843.401   -13997.215   -13997.215    297.56477    297.56477    48507.154    48507.154   -462.25486   -462.25486 
Loop time of 32.3756 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.669 ns/day, 8.993 hours/ns, 30.887 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.913     | 31.913     | 31.913     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093511   | 0.093511   | 0.093511   |   0.0 |  0.29
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.32653    | 0.32653    | 0.32653    |   0.0 |  1.01
Other   |            | 0.0422     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  821984 ave 821984 max 821984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821984
Ave neighs/atom = 205.496
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13843.401   -13843.401   -13997.215   -13997.215    297.56477    297.56477    48507.154    48507.154   -462.25486   -462.25486 
    4000   -13849.338   -13849.338   -13998.138   -13998.138    287.86277    287.86277    48535.946    48535.946   -1565.9124   -1565.9124 
Loop time of 29.6572 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.913 ns/day, 8.238 hours/ns, 33.719 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    | 29.137     | 29.137     | 29.137     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11406    | 0.11406    | 0.11406    |   0.0 |  0.38
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.36488    | 0.36488    | 0.36488    |   0.0 |  1.23
Other   |            | 0.04134    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  821300 ave 821300 max 821300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821300
Ave neighs/atom = 205.325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13849.338   -13849.338   -13998.138   -13998.138    287.86277    287.86277    48535.946    48535.946   -1565.9124   -1565.9124 
    5000   -13845.082   -13845.082   -13996.766   -13996.766    293.44326    293.44326    48463.335    48463.335    714.30523    714.30523 
Loop time of 30.5908 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.824 ns/day, 8.497 hours/ns, 32.690 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.111     | 30.111     | 30.111     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073471   | 0.073471   | 0.073471   |   0.0 |  0.24
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.36487    | 0.36487    | 0.36487    |   0.0 |  1.19
Other   |            | 0.04133    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  821084 ave 821084 max 821084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821084
Ave neighs/atom = 205.271
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 294.710585053598, Press = -66.7659975668606
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13845.082   -13845.082   -13996.766   -13996.766    293.44326    293.44326    48463.335    48463.335    714.30523    714.30523 
    6000    -13849.37    -13849.37   -13998.787   -13998.787    289.05768    289.05768    48474.213    48474.213   -93.715128   -93.715128 
Loop time of 27.3407 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.160 ns/day, 7.595 hours/ns, 36.575 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.914     | 26.914     | 26.914     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062903   | 0.062903   | 0.062903   |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30227    | 0.30227    | 0.30227    |   0.0 |  1.11
Other   |            | 0.06157    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  822168 ave 822168 max 822168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822168
Ave neighs/atom = 205.542
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.865336893971, Press = -35.2942180575606
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -13849.37    -13849.37   -13998.787   -13998.787    289.05768    289.05768    48474.213    48474.213   -93.715128   -93.715128 
    7000   -13844.098   -13844.098   -13994.457   -13994.457    290.87918    290.87918    48481.071    48481.071    535.20384    535.20384 
Loop time of 25.9914 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.324 ns/day, 7.220 hours/ns, 38.474 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.517     | 25.517     | 25.517     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13361    | 0.13361    | 0.13361    |   0.0 |  0.51
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25953    | 0.25953    | 0.25953    |   0.0 |  1.00
Other   |            | 0.08134    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  822170 ave 822170 max 822170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822170
Ave neighs/atom = 205.542
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.179701182504, Press = 7.65078856417339
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13844.098   -13844.098   -13994.457   -13994.457    290.87918    290.87918    48481.071    48481.071    535.20384    535.20384 
    8000   -13849.583   -13849.583   -14000.598   -14000.598    292.14852    292.14852    48518.417    48518.417   -1501.6037   -1501.6037 
Loop time of 27.6525 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.124 ns/day, 7.681 hours/ns, 36.163 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.248     | 27.248     | 27.248     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073204   | 0.073204   | 0.073204   |   0.0 |  0.26
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29036    | 0.29036    | 0.29036    |   0.0 |  1.05
Other   |            | 0.04113    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  822006 ave 822006 max 822006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822006
Ave neighs/atom = 205.501
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.060220009938, Press = -7.76971882353518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13849.583   -13849.583   -14000.598   -14000.598    292.14852    292.14852    48518.417    48518.417   -1501.6037   -1501.6037 
    9000   -13843.756   -13843.756   -13998.196   -13998.196    298.77369    298.77369    48447.697    48447.697    1090.9858    1090.9858 
Loop time of 31.2257 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.767 ns/day, 8.674 hours/ns, 32.025 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.802     | 30.802     | 30.802     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093082   | 0.093082   | 0.093082   |   0.0 |  0.30
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.30896    | 0.30896    | 0.30896    |   0.0 |  0.99
Other   |            | 0.02133    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  820954 ave 820954 max 820954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 820954
Ave neighs/atom = 205.238
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.383483639248, Press = -1.10054174144393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13843.756   -13843.756   -13998.196   -13998.196    298.77369    298.77369    48447.697    48447.697    1090.9858    1090.9858 
   10000   -13843.892   -13843.892    -13996.06    -13996.06    294.37883    294.37883    48490.041    48490.041    126.58092    126.58092 
Loop time of 26.3431 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.280 ns/day, 7.318 hours/ns, 37.961 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.836     | 25.836     | 25.836     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12387    | 0.12387    | 0.12387    |   0.0 |  0.47
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.3618     | 0.3618     | 0.3618     |   0.0 |  1.37
Other   |            | 0.02144    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  822350 ave 822350 max 822350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822350
Ave neighs/atom = 205.588
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 = 293.259746294002, Press = 2.81147583956406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13843.892   -13843.892    -13996.06    -13996.06    294.37883    294.37883    48490.041    48490.041    126.58092    126.58092 
   11000   -13852.528   -13852.528   -14003.003   -14003.003    291.10582    291.10582    48521.357    48521.357   -2016.1172   -2016.1172 
Loop time of 25.5669 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.379 ns/day, 7.102 hours/ns, 39.113 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.202     | 25.202     | 25.202     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07458    | 0.07458    | 0.07458    |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26953    | 0.26953    | 0.26953    |   0.0 |  1.05
Other   |            | 0.0212     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  821506 ave 821506 max 821506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821506
Ave neighs/atom = 205.376
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.156393224092, Press = 1.9980717781616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13852.528   -13852.528   -14003.003   -14003.003    291.10582    291.10582    48521.357    48521.357   -2016.1172   -2016.1172 
   12000   -13844.306   -13844.306    -13998.86    -13998.86    298.99464    298.99464    48579.878    48579.878   -2565.5739   -2565.5739 
Loop time of 28.2045 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.063 ns/day, 7.835 hours/ns, 35.455 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.692     | 27.692     | 27.692     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1133     | 0.1133     | 0.1133     |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31762    | 0.31762    | 0.31762    |   0.0 |  1.13
Other   |            | 0.08144    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  820820 ave 820820 max 820820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 820820
Ave neighs/atom = 205.205
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.018579969606, Press = -9.93345595561818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13844.306   -13844.306    -13998.86    -13998.86    298.99464    298.99464    48579.878    48579.878   -2565.5739   -2565.5739 
   13000   -13849.005   -13849.005   -14000.396   -14000.396    292.87521    292.87521    48454.798    48454.798    239.95348    239.95348 
Loop time of 32.7804 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.636 ns/day, 9.106 hours/ns, 30.506 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.177     | 32.177     | 32.177     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073102   | 0.073102   | 0.073102   |   0.0 |  0.22
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.50907    | 0.50907    | 0.50907    |   0.0 |  1.55
Other   |            | 0.02135    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  820458 ave 820458 max 820458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 820458
Ave neighs/atom = 205.114
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.845104595689, Press = -1.71516025103399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13849.005   -13849.005   -14000.396   -14000.396    292.87521    292.87521    48454.798    48454.798    239.95348    239.95348 
   14000   -13848.964   -13848.964   -13998.684   -13998.684    289.64308    289.64308    48418.974    48418.974    1765.9538    1765.9538 
Loop time of 32.908 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.625 ns/day, 9.141 hours/ns, 30.388 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.426     | 32.426     | 32.426     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11281    | 0.11281    | 0.11281    |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30795    | 0.30795    | 0.30795    |   0.0 |  0.94
Other   |            | 0.06122    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  821808 ave 821808 max 821808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821808
Ave neighs/atom = 205.452
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.708195116947, Press = -0.757751437869686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13848.964   -13848.964   -13998.684   -13998.684    289.64308    289.64308    48418.974    48418.974    1765.9538    1765.9538 
   15000   -13849.269   -13849.269   -13999.736   -13999.736    291.09013    291.09013    48489.986    48489.986   -457.95077   -457.95077 
Loop time of 32.8264 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.632 ns/day, 9.118 hours/ns, 30.463 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.305     | 32.305     | 32.305     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1329     | 0.1329     | 0.1329     |   0.0 |  0.40
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30708    | 0.30708    | 0.30708    |   0.0 |  0.94
Other   |            | 0.08136    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  822780 ave 822780 max 822780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822780
Ave neighs/atom = 205.695
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.794158327249, Press = 2.13740589095233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13849.269   -13849.269   -13999.736   -13999.736    291.09013    291.09013    48489.986    48489.986   -457.95077   -457.95077 
   16000   -13843.866   -13843.866   -13995.612   -13995.612    293.56228    293.56228    48518.671    48518.671   -386.91938   -386.91938 
Loop time of 32.3055 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.674 ns/day, 8.974 hours/ns, 30.955 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.842     | 31.842     | 31.842     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073359   | 0.073359   | 0.073359   |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32874    | 0.32874    | 0.32874    |   0.0 |  1.02
Other   |            | 0.06129    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  821606 ave 821606 max 821606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821606
Ave neighs/atom = 205.401
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.867403416827, Press = 0.235544625783918
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13843.866   -13843.866   -13995.612   -13995.612    293.56228    293.56228    48518.671    48518.671   -386.91938   -386.91938 
   17000   -13847.639   -13847.639   -13996.554   -13996.554    288.08442    288.08442    48439.838    48439.838    1259.2409    1259.2409 
Loop time of 32.3022 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.675 ns/day, 8.973 hours/ns, 30.958 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.837     | 31.837     | 31.837     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11321    | 0.11321    | 0.11321    |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33137    | 0.33137    | 0.33137    |   0.0 |  1.03
Other   |            | 0.02108    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  821572 ave 821572 max 821572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821572
Ave neighs/atom = 205.393
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.966725308394, Press = -1.440967592683
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13847.639   -13847.639   -13996.554   -13996.554    288.08442    288.08442    48439.838    48439.838    1259.2409    1259.2409 
   18000   -13840.279   -13840.279   -13996.073   -13996.073    301.39358    301.39358    48409.758    48409.758    2241.0782    2241.0782 
Loop time of 30.7913 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.806 ns/day, 8.553 hours/ns, 32.477 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.348     | 30.348     | 30.348     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072867   | 0.072867   | 0.072867   |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3496     | 0.3496     | 0.3496     |   0.0 |  1.14
Other   |            | 0.02114    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  822366 ave 822366 max 822366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822366
Ave neighs/atom = 205.591
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.088225095063, Press = -1.66355918170419
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13840.279   -13840.279   -13996.073   -13996.073    301.39358    301.39358    48409.758    48409.758    2241.0782    2241.0782 
   19000   -13848.272   -13848.272   -13996.413   -13996.413    286.58961    286.58961    48451.101    48451.101    857.56215    857.56215 
Loop time of 27.2565 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.170 ns/day, 7.571 hours/ns, 36.688 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.875     | 26.875     | 26.875     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093037   | 0.093037   | 0.093037   |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26707    | 0.26707    | 0.26707    |   0.0 |  0.98
Other   |            | 0.02104    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  822892 ave 822892 max 822892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822892
Ave neighs/atom = 205.723
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.230569250287, Press = 1.90261716299478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13848.272   -13848.272   -13996.413   -13996.413    286.58961    286.58961    48451.101    48451.101    857.56215    857.56215 
   20000   -13842.637   -13842.637   -13996.384   -13996.384    297.43571    297.43571     48512.42     48512.42   -123.97941   -123.97941 
Loop time of 22.9651 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.762 ns/day, 6.379 hours/ns, 43.544 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.698     | 22.698     | 22.698     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052807   | 0.052807   | 0.052807   |   0.0 |  0.23
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.19329    | 0.19329    | 0.19329    |   0.0 |  0.84
Other   |            | 0.02101    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  822136 ave 822136 max 822136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822136
Ave neighs/atom = 205.534
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.290478826937, Press = 1.33507544172607
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13842.637   -13842.637   -13996.384   -13996.384    297.43571    297.43571     48512.42     48512.42   -123.97941   -123.97941 
   21000   -13844.499   -13844.499   -13998.577   -13998.577    298.07379    298.07379     48499.72     48499.72   -464.17563   -464.17563 
Loop time of 25.4335 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.397 ns/day, 7.065 hours/ns, 39.318 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.997     | 24.997     | 24.997     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11332    | 0.11332    | 0.11332    |   0.0 |  0.45
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28143    | 0.28143    | 0.28143    |   0.0 |  1.11
Other   |            | 0.0414     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  821474 ave 821474 max 821474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821474
Ave neighs/atom = 205.369
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.27336928777, Press = -2.67874070293261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13844.499   -13844.499   -13998.577   -13998.577    298.07379    298.07379     48499.72     48499.72   -464.17563   -464.17563 
   22000   -13847.051   -13847.051   -14001.673   -14001.673     299.1255     299.1255    48502.128    48502.128   -1195.0858   -1195.0858 
Loop time of 25.6552 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.368 ns/day, 7.126 hours/ns, 38.978 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    | 25.244     | 25.244     | 25.244     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072912   | 0.072912   | 0.072912   |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3175     | 0.3175     | 0.3175     |   0.0 |  1.24
Other   |            | 0.02118    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  821364 ave 821364 max 821364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821364
Ave neighs/atom = 205.341
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.368651039863, Press = -1.33005108145775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13847.051   -13847.051   -14001.673   -14001.673     299.1255     299.1255    48502.128    48502.128   -1195.0858   -1195.0858 
   23000   -13846.753   -13846.753   -13998.446   -13998.446    293.45975    293.45975    48458.133    48458.133    381.99858    381.99858 
Loop time of 22.9441 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.766 ns/day, 6.373 hours/ns, 43.584 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.586     | 22.586     | 22.586     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09231    | 0.09231    | 0.09231    |   0.0 |  0.40
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24477    | 0.24477    | 0.24477    |   0.0 |  1.07
Other   |            | 0.02089    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  820968 ave 820968 max 820968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 820968
Ave neighs/atom = 205.242
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.405575284809, Press = 0.77443278556943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13846.753   -13846.753   -13998.446   -13998.446    293.45975    293.45975    48458.133    48458.133    381.99858    381.99858 
   24000   -13850.649   -13850.649   -14000.078   -14000.078    289.08083    289.08083    48516.799    48516.799   -1445.1704   -1445.1704 
Loop time of 22.6536 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.814 ns/day, 6.293 hours/ns, 44.143 timesteps/s
72.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.342     | 22.342     | 22.342     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073102   | 0.073102   | 0.073102   |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.21748    | 0.21748    | 0.21748    |   0.0 |  0.96
Other   |            | 0.0212     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  821832 ave 821832 max 821832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821832
Ave neighs/atom = 205.458
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.410363615063, Press = -2.10088419994397
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13850.649   -13850.649   -14000.078   -14000.078    289.08083    289.08083    48516.799    48516.799   -1445.1704   -1445.1704 
   25000   -13845.722   -13845.722   -13997.136   -13997.136    292.92137    292.92137    48436.485    48436.485     1240.872     1240.872 
Loop time of 21.614 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.997 ns/day, 6.004 hours/ns, 46.266 timesteps/s
75.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.312     | 21.312     | 21.312     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05252    | 0.05252    | 0.05252    |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.22823    | 0.22823    | 0.22823    |   0.0 |  1.06
Other   |            | 0.02112    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  821272 ave 821272 max 821272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821272
Ave neighs/atom = 205.318
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.360877526358, Press = -1.58267295105011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13845.722   -13845.722   -13997.136   -13997.136    292.92137    292.92137    48436.485    48436.485     1240.872     1240.872 
   26000   -13848.967   -13848.967   -13998.598   -13998.598    289.47055    289.47055    48521.793    48521.793   -1242.1449   -1242.1449 
Loop time of 23.0325 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.751 ns/day, 6.398 hours/ns, 43.417 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.691     | 22.691     | 22.691     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052861   | 0.052861   | 0.052861   |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26723    | 0.26723    | 0.26723    |   0.0 |  1.16
Other   |            | 0.02111    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  822268 ave 822268 max 822268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822268
Ave neighs/atom = 205.567
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.288045432089, Press = 0.993497054000382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13848.967   -13848.967   -13998.598   -13998.598    289.47055    289.47055    48521.793    48521.793   -1242.1449   -1242.1449 
   27000   -13847.411   -13847.411   -13998.349   -13998.349    291.99928    291.99928    48458.712    48458.712    688.00718    688.00718 
Loop time of 22.3882 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.859 ns/day, 6.219 hours/ns, 44.666 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.983     | 21.983     | 21.983     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095461   | 0.095461   | 0.095461   |   0.0 |  0.43
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.22782    | 0.22782    | 0.22782    |   0.0 |  1.02
Other   |            | 0.0816     |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  821192 ave 821192 max 821192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821192
Ave neighs/atom = 205.298
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.298154500314, Press = -3.19839760170711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13847.411   -13847.411   -13998.349   -13998.349    291.99928    291.99928    48458.712    48458.712    688.00718    688.00718 
   28000   -13847.159   -13847.159   -14000.211   -14000.211    296.08895    296.08895    48507.606    48507.606   -1128.6421   -1128.6421 
Loop time of 22.8869 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.775 ns/day, 6.357 hours/ns, 43.693 timesteps/s
71.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.566     | 22.566     | 22.566     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093124   | 0.093124   | 0.093124   |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20621    | 0.20621    | 0.20621    |   0.0 |  0.90
Other   |            | 0.02138    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  822154 ave 822154 max 822154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822154
Ave neighs/atom = 205.538
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
48480.8451847599

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0