# 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 4.050010219216347*${_u_distance}
variable latticeconst_converted equal 4.050010219216347*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05001021921635
Lattice spacing in x,y,z = 4.05001 4.05001 4.05001
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5001 40.5001 40.5001)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000494003 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.6278633574    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.6278633574/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.6278633574/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.6278633574/(1*1*${_u_distance})
variable      V0_metal equal 66430.6278633574/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.6278633574*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.6278633574 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 = 7.58441
  ghost atom cutoff = 7.58441
  binsize = 3.79221, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.58441
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13408.475   -13408.475   -13560.008   -13560.008       293.15       293.15    66430.628    66430.628    2436.4444    2436.4444 
    1000   -13243.337   -13243.337   -13399.626   -13399.626    302.35312    302.35312    67647.115    67647.115    752.72385    752.72385 
Loop time of 16.7322 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.164 ns/day, 4.648 hours/ns, 59.765 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.346     | 16.346     | 16.346     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040195   | 0.040195   | 0.040195   |   0.0 |  0.24
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.3061     | 0.3061     | 0.3061     |   0.0 |  1.83
Other   |            | 0.04016    |            |       |  0.24

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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13243.337   -13243.337   -13399.626   -13399.626    302.35312    302.35312    67647.115    67647.115    752.72385    752.72385 
    2000   -13256.256   -13256.256   -13406.855   -13406.855    291.34306    291.34306    67630.454    67630.454    288.54078    288.54078 
Loop time of 15.9261 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.425 ns/day, 4.424 hours/ns, 62.790 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    | 15.515     | 15.515     | 15.515     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059934   | 0.059934   | 0.059934   |   0.0 |  0.38
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.31128    | 0.31128    | 0.31128    |   0.0 |  1.95
Other   |            | 0.04026    |            |       |  0.25

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:  418126 ave 418126 max 418126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418126
Ave neighs/atom = 104.531
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13256.256   -13256.256   -13406.855   -13406.855    291.34306    291.34306    67630.454    67630.454    288.54078    288.54078 
    3000   -13249.391   -13249.391   -13403.179   -13403.179    297.51242    297.51242    67691.288    67691.288  -0.61297617  -0.61297617 
Loop time of 19.4635 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.439 ns/day, 5.407 hours/ns, 51.378 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.946     | 18.946     | 18.946     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080173   | 0.080173   | 0.080173   |   0.0 |  0.41
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.39698    | 0.39698    | 0.39698    |   0.0 |  2.04
Other   |            | 0.0406     |            |       |  0.21

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:  417636 ave 417636 max 417636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417636
Ave neighs/atom = 104.409
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13249.391   -13249.391   -13403.179   -13403.179    297.51242    297.51242    67691.288    67691.288  -0.61297617  -0.61297617 
    4000    -13255.68    -13255.68   -13404.129   -13404.129    287.18411    287.18411    67684.054    67684.054   -78.102583   -78.102583 
Loop time of 19.7726 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.370 ns/day, 5.492 hours/ns, 50.575 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.328     | 19.328     | 19.328     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079597   | 0.079597   | 0.079597   |   0.0 |  0.40
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.28489    | 0.28489    | 0.28489    |   0.0 |  1.44
Other   |            | 0.08018    |            |       |  0.41

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:  416828 ave 416828 max 416828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416828
Ave neighs/atom = 104.207
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13255.68    -13255.68   -13404.129   -13404.129    287.18411    287.18411    67684.054    67684.054   -78.102583   -78.102583 
    5000   -13251.083   -13251.083   -13402.894   -13402.894    293.68792    293.68792    67730.233    67730.233   -464.75354   -464.75354 
Loop time of 19.5417 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.421 ns/day, 5.428 hours/ns, 51.173 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.807     | 18.807     | 18.807     |   0.0 | 96.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12944    | 0.12944    | 0.12944    |   0.0 |  0.66
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.5455     | 0.5455     | 0.5455     |   0.0 |  2.79
Other   |            | 0.0602     |            |       |  0.31

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:  416980 ave 416980 max 416980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416980
Ave neighs/atom = 104.245
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 = 294.323689612333, Press = -342.828301814516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13251.083   -13251.083   -13402.894   -13402.894    293.68792    293.68792    67730.233    67730.233   -464.75354   -464.75354 
    6000   -13256.387   -13256.387   -13406.066   -13406.066    289.56391    289.56391    67746.979    67746.979   -1034.9826   -1034.9826 
Loop time of 20.5143 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.212 ns/day, 5.698 hours/ns, 48.747 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.024     | 20.024     | 20.024     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060045   | 0.060045   | 0.060045   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38997    | 0.38997    | 0.38997    |   0.0 |  1.90
Other   |            | 0.04018    |            |       |  0.20

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:  416376 ave 416376 max 416376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416376
Ave neighs/atom = 104.094
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 = 292.848038551607, Press = -20.9484423351448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13256.387   -13256.387   -13406.066   -13406.066    289.56391    289.56391    67746.979    67746.979   -1034.9826   -1034.9826 
    7000   -13250.672   -13250.672   -13401.449   -13401.449    291.68867    291.68867    67798.272    67798.272   -1188.3895   -1188.3895 
Loop time of 20.3635 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.243 ns/day, 5.657 hours/ns, 49.107 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.803     | 19.803     | 19.803     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0799     | 0.0799     | 0.0799     |   0.0 |  0.39
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42083    | 0.42083    | 0.42083    |   0.0 |  2.07
Other   |            | 0.06011    |            |       |  0.30

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:  416082 ave 416082 max 416082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416082
Ave neighs/atom = 104.02
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 = 293.218098309093, Press = -5.54230564948715
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13250.672   -13250.672   -13401.449   -13401.449    291.68867    291.68867    67798.272    67798.272   -1188.3895   -1188.3895 
    8000   -13252.844   -13252.844   -13403.432   -13403.432    291.32361    291.32361    67744.491    67744.491   -714.53127   -714.53127 
Loop time of 20.7398 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.166 ns/day, 5.761 hours/ns, 48.216 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.131     | 20.131     | 20.131     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059637   | 0.059637   | 0.059637   |   0.0 |  0.29
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.42917    | 0.42917    | 0.42917    |   0.0 |  2.07
Other   |            | 0.12       |            |       |  0.58

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:  415666 ave 415666 max 415666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415666
Ave neighs/atom = 103.916
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 = 292.945172092603, Press = 2.54864271413426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13252.844   -13252.844   -13403.432   -13403.432    291.32361    291.32361    67744.491    67744.491   -714.53127   -714.53127 
    9000   -13252.955   -13252.955   -13405.005   -13405.005    294.15149    294.15149    67691.559    67691.559   -185.54021   -185.54021 
Loop time of 20.4931 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.216 ns/day, 5.693 hours/ns, 48.797 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.034     | 20.034     | 20.034     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099912   | 0.099912   | 0.099912   |   0.0 |  0.49
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3191     | 0.3191     | 0.3191     |   0.0 |  1.56
Other   |            | 0.04007    |            |       |  0.20

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:  416206 ave 416206 max 416206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416206
Ave neighs/atom = 104.052
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 = 293.053350278607, Press = 1.27359777801121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13252.955   -13252.955   -13405.005   -13405.005    294.15149    294.15149    67691.559    67691.559   -185.54021   -185.54021 
   10000   -13252.834   -13252.834   -13404.352   -13404.352    293.12165    293.12165    67651.133    67651.133     324.4266     324.4266 
Loop time of 20.0889 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.301 ns/day, 5.580 hours/ns, 49.779 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.618     | 19.618     | 19.618     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080311   | 0.080311   | 0.080311   |   0.0 |  0.40
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.35067    | 0.35067    | 0.35067    |   0.0 |  1.75
Other   |            | 0.04024    |            |       |  0.20

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:  416604 ave 416604 max 416604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416604
Ave neighs/atom = 104.151
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 = 292.959016409221, Press = 1.85223621492624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13252.834   -13252.834   -13404.352   -13404.352    293.12165    293.12165    67651.133    67651.133     324.4266     324.4266 
   11000   -13249.609   -13249.609    -13402.46    -13402.46    295.69965    295.69965    67629.176    67629.176    694.81838    694.81838 
Loop time of 19.0604 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.533 ns/day, 5.295 hours/ns, 52.465 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.569     | 18.569     | 18.569     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059838   | 0.059838   | 0.059838   |   0.0 |  0.31
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.411      | 0.411      | 0.411      |   0.0 |  2.16
Other   |            | 0.02016    |            |       |  0.11

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:  417600 ave 417600 max 417600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417600
Ave neighs/atom = 104.4
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 = 293.067757980004, Press = 0.62168009889816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13249.609   -13249.609    -13402.46    -13402.46    295.69965    295.69965    67629.176    67629.176    694.81838    694.81838 
   12000   -13253.666   -13253.666   -13405.992   -13405.992    294.68327    294.68327    67530.392    67530.392    1584.8424    1584.8424 
Loop time of 18.5933 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.647 ns/day, 5.165 hours/ns, 53.783 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.121     | 18.121     | 18.121     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060469   | 0.060469   | 0.060469   |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35113    | 0.35113    | 0.35113    |   0.0 |  1.89
Other   |            | 0.06021    |            |       |  0.32

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:  418108 ave 418108 max 418108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418108
Ave neighs/atom = 104.527
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 = 293.210684708572, Press = 0.211868322711128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13253.666   -13253.666   -13405.992   -13405.992    294.68327    294.68327    67530.392    67530.392    1584.8424    1584.8424 
   13000    -13255.81    -13255.81    -13407.54    -13407.54    293.53204    293.53204    67569.867    67569.867    1046.1722    1046.1722 
Loop time of 16.9304 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.103 ns/day, 4.703 hours/ns, 59.065 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.538     | 16.538     | 16.538     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039989   | 0.039989   | 0.039989   |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33215    | 0.33215    | 0.33215    |   0.0 |  1.96
Other   |            | 0.02025    |            |       |  0.12

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:  420220 ave 420220 max 420220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 420220
Ave neighs/atom = 105.055
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 = 293.32551273125, Press = -3.79855559508979
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -13255.81    -13255.81    -13407.54    -13407.54    293.53204    293.53204    67569.867    67569.867    1046.1722    1046.1722 
   14000   -13253.089   -13253.089    -13405.81    -13405.81     295.4503     295.4503    67656.594    67656.594    154.89724    154.89724 
Loop time of 17.6249 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.902 ns/day, 4.896 hours/ns, 56.738 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.143     | 17.143     | 17.143     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039984   | 0.039984   | 0.039984   |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38136    | 0.38136    | 0.38136    |   0.0 |  2.16
Other   |            | 0.06011    |            |       |  0.34

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:  419236 ave 419236 max 419236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419236
Ave neighs/atom = 104.809
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 = 293.079444966219, Press = -2.76618737217292
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13253.089   -13253.089    -13405.81    -13405.81     295.4503     295.4503    67656.594    67656.594    154.89724    154.89724 
   15000   -13254.811   -13254.811   -13406.553   -13406.553    293.55537    293.55537    67647.032    67647.032    194.69712    194.69712 
Loop time of 17.0443 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.069 ns/day, 4.735 hours/ns, 58.671 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.618     | 16.618     | 16.618     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10031    | 0.10031    | 0.10031    |   0.0 |  0.59
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28539    | 0.28539    | 0.28539    |   0.0 |  1.67
Other   |            | 0.04009    |            |       |  0.24

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:  417310 ave 417310 max 417310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417310
Ave neighs/atom = 104.328
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 = 293.066059328395, Press = -2.74778094654695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13254.811   -13254.811   -13406.553   -13406.553    293.55537    293.55537    67647.032    67647.032    194.69712    194.69712 
   16000   -13250.175   -13250.175   -13403.195   -13403.195    296.02637    296.02637    67672.401    67672.401     199.7822     199.7822 
Loop time of 17.3738 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.973 ns/day, 4.826 hours/ns, 57.558 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.053     | 17.053     | 17.053     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03929    | 0.03929    | 0.03929    |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26094    | 0.26094    | 0.26094    |   0.0 |  1.50
Other   |            | 0.02016    |            |       |  0.12

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:  417470 ave 417470 max 417470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417470
Ave neighs/atom = 104.368
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 = 293.060740914202, Press = -3.3445028365231
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13250.175   -13250.175   -13403.195   -13403.195    296.02637    296.02637    67672.401    67672.401     199.7822     199.7822 
   17000   -13255.302   -13255.302   -13407.384   -13407.384    294.21214    294.21214     67695.76     67695.76   -454.67957   -454.67957 
Loop time of 15.6098 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.535 ns/day, 4.336 hours/ns, 64.062 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.201     | 15.201     | 15.201     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059453   | 0.059453   | 0.059453   |   0.0 |  0.38
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29071    | 0.29071    | 0.29071    |   0.0 |  1.86
Other   |            | 0.0582     |            |       |  0.37

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:  417242 ave 417242 max 417242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417242
Ave neighs/atom = 104.311
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 = 293.0291682921, Press = -5.12142027667304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13255.302   -13255.302   -13407.384   -13407.384    294.21214    294.21214     67695.76     67695.76   -454.67957   -454.67957 
   18000   -13252.007   -13252.007   -13399.927   -13399.927    286.16083    286.16083    67787.785    67787.785   -960.87697   -960.87697 
Loop time of 16.1897 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.337 ns/day, 4.497 hours/ns, 61.768 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    | 15.818     | 15.818     | 15.818     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079924   | 0.079924   | 0.079924   |   0.0 |  0.49
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2712     | 0.2712     | 0.2712     |   0.0 |  1.68
Other   |            | 0.02081    |            |       |  0.13

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:  416932 ave 416932 max 416932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416932
Ave neighs/atom = 104.233
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 = 292.927060340036, Press = -5.047643432874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13252.007   -13252.007   -13399.927   -13399.927    286.16083    286.16083    67787.785    67787.785   -960.87697   -960.87697 
   19000   -13253.563   -13253.563   -13406.995   -13406.995    296.82515    296.82515    67745.822    67745.822   -912.13926   -912.13926 
Loop time of 14.5561 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.936 ns/day, 4.043 hours/ns, 68.699 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    | 14.227     | 14.227     | 14.227     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039343   | 0.039343   | 0.039343   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27       | 0.27       | 0.27       |   0.0 |  1.85
Other   |            | 0.02009    |            |       |  0.14

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:  415376 ave 415376 max 415376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415376
Ave neighs/atom = 103.844
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 = 293.064768636566, Press = -2.27437518571634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13253.563   -13253.563   -13406.995   -13406.995    296.82515    296.82515    67745.822    67745.822   -912.13926   -912.13926 
   20000   -13248.685   -13248.685   -13401.484   -13401.484    295.59927    295.59927    67733.992    67733.992   -405.71388   -405.71388 
Loop time of 16.1686 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.344 ns/day, 4.491 hours/ns, 61.848 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.692     | 15.692     | 15.692     |   0.0 | 97.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085034   | 0.085034   | 0.085034   |   0.0 |  0.53
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.371      | 0.371      | 0.371      |   0.0 |  2.29
Other   |            | 0.0202     |            |       |  0.12

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:  415684 ave 415684 max 415684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415684
Ave neighs/atom = 103.921
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 = 293.122554720406, Press = -1.35841067744045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13248.685   -13248.685   -13401.484   -13401.484    295.59927    295.59927    67733.992    67733.992   -405.71388   -405.71388 
   21000   -13253.973   -13253.973   -13404.875   -13404.875    291.92997    291.92997    67706.247    67706.247   -397.23159   -397.23159 
Loop time of 13.9482 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.194 ns/day, 3.875 hours/ns, 71.694 timesteps/s
67.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.657     | 13.657     | 13.657     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079435   | 0.079435   | 0.079435   |   0.0 |  0.57
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.19007    | 0.19007    | 0.19007    |   0.0 |  1.36
Other   |            | 0.02122    |            |       |  0.15

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:  416474 ave 416474 max 416474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416474
Ave neighs/atom = 104.118
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 = 293.146262852062, Press = -1.2179460567019
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13253.973   -13253.973   -13404.875   -13404.875    291.92997    291.92997    67706.247    67706.247   -397.23159   -397.23159 
   22000    -13253.54    -13253.54    -13404.37    -13404.37    291.79193    291.79193    67757.435    67757.435   -985.82033   -985.82033 
Loop time of 14.5172 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.952 ns/day, 4.033 hours/ns, 68.884 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.103     | 14.103     | 14.103     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040484   | 0.040484   | 0.040484   |   0.0 |  0.28
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.33275    | 0.33275    | 0.33275    |   0.0 |  2.29
Other   |            | 0.04059    |            |       |  0.28

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:  416914 ave 416914 max 416914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416914
Ave neighs/atom = 104.228
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 = 293.224137450913, Press = -1.17800451186327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -13253.54    -13253.54    -13404.37    -13404.37    291.79193    291.79193    67757.435    67757.435   -985.82033   -985.82033 
   23000   -13247.631   -13247.631   -13397.452   -13397.452    289.83841    289.83841    67852.844    67852.844   -1538.4005   -1538.4005 
Loop time of 14.5482 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.939 ns/day, 4.041 hours/ns, 68.737 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    | 14.197     | 14.197     | 14.197     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079888   | 0.079888   | 0.079888   |   0.0 |  0.55
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.23142    | 0.23142    | 0.23142    |   0.0 |  1.59
Other   |            | 0.04006    |            |       |  0.28

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:  416272 ave 416272 max 416272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416272
Ave neighs/atom = 104.068
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 = 293.275881481035, Press = -0.285212388241113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13247.631   -13247.631   -13397.452   -13397.452    289.83841    289.83841    67852.844    67852.844   -1538.4005   -1538.4005 
   24000   -13252.695   -13252.695   -13406.982   -13406.982    298.47735    298.47735    67782.425    67782.425   -1345.3456   -1345.3456 
Loop time of 12.5647 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.876 ns/day, 3.490 hours/ns, 79.588 timesteps/s
75.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.273     | 12.273     | 12.273     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049661   | 0.049661   | 0.049661   |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22146    | 0.22146    | 0.22146    |   0.0 |  1.76
Other   |            | 0.02039    |            |       |  0.16

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:  414372 ave 414372 max 414372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414372
Ave neighs/atom = 103.593
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
67678.3192271438

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0