# 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 4.079999989271163*${_u_distance}
variable latticeconst_converted equal 4.079999989271163*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07999998927116
Lattice spacing in x,y,z = 4.08 4.08 4.08
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8 40.8 40.8)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000454903 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Au__MO_559016907324_000
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67917.3114642103    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3114642103/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3114642103/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3114642103/(1*1*${_u_distance})
variable      V0_metal equal 67917.3114642103/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67917.3114642103*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67917.3114642103 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 7.55
  ghost atom cutoff = 7.55
  binsize = 3.775, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.55
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15578.806   -15578.806       -15720       -15720       273.15       273.15    67917.311    67917.311    2220.5616    2220.5616 
    1000   -15420.378   -15420.378   -15562.446   -15562.446    274.84022    274.84022    68681.154    68681.154   -616.51863   -616.51863 
Loop time of 11.8376 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.299 ns/day, 3.288 hours/ns, 84.477 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.484     | 11.484     | 11.484     |   0.0 | 97.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078908   | 0.078908   | 0.078908   |   0.0 |  0.67
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.25574    | 0.25574    | 0.25574    |   0.0 |  2.16
Other   |            | 0.01921    |            |       |  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:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15420.378   -15420.378   -15562.446   -15562.446    274.84022    274.84022    68681.154    68681.154   -616.51863   -616.51863 
    2000   -15442.783   -15442.783   -15575.725   -15575.725    257.18458    257.18458    68576.564    68576.564    285.98068    285.98068 
Loop time of 13.4095 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.443 ns/day, 3.725 hours/ns, 74.574 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.074     | 13.074     | 13.074     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038786   | 0.038786   | 0.038786   |   0.0 |  0.29
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.25712    | 0.25712    | 0.25712    |   0.0 |  1.92
Other   |            | 0.03944    |            |       |  0.29

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:  383512 ave 383512 max 383512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383512
Ave neighs/atom = 95.878
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15442.783   -15442.783   -15575.725   -15575.725    257.18458    257.18458    68576.564    68576.564    285.98068    285.98068 
    3000    -15424.31    -15424.31   -15570.737   -15570.737    283.27304    283.27304    68643.298    68643.298   -383.43564   -383.43564 
Loop time of 12.8382 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.730 ns/day, 3.566 hours/ns, 77.893 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.46      | 12.46      | 12.46      |   0.0 | 97.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099476   | 0.099476   | 0.099476   |   0.0 |  0.77
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.25936    | 0.25936    | 0.25936    |   0.0 |  2.02
Other   |            | 0.01965    |            |       |  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:  383146 ave 383146 max 383146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383146
Ave neighs/atom = 95.7865
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -15424.31    -15424.31   -15570.737   -15570.737    283.27304    283.27304    68643.298    68643.298   -383.43564   -383.43564 
    4000     -15437.1     -15437.1   -15573.011   -15573.011     262.9292     262.9292    68634.008    68634.008   -636.29409   -636.29409 
Loop time of 12.2441 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.056 ns/day, 3.401 hours/ns, 81.672 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.927     | 11.927     | 11.927     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039321   | 0.039321   | 0.039321   |   0.0 |  0.32
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.23799    | 0.23799    | 0.23799    |   0.0 |  1.94
Other   |            | 0.03971    |            |       |  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:  381994 ave 381994 max 381994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381994
Ave neighs/atom = 95.4985
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000     -15437.1     -15437.1   -15573.011   -15573.011     262.9292     262.9292    68634.008    68634.008   -636.29409   -636.29409 
    5000   -15440.362   -15440.362   -15577.982   -15577.982    266.23455    266.23455    68589.256    68589.256   -73.216331   -73.216331 
Loop time of 13.9361 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.200 ns/day, 3.871 hours/ns, 71.756 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.6       | 13.6       | 13.6       |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038911   | 0.038911   | 0.038911   |   0.0 |  0.28
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.27796    | 0.27796    | 0.27796    |   0.0 |  1.99
Other   |            | 0.01959    |            |       |  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:  381648 ave 381648 max 381648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381648
Ave neighs/atom = 95.412
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 = 266.247221156627, Press = 37.9246330455648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15440.362   -15440.362   -15577.982   -15577.982    266.23455    266.23455    68589.256    68589.256   -73.216331   -73.216331 
    6000   -15427.441   -15427.441   -15576.047   -15576.047    287.48838    287.48838    68571.153    68571.153    817.68959    817.68959 
Loop time of 12.1885 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.089 ns/day, 3.386 hours/ns, 82.045 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.848     | 11.848     | 11.848     |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079744   | 0.079744   | 0.079744   |   0.0 |  0.65
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24097    | 0.24097    | 0.24097    |   0.0 |  1.98
Other   |            | 0.01953    |            |       |  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:  382286 ave 382286 max 382286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382286
Ave neighs/atom = 95.5715
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 = 272.555270417706, Press = -12.5396710221272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15427.441   -15427.441   -15576.047   -15576.047    287.48838    287.48838    68571.153    68571.153    817.68959    817.68959 
    7000   -15435.574   -15435.574   -15576.156   -15576.156     271.9661     271.9661    68631.997    68631.997   -792.49975   -792.49975 
Loop time of 13.2782 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.507 ns/day, 3.688 hours/ns, 75.312 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.937     | 12.937     | 12.937     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03913    | 0.03913    | 0.03913    |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28264    | 0.28264    | 0.28264    |   0.0 |  2.13
Other   |            | 0.01967    |            |       |  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:  381692 ave 381692 max 381692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381692
Ave neighs/atom = 95.423
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.990542501694, Press = 13.7189177666595
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15435.574   -15435.574   -15576.156   -15576.156     271.9661     271.9661    68631.997    68631.997   -792.49975   -792.49975 
    8000   -15437.928   -15437.928   -15574.415   -15574.415     264.0429     264.0429    68550.788    68550.788    1249.0613    1249.0613 
Loop time of 12.5466 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.886 ns/day, 3.485 hours/ns, 79.703 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    | 12.187     | 12.187     | 12.187     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038891   | 0.038891   | 0.038891   |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28105    | 0.28105    | 0.28105    |   0.0 |  2.24
Other   |            | 0.03952    |            |       |  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:  381048 ave 381048 max 381048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381048
Ave neighs/atom = 95.262
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 = 272.902383140398, Press = -5.53801387814453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15437.928   -15437.928   -15574.415   -15574.415     264.0429     264.0429    68550.788    68550.788    1249.0613    1249.0613 
    9000   -15434.377   -15434.377    -15576.21    -15576.21    274.38546    274.38546    68673.189    68673.189    -1688.642    -1688.642 
Loop time of 14.5982 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.919 ns/day, 4.055 hours/ns, 68.502 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.188     | 14.188     | 14.188     |   0.0 | 97.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039222   | 0.039222   | 0.039222   |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31535    | 0.31535    | 0.31535    |   0.0 |  2.16
Other   |            | 0.05585    |            |       |  0.38

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:  382734 ave 382734 max 382734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382734
Ave neighs/atom = 95.6835
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 = 273.163352527882, Press = 0.901883449470373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15434.377   -15434.377    -15576.21    -15576.21    274.38546    274.38546    68673.189    68673.189    -1688.642    -1688.642 
   10000   -15426.638   -15426.638   -15572.581   -15572.581    282.33761    282.33761    68581.897    68581.897    839.09165    839.09165 
Loop time of 12.2558 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.050 ns/day, 3.404 hours/ns, 81.594 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.915     | 11.915     | 11.915     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099771   | 0.099771   | 0.099771   |   0.0 |  0.81
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.22113    | 0.22113    | 0.22113    |   0.0 |  1.80
Other   |            | 0.01952    |            |       |  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:  380288 ave 380288 max 380288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380288
Ave neighs/atom = 95.072
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 = 273.158713849574, Press = 1.42759067442717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15426.638   -15426.638   -15572.581   -15572.581    282.33761    282.33761    68581.897    68581.897    839.09165    839.09165 
   11000   -15435.345   -15435.345   -15575.618   -15575.618    271.36916    271.36916    68620.457    68620.457   -503.22872   -503.22872 
Loop time of 12.1279 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.124 ns/day, 3.369 hours/ns, 82.455 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.749     | 11.749     | 11.749     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058712   | 0.058712   | 0.058712   |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28094    | 0.28094    | 0.28094    |   0.0 |  2.32
Other   |            | 0.03945    |            |       |  0.33

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:  382070 ave 382070 max 382070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382070
Ave neighs/atom = 95.5175
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 = 273.368377564459, Press = -0.217639923100247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15435.345   -15435.345   -15575.618   -15575.618    271.36916    271.36916    68620.457    68620.457   -503.22872   -503.22872 
   12000   -15431.792   -15431.792   -15573.179   -15573.179    273.52201    273.52201    68568.623    68568.623    1057.9171    1057.9171 
Loop time of 12.123 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.127 ns/day, 3.368 hours/ns, 82.488 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.783     | 11.783     | 11.783     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038622   | 0.038622   | 0.038622   |   0.0 |  0.32
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.24167    | 0.24167    | 0.24167    |   0.0 |  1.99
Other   |            | 0.05939    |            |       |  0.49

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:  381856 ave 381856 max 381856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381856
Ave neighs/atom = 95.464
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 = 273.191702265534, Press = 1.5042477357093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15431.792   -15431.792   -15573.179   -15573.179    273.52201    273.52201    68568.623    68568.623    1057.9171    1057.9171 
   13000   -15432.382   -15432.382   -15574.041   -15574.041    274.04809    274.04809    68686.546    68686.546    -1846.468    -1846.468 
Loop time of 10.95 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.890 ns/day, 3.042 hours/ns, 91.324 timesteps/s
73.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.7       | 10.7       | 10.7       |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039062   | 0.039062   | 0.039062   |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.19131    | 0.19131    | 0.19131    |   0.0 |  1.75
Other   |            | 0.01987    |            |       |  0.18

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:  382708 ave 382708 max 382708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382708
Ave neighs/atom = 95.677
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 = 273.076286086722, Press = -3.23424393319788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15432.382   -15432.382   -15574.041   -15574.041    274.04809    274.04809    68686.546    68686.546    -1846.468    -1846.468 
   14000   -15431.893   -15431.893   -15575.631   -15575.631    278.07014    278.07014    68556.845    68556.845    1136.9303    1136.9303 
Loop time of 12.6523 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.829 ns/day, 3.515 hours/ns, 79.037 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.228     | 12.228     | 12.228     |   0.0 | 96.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039079   | 0.039079   | 0.039079   |   0.0 |  0.31
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34552    | 0.34552    | 0.34552    |   0.0 |  2.73
Other   |            | 0.03937    |            |       |  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:  380416 ave 380416 max 380416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380416
Ave neighs/atom = 95.104
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 = 273.163367796886, Press = 3.75574215862207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15431.893   -15431.893   -15575.631   -15575.631    278.07014    278.07014    68556.845    68556.845    1136.9303    1136.9303 
   15000   -15435.672   -15435.672   -15575.373   -15575.373    270.26092    270.26092    68610.913    68610.913   -282.21909   -282.21909 
Loop time of 15.2219 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.676 ns/day, 4.228 hours/ns, 65.695 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    | 14.758     | 14.758     | 14.758     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059858   | 0.059858   | 0.059858   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36453    | 0.36453    | 0.36453    |   0.0 |  2.39
Other   |            | 0.03995    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  382462 ave 382462 max 382462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382462
Ave neighs/atom = 95.6155
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 = 273.127461951556, Press = -2.38227446189279
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15435.672   -15435.672   -15575.373   -15575.373    270.26092    270.26092    68610.913    68610.913   -282.21909   -282.21909 
   16000    -15430.04    -15430.04   -15572.091   -15572.091    274.80694    274.80694     68619.63     68619.63   -77.418864   -77.418864 
Loop time of 15.5955 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.540 ns/day, 4.332 hours/ns, 64.121 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.209     | 15.209     | 15.209     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1197     | 0.1197     | 0.1197     |   0.0 |  0.77
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24605    | 0.24605    | 0.24605    |   0.0 |  1.58
Other   |            | 0.02105    |            |       |  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:  381946 ave 381946 max 381946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381946
Ave neighs/atom = 95.4865
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 = 273.166332162724, Press = 1.75637331136482
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -15430.04    -15430.04   -15572.091   -15572.091    274.80694    274.80694     68619.63     68619.63   -77.418864   -77.418864 
   17000   -15436.336   -15436.336   -15575.649   -15575.649    269.51189    269.51189    68627.006    68627.006   -615.55083   -615.55083 
Loop time of 14.0556 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.147 ns/day, 3.904 hours/ns, 71.146 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.627     | 13.627     | 13.627     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099692   | 0.099692   | 0.099692   |   0.0 |  0.71
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30961    | 0.30961    | 0.30961    |   0.0 |  2.20
Other   |            | 0.01979    |            |       |  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:  382102 ave 382102 max 382102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382102
Ave neighs/atom = 95.5255
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 = 273.186601770995, Press = -3.15743821468782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15436.336   -15436.336   -15575.649   -15575.649    269.51189    269.51189    68627.006    68627.006   -615.55083   -615.55083 
   18000   -15429.448   -15429.448   -15571.955   -15571.955    275.68964    275.68964    68580.752    68580.752    826.45205    826.45205 
Loop time of 17.1862 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.027 ns/day, 4.774 hours/ns, 58.186 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.723     | 16.723     | 16.723     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05997    | 0.05997    | 0.05997    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32368    | 0.32368    | 0.32368    |   0.0 |  1.88
Other   |            | 0.08       |            |       |  0.47

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:  381100 ave 381100 max 381100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381100
Ave neighs/atom = 95.275
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 = 273.250806194561, Press = 2.57043738861514
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15429.448   -15429.448   -15571.955   -15571.955    275.68964    275.68964    68580.752    68580.752    826.45205    826.45205 
   19000   -15428.948   -15428.948   -15574.044   -15574.044    280.69795    280.69795    68634.109    68634.109   -670.31242   -670.31242 
Loop time of 18.1785 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.753 ns/day, 5.050 hours/ns, 55.010 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.594     | 17.594     | 17.594     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080339   | 0.080339   | 0.080339   |   0.0 |  0.44
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42436    | 0.42436    | 0.42436    |   0.0 |  2.33
Other   |            | 0.08006    |            |       |  0.44

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:  383178 ave 383178 max 383178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383178
Ave neighs/atom = 95.7945
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 = 273.348015959586, Press = -1.62302362968841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15428.948   -15428.948   -15574.044   -15574.044    280.69795    280.69795    68634.109    68634.109   -670.31242   -670.31242 
   20000   -15434.483   -15434.483   -15572.478   -15572.478    266.96043    266.96043    68613.213    68613.213   -43.693643   -43.693643 
Loop time of 18.7046 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.619 ns/day, 5.196 hours/ns, 53.463 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.184     | 18.184     | 18.184     |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15044    | 0.15044    | 0.15044    |   0.0 |  0.80
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31025    | 0.31025    | 0.31025    |   0.0 |  1.66
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:  381726 ave 381726 max 381726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381726
Ave neighs/atom = 95.4315
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 = 273.251410936445, Press = 2.32120755869891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15434.483   -15434.483   -15572.478   -15572.478    266.96043    266.96043    68613.213    68613.213   -43.693643   -43.693643 
   21000   -15430.782   -15430.782   -15573.435   -15573.435    275.97229    275.97229    68622.104    68622.104   -290.34775   -290.34775 
Loop time of 19.5787 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.413 ns/day, 5.439 hours/ns, 51.076 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.974     | 18.974     | 18.974     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10002    | 0.10002    | 0.10002    |   0.0 |  0.51
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48506    | 0.48506    | 0.48506    |   0.0 |  2.48
Other   |            | 0.01992    |            |       |  0.10

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:  382356 ave 382356 max 382356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382356
Ave neighs/atom = 95.589
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 = 273.28625582757, Press = -1.50613799763144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15430.782   -15430.782   -15573.435   -15573.435    275.97229    275.97229    68622.104    68622.104   -290.34775   -290.34775 
   22000   -15433.645   -15433.645   -15574.969   -15574.969    273.40007    273.40007    68600.666    68600.666    51.653786    51.653786 
Loop time of 18.5117 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.667 ns/day, 5.142 hours/ns, 54.020 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.952     | 17.952     | 17.952     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099858   | 0.099858   | 0.099858   |   0.0 |  0.54
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.41996    | 0.41996    | 0.41996    |   0.0 |  2.27
Other   |            | 0.0397     |            |       |  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:  382348 ave 382348 max 382348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382348
Ave neighs/atom = 95.587
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 = 273.264645473053, Press = 1.36562678138843
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15433.645   -15433.645   -15574.969   -15574.969    273.40007    273.40007    68600.666    68600.666    51.653786    51.653786 
   23000   -15434.149   -15434.149   -15575.102   -15575.102    272.68418    272.68418    68579.836    68579.836    554.55973    554.55973 
Loop time of 19.1308 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.516 ns/day, 5.314 hours/ns, 52.272 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.614     | 18.614     | 18.614     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14039    | 0.14039    | 0.14039    |   0.0 |  0.73
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32688    | 0.32688    | 0.32688    |   0.0 |  1.71
Other   |            | 0.04991    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  381782 ave 381782 max 381782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381782
Ave neighs/atom = 95.4455
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 = 273.193567423947, Press = -0.644920407328803
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15434.149   -15434.149   -15575.102   -15575.102    272.68418    272.68418    68579.836    68579.836    554.55973    554.55973 
   24000   -15435.032   -15435.032    -15574.89    -15574.89    270.56388    270.56388    68628.928    68628.928   -621.81049   -621.81049 
Loop time of 19.8601 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.350 ns/day, 5.517 hours/ns, 50.352 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.314     | 19.314     | 19.314     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080071   | 0.080071   | 0.080071   |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40602    | 0.40602    | 0.40602    |   0.0 |  2.04
Other   |            | 0.0598     |            |       |  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:  382328 ave 382328 max 382328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382328
Ave neighs/atom = 95.582
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 = 273.20701494094, Press = 1.22675943567783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15435.032   -15435.032    -15574.89    -15574.89    270.56388    270.56388    68628.928    68628.928   -621.81049   -621.81049 
   25000   -15432.571   -15432.571   -15574.686   -15574.686    274.92952    274.92952    68561.607    68561.607    1028.5004    1028.5004 
Loop time of 18.9182 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.567 ns/day, 5.255 hours/ns, 52.859 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    | 18.534     | 18.534     | 18.534     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12003    | 0.12003    | 0.12003    |   0.0 |  0.63
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.22396    | 0.22396    | 0.22396    |   0.0 |  1.18
Other   |            | 0.03979    |            |       |  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:  381378 ave 381378 max 381378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381378
Ave neighs/atom = 95.3445
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 = 273.199315019955, Press = -0.223958477129032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -15432.571   -15432.571   -15574.686   -15574.686    274.92952    274.92952    68561.607    68561.607    1028.5004    1028.5004 
   26000   -15431.743   -15431.743   -15572.669   -15572.669     272.6323     272.6323    68655.957    68655.957   -1037.2655   -1037.2655 
Loop time of 19.3111 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.474 ns/day, 5.364 hours/ns, 51.784 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.785     | 18.785     | 18.785     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060794   | 0.060794   | 0.060794   |   0.0 |  0.31
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.44541    | 0.44541    | 0.44541    |   0.0 |  2.31
Other   |            | 0.01992    |            |       |  0.10

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:  382832 ave 382832 max 382832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382832
Ave neighs/atom = 95.708
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 = 273.142260902425, Press = 0.26983227429652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -15431.743   -15431.743   -15572.669   -15572.669     272.6323     272.6323    68655.957    68655.957   -1037.2655   -1037.2655 
   27000   -15435.237   -15435.237   -15575.181   -15575.181    270.72944    270.72944    68572.304    68572.304    694.52363    694.52363 
Loop time of 18.6845 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.624 ns/day, 5.190 hours/ns, 53.520 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.209     | 18.209     | 18.209     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040011   | 0.040011   | 0.040011   |   0.0 |  0.21
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.41496    | 0.41496    | 0.41496    |   0.0 |  2.22
Other   |            | 0.02023    |            |       |  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:  381962 ave 381962 max 381962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381962
Ave neighs/atom = 95.4905
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 = 273.094290007817, Press = 0.891464299424211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -15435.237   -15435.237   -15575.181   -15575.181    270.72944    270.72944    68572.304    68572.304    694.52363    694.52363 
   28000   -15431.736   -15431.736   -15572.523   -15572.523    272.36221    272.36221    68607.118    68607.118    152.87811    152.87811 
Loop time of 18.2654 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.730 ns/day, 5.074 hours/ns, 54.748 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.722     | 17.722     | 17.722     |   0.0 | 97.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13762    | 0.13762    | 0.13762    |   0.0 |  0.75
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34565    | 0.34565    | 0.34565    |   0.0 |  1.89
Other   |            | 0.06006    |            |       |  0.33

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:  382032 ave 382032 max 382032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382032
Ave neighs/atom = 95.508
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 = 273.095726065466, Press = -0.644652049481552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -15431.736   -15431.736   -15572.523   -15572.523    272.36221    272.36221    68607.118    68607.118    152.87811    152.87811 
   29000   -15429.871   -15429.871   -15573.666   -15573.666    278.18088    278.18088    68624.958    68624.958   -318.24521   -318.24521 
Loop time of 19.0452 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.537 ns/day, 5.290 hours/ns, 52.507 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.623     | 18.623     | 18.623     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079519   | 0.079519   | 0.079519   |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30314    | 0.30314    | 0.30314    |   0.0 |  1.59
Other   |            | 0.03982    |            |       |  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:  382402 ave 382402 max 382402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382402
Ave neighs/atom = 95.6005
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
68605.3550991069

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0