# 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 3.975674146413804*${_u_distance}
variable latticeconst_converted equal 3.975674146413804*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.9756741464138
Lattice spacing in x,y,z = 3.97567 3.97567 3.97567
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.7567 39.7567 39.7567)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00048089 secs

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000
pair_coeff    * * Pt
mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 62839.4455989402    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 62839.4455989402/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 62839.4455989402/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 62839.4455989402/(1*1*${_u_distance})
variable      V0_metal equal 62839.4455989402/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 62839.4455989402*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 62839.4455989402 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 = 7.75
  ghost atom cutoff = 7.75
  binsize = 3.875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.75
      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    -21872.65    -21872.65   -22024.183   -22024.183       293.15       293.15    62839.446    62839.446    2575.6652    2575.6652 
    1000   -21713.162   -21713.162   -21865.844   -21865.844    295.37477    295.37477    63224.345    63224.345    5102.4829    5102.4829 
Loop time of 24.8299 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.480 ns/day, 6.897 hours/ns, 40.274 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.211     | 24.211     | 24.211     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079838   | 0.079838   | 0.079838   |   0.0 |  0.32
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.43871    | 0.43871    | 0.43871    |   0.0 |  1.77
Other   |            | 0.1001     |            |       |  0.40

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   -21713.162   -21713.162   -21865.844   -21865.844    295.37477    295.37477    63224.345    63224.345    5102.4829    5102.4829 
    2000   -21729.336   -21729.336   -21879.501   -21879.501     290.5035     290.5035    63341.446    63341.446   -226.76166   -226.76166 
Loop time of 28.4841 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.033 ns/day, 7.912 hours/ns, 35.107 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.694     | 27.694     | 27.694     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16012    | 0.16012    | 0.16012    |   0.0 |  0.56
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.5398     | 0.5398     | 0.5398     |   0.0 |  1.90
Other   |            | 0.0901     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  536118 ave 536118 max 536118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536118
Ave neighs/atom = 134.03
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   -21729.336   -21729.336   -21879.501   -21879.501     290.5035     290.5035    63341.446    63341.446   -226.76166   -226.76166 
    3000   -21716.827   -21716.827   -21870.606   -21870.606    297.49697    297.49697    63379.032    63379.032   -456.47651   -456.47651 
Loop time of 29.0242 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.977 ns/day, 8.062 hours/ns, 34.454 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.441     | 28.441     | 28.441     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079633   | 0.079633   | 0.079633   |   0.0 |  0.27
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.48327    | 0.48327    | 0.48327    |   0.0 |  1.67
Other   |            | 0.02015    |            |       |  0.07

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:  536114 ave 536114 max 536114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536114
Ave neighs/atom = 134.029
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   -21716.827   -21716.827   -21870.606   -21870.606    297.49697    297.49697    63379.032    63379.032   -456.47651   -456.47651 
    4000   -21723.451   -21723.451   -21878.122   -21878.122    299.22221    299.22221    63346.939    63346.939    60.773639    60.773639 
Loop time of 27.4562 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.147 ns/day, 7.627 hours/ns, 36.422 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.901     | 26.901     | 26.901     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12802    | 0.12802    | 0.12802    |   0.0 |  0.47
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.37798    | 0.37798    | 0.37798    |   0.0 |  1.38
Other   |            | 0.04894    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  535978 ave 535978 max 535978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535978
Ave neighs/atom = 133.994
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   -21723.451   -21723.451   -21878.122   -21878.122    299.22221    299.22221    63346.939    63346.939    60.773639    60.773639 
    5000   -21718.908   -21718.908   -21872.816   -21872.816    297.74666    297.74666    63335.549    63335.549    797.39904    797.39904 
Loop time of 28.4202 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.040 ns/day, 7.895 hours/ns, 35.186 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.662     | 27.662     | 27.662     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12136    | 0.12136    | 0.12136    |   0.0 |  0.43
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.47758    | 0.47758    | 0.47758    |   0.0 |  1.68
Other   |            | 0.1597     |            |       |  0.56

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  535944 ave 535944 max 535944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535944
Ave neighs/atom = 133.986
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 = 300.851618904449, Press = -88.6341259133362
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   -21718.908   -21718.908   -21872.816   -21872.816    297.74666    297.74666    63335.549    63335.549    797.39904    797.39904 
    6000   -21725.109   -21725.109   -21875.221   -21875.221     290.4013     290.4013    63386.313    63386.313   -1401.0387   -1401.0387 
Loop time of 28.6256 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.018 ns/day, 7.952 hours/ns, 34.934 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.928     | 27.928     | 27.928     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2002     | 0.2002     | 0.2002     |   0.0 |  0.70
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44931    | 0.44931    | 0.44931    |   0.0 |  1.57
Other   |            | 0.04761    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  535970 ave 535970 max 535970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535970
Ave neighs/atom = 133.993
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 = 294.143511624036, Press = -22.972994823382
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   -21725.109   -21725.109   -21875.221   -21875.221     290.4013     290.4013    63386.313    63386.313   -1401.0387   -1401.0387 
    7000    -21722.98    -21722.98   -21874.892   -21874.892     293.8836     293.8836    63327.449    63327.449    855.82261    855.82261 
Loop time of 28.2631 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.057 ns/day, 7.851 hours/ns, 35.382 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.619     | 27.619     | 27.619     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11976    | 0.11976    | 0.11976    |   0.0 |  0.42
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.48444    | 0.48444    | 0.48444    |   0.0 |  1.71
Other   |            | 0.03972    |            |       |  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:  535938 ave 535938 max 535938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535938
Ave neighs/atom = 133.984
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 = 293.292846909298, Press = 0.40587701479344
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    -21722.98    -21722.98   -21874.892   -21874.892     293.8836     293.8836    63327.449    63327.449    855.82261    855.82261 
    8000   -21726.988   -21726.988   -21877.012   -21877.012    290.23082    290.23082    63329.462    63329.462    444.55429    444.55429 
Loop time of 29.2137 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.958 ns/day, 8.115 hours/ns, 34.231 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.661     | 28.661     | 28.661     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13973    | 0.13973    | 0.13973    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39349    | 0.39349    | 0.39349    |   0.0 |  1.35
Other   |            | 0.01981    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  536048 ave 536048 max 536048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536048
Ave neighs/atom = 134.012
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 = 293.442470208287, Press = 5.2279391516554
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   -21726.988   -21726.988   -21877.012   -21877.012    290.23082    290.23082    63329.462    63329.462    444.55429    444.55429 
    9000   -21721.865   -21721.865   -21874.217   -21874.217    294.73566    294.73566      63378.9      63378.9   -1107.2701   -1107.2701 
Loop time of 28.1366 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.071 ns/day, 7.816 hours/ns, 35.541 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.532     | 27.532     | 27.532     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08005    | 0.08005    | 0.08005    |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.46443    | 0.46443    | 0.46443    |   0.0 |  1.65
Other   |            | 0.05985    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  535940 ave 535940 max 535940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535940
Ave neighs/atom = 133.985
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 = 293.035944255059, Press = -9.09934028981099
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   -21721.865   -21721.865   -21874.217   -21874.217    294.73566    294.73566      63378.9      63378.9   -1107.2701   -1107.2701 
   10000   -21725.751   -21725.751   -21872.769   -21872.769    284.41592    284.41592    63339.544    63339.544    285.24937    285.24937 
Loop time of 27.4739 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.145 ns/day, 7.632 hours/ns, 36.398 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.82      | 26.82      | 26.82      |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11963    | 0.11963    | 0.11963    |   0.0 |  0.44
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.49389    | 0.49389    | 0.49389    |   0.0 |  1.80
Other   |            | 0.03986    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  535838 ave 535838 max 535838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535838
Ave neighs/atom = 133.959
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 = 293.081667852457, Press = -0.645970962584179
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   -21725.751   -21725.751   -21872.769   -21872.769    284.41592    284.41592    63339.544    63339.544    285.24937    285.24937 
   11000   -21721.377   -21721.377   -21874.791   -21874.791    296.79003    296.79003    63331.534    63331.534    674.99942    674.99942 
Loop time of 26.2803 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.288 ns/day, 7.300 hours/ns, 38.051 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.838     | 25.838     | 25.838     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099673   | 0.099673   | 0.099673   |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30258    | 0.30258    | 0.30258    |   0.0 |  1.15
Other   |            | 0.03962    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  535954 ave 535954 max 535954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535954
Ave neighs/atom = 133.988
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 = 292.980687959342, Press = -3.53899847400222
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   -21721.377   -21721.377   -21874.791   -21874.791    296.79003    296.79003    63331.534    63331.534    674.99942    674.99942 
   12000   -21723.425   -21723.425    -21874.58    -21874.58    292.41918    292.41918    63307.924    63307.924    1410.5035    1410.5035 
Loop time of 25.1385 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.437 ns/day, 6.983 hours/ns, 39.780 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.622     | 24.622     | 24.622     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060041   | 0.060041   | 0.060041   |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35641    | 0.35641    | 0.35641    |   0.0 |  1.42
Other   |            | 0.0999     |            |       |  0.40

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:  535914 ave 535914 max 535914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535914
Ave neighs/atom = 133.978
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 = 292.807795865376, Press = 6.39988918699621
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   -21723.425   -21723.425    -21874.58    -21874.58    292.41918    292.41918    63307.924    63307.924    1410.5035    1410.5035 
   13000   -21723.098   -21723.098   -21879.014   -21879.014    301.63053    301.63053    63294.065    63294.065    1847.5863    1847.5863 
Loop time of 24.8778 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.473 ns/day, 6.911 hours/ns, 40.196 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.394     | 24.394     | 24.394     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059654   | 0.059654   | 0.059654   |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40453    | 0.40453    | 0.40453    |   0.0 |  1.63
Other   |            | 0.01968    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  536024 ave 536024 max 536024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536024
Ave neighs/atom = 134.006
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 = 293.022920441834, Press = -1.35224256645357
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   -21723.098   -21723.098   -21879.014   -21879.014    301.63053    301.63053    63294.065    63294.065    1847.5863    1847.5863 
   14000   -21724.568   -21724.568   -21876.266   -21876.266     293.4692     293.4692    63344.493    63344.493    124.69408    124.69408 
Loop time of 25.352 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.408 ns/day, 7.042 hours/ns, 39.445 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.789     | 24.789     | 24.789     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11998    | 0.11998    | 0.11998    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42342    | 0.42342    | 0.42342    |   0.0 |  1.67
Other   |            | 0.01993    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  536046 ave 536046 max 536046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536046
Ave neighs/atom = 134.012
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 = 292.936483471562, Press = 4.28513712874338
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   -21724.568   -21724.568   -21876.266   -21876.266     293.4692     293.4692    63344.493    63344.493    124.69408    124.69408 
   15000   -21719.244   -21719.244   -21873.723   -21873.723    298.85112    298.85112    63386.897    63386.897   -1286.5431   -1286.5431 
Loop time of 24.0086 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.599 ns/day, 6.669 hours/ns, 41.652 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.456     | 23.456     | 23.456     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10004    | 0.10004    | 0.10004    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38235    | 0.38235    | 0.38235    |   0.0 |  1.59
Other   |            | 0.06975    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 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:  535972 ave 535972 max 535972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535972
Ave neighs/atom = 133.993
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 = 292.956851963059, Press = -5.1482446025915
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   -21719.244   -21719.244   -21873.723   -21873.723    298.85112    298.85112    63386.897    63386.897   -1286.5431   -1286.5431 
   16000   -21725.718   -21725.718   -21875.533   -21875.533    289.82832    289.82832    63325.869    63325.869    675.10796    675.10796 
Loop time of 23.8273 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.626 ns/day, 6.619 hours/ns, 41.969 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.365     | 23.365     | 23.365     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09992    | 0.09992    | 0.09992    |   0.0 |  0.42
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.32304    | 0.32304    | 0.32304    |   0.0 |  1.36
Other   |            | 0.03975    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 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:  535870 ave 535870 max 535870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535870
Ave neighs/atom = 133.968
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 = 292.945156100304, Press = 0.115171141209862
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   -21725.718   -21725.718   -21875.533   -21875.533    289.82832    289.82832    63325.869    63325.869    675.10796    675.10796 
   17000   -21716.902   -21716.902   -21869.073   -21869.073     294.3843     294.3843    63375.793    63375.793   -490.50642   -490.50642 
Loop time of 24.0463 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.593 ns/day, 6.680 hours/ns, 41.587 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    | 23.661     | 23.661     | 23.661     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082227   | 0.082227   | 0.082227   |   0.0 |  0.34
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24302    | 0.24302    | 0.24302    |   0.0 |  1.01
Other   |            | 0.05977    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 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:  535944 ave 535944 max 535944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535944
Ave neighs/atom = 133.986
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 = 293.065382558957, Press = -0.44080343401516
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   -21716.902   -21716.902   -21869.073   -21869.073     294.3843     294.3843    63375.793    63375.793   -490.50642   -490.50642 
   18000   -21727.429   -21727.429   -21874.398   -21874.398    284.32129    284.32129    63383.319    63383.319   -1435.1669   -1435.1669 
Loop time of 24.2695 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.560 ns/day, 6.742 hours/ns, 41.204 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.927     | 23.927     | 23.927     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039371   | 0.039371   | 0.039371   |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28354    | 0.28354    | 0.28354    |   0.0 |  1.17
Other   |            | 0.01974    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  535940 ave 535940 max 535940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535940
Ave neighs/atom = 133.985
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 = 293.111481658147, Press = -4.80756134083928
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   -21727.429   -21727.429   -21874.398   -21874.398    284.32129    284.32129    63383.319    63383.319   -1435.1669   -1435.1669 
   19000   -21723.001   -21723.001   -21874.827   -21874.827    293.71776    293.71776    63361.634    63361.634   -391.61439   -391.61439 
Loop time of 24.1725 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.574 ns/day, 6.715 hours/ns, 41.369 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    | 23.578     | 23.578     | 23.578     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18043    | 0.18043    | 0.18043    |   0.0 |  0.75
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39409    | 0.39409    | 0.39409    |   0.0 |  1.63
Other   |            | 0.02       |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  535924 ave 535924 max 535924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535924
Ave neighs/atom = 133.981
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 = 293.017285893206, Press = 0.718462058953816
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   -21723.001   -21723.001   -21874.827   -21874.827    293.71776    293.71776    63361.634    63361.634   -391.61439   -391.61439 
   20000   -21723.272   -21723.272   -21873.641   -21873.641    290.90026    290.90026    63310.032    63310.032    1598.8776    1598.8776 
Loop time of 23.6611 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.652 ns/day, 6.573 hours/ns, 42.263 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.128     | 23.128     | 23.128     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10037    | 0.10037    | 0.10037    |   0.0 |  0.42
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39261    | 0.39261    | 0.39261    |   0.0 |  1.66
Other   |            | 0.03973    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  535920 ave 535920 max 535920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535920
Ave neighs/atom = 133.98
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 = 293.056201567169, Press = -1.82745807098552
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   -21723.272   -21723.272   -21873.641   -21873.641    290.90026    290.90026    63310.032    63310.032    1598.8776    1598.8776 
   21000    -21721.66    -21721.66   -21874.864   -21874.864     296.3825     296.3825    63382.849    63382.849   -1374.6613   -1374.6613 
Loop time of 22.7813 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.793 ns/day, 6.328 hours/ns, 43.896 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.339     | 22.339     | 22.339     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080433   | 0.080433   | 0.080433   |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34217    | 0.34217    | 0.34217    |   0.0 |  1.50
Other   |            | 0.01982    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  536008 ave 536008 max 536008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536008
Ave neighs/atom = 134.002
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 = 293.031683944965, Press = 0.505868691531914
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    -21721.66    -21721.66   -21874.864   -21874.864     296.3825     296.3825    63382.849    63382.849   -1374.6613   -1374.6613 
   22000   -21728.274   -21728.274   -21875.238   -21875.238    284.31133    284.31133     63357.36     63357.36   -427.89192   -427.89192 
Loop time of 22.4143 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.855 ns/day, 6.226 hours/ns, 44.614 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.879     | 21.879     | 21.879     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13012    | 0.13012    | 0.13012    |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36493    | 0.36493    | 0.36493    |   0.0 |  1.63
Other   |            | 0.03996    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  535772 ave 535772 max 535772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535772
Ave neighs/atom = 133.943
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
63349.4937825908

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0