# 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 2.8553245961666107*${_u_distance}
variable latticeconst_converted equal 2.8553245961666107*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85532459616661
Lattice spacing in x,y,z = 2.85532 2.85532 2.85532
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000347853 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy ./SM_237089298463_000-files/b'FeCr_d.eam.alloy' Fe
pair_coeff * * eam/fs ./SM_237089298463_000-files/b'FeCr_s.eam.fs' Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23279.1146518723    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1146518723/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1146518723/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1146518723/(1*1*${_u_distance})
variable      V0_metal equal 23279.1146518723/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23279.1146518723*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23279.1146518723 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair eam/fs, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8179.4585   -8179.4585   -8244.8702   -8244.8702       253.15       253.15    23279.115    23279.115     3001.333     3001.333 
    1000   -8110.6183   -8110.6183   -8170.9242   -8170.9242    233.39006    233.39006    23361.168    23361.168   -1161.2538   -1161.2538 
Loop time of 33.8622 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.552 ns/day, 9.406 hours/ns, 29.531 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.435     | 33.435     | 33.435     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18429    | 0.18429    | 0.18429    |   0.0 |  0.54
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.23034    | 0.23034    | 0.23034    |   0.0 |  0.68
Other   |            | 0.01297    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136000 ave 136000 max 136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8110.6183   -8110.6183   -8170.9242   -8170.9242    233.39006    233.39006    23361.168    23361.168   -1161.2538   -1161.2538 
    2000   -8110.1556   -8110.1556    -8178.893    -8178.893      266.021      266.021    23315.253    23315.253    1481.6214    1481.6214 
Loop time of 38.6124 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.238 ns/day, 10.726 hours/ns, 25.898 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.03      | 38.03      | 38.03      |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18527    | 0.18527    | 0.18527    |   0.0 |  0.48
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.32274    | 0.32274    | 0.32274    |   0.0 |  0.84
Other   |            | 0.07445    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5437 ave 5437 max 5437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138693 ave 138693 max 138693 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138693
Ave neighs/atom = 69.3465
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8110.1556   -8110.1556    -8178.893    -8178.893      266.021      266.021    23315.253    23315.253    1481.6214    1481.6214 
    3000   -8111.2536   -8111.2536   -8173.7556   -8173.7556    241.88937    241.88937    23390.584    23390.584   -3051.0765   -3051.0765 
Loop time of 36.6621 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.357 ns/day, 10.184 hours/ns, 27.276 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.042     | 36.042     | 36.042     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12546    | 0.12546    | 0.12546    |   0.0 |  0.34
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.48106    | 0.48106    | 0.48106    |   0.0 |  1.31
Other   |            | 0.01387    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5467 ave 5467 max 5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138458 ave 138458 max 138458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138458
Ave neighs/atom = 69.229
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8111.2536   -8111.2536   -8173.7556   -8173.7556    241.88937    241.88937    23390.584    23390.584   -3051.0765   -3051.0765 
    4000   -8109.5666   -8109.5666    -8176.333    -8176.333    258.39291    258.39291    23357.412    23357.412   -1087.3165   -1087.3165 
Loop time of 36.1848 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.388 ns/day, 10.051 hours/ns, 27.636 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.474     | 35.474     | 35.474     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2156     | 0.2156     | 0.2156     |   0.0 |  0.60
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.39142    | 0.39142    | 0.39142    |   0.0 |  1.08
Other   |            | 0.1034     |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5469 ave 5469 max 5469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138037 ave 138037 max 138037 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138037
Ave neighs/atom = 69.0185
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8109.5666   -8109.5666    -8176.333    -8176.333    258.39291    258.39291    23357.412    23357.412   -1087.3165   -1087.3165 
    5000   -8112.0711   -8112.0711   -8176.7815   -8176.7815    250.43586    250.43586    23327.155    23327.155    1179.8728    1179.8728 
Loop time of 35.9893 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.401 ns/day, 9.997 hours/ns, 27.786 timesteps/s
24.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.28      | 35.28      | 35.28      |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15405    | 0.15405    | 0.15405    |   0.0 |  0.43
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.45156    | 0.45156    | 0.45156    |   0.0 |  1.25
Other   |            | 0.1035     |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5465 ave 5465 max 5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138237 ave 138237 max 138237 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138237
Ave neighs/atom = 69.1185
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.450082874811, Press = 169.087966926225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8112.0711   -8112.0711   -8176.7815   -8176.7815    250.43586    250.43586    23327.155    23327.155    1179.8728    1179.8728 
    6000   -8109.3933   -8109.3933   -8175.8547   -8175.8547    257.21258    257.21258    23358.098    23358.098   -975.39929   -975.39929 
Loop time of 34.4364 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.509 ns/day, 9.566 hours/ns, 29.039 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.788     | 33.788     | 33.788     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22329    | 0.22329    | 0.22329    |   0.0 |  0.65
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.32259    | 0.32259    | 0.32259    |   0.0 |  0.94
Other   |            | 0.1028     |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138221 ave 138221 max 138221 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138221
Ave neighs/atom = 69.1105
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.423428709515, Press = 1.12634635888208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8109.3933   -8109.3933   -8175.8547   -8175.8547    257.21258    257.21258    23358.098    23358.098   -975.39929   -975.39929 
    7000   -8111.3069   -8111.3069   -8176.5917   -8176.5917    252.65879    252.65879    23341.103    23341.103    561.02327    561.02327 
Loop time of 34.8538 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.479 ns/day, 9.682 hours/ns, 28.691 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.304     | 34.304     | 34.304     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15705    | 0.15705    | 0.15705    |   0.0 |  0.45
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28973    | 0.28973    | 0.28973    |   0.0 |  0.83
Other   |            | 0.1029     |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5455 ave 5455 max 5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138283 ave 138283 max 138283 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138283
Ave neighs/atom = 69.1415
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.516606947883, Press = -22.6661663741556
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8111.3069   -8111.3069   -8176.5917   -8176.5917    252.65879    252.65879    23341.103    23341.103    561.02327    561.02327 
    8000    -8111.016    -8111.016   -8175.1215   -8175.1215    248.09512    248.09512    23304.409    23304.409    2634.9802    2634.9802 
Loop time of 34.6627 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.493 ns/day, 9.629 hours/ns, 28.849 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.074     | 34.074     | 34.074     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063052   | 0.063052   | 0.063052   |   0.0 |  0.18
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.51281    | 0.51281    | 0.51281    |   0.0 |  1.48
Other   |            | 0.01278    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138025 ave 138025 max 138025 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138025
Ave neighs/atom = 69.0125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.910754965457, Press = 11.7111741176668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -8111.016    -8111.016   -8175.1215   -8175.1215    248.09512    248.09512    23304.409    23304.409    2634.9802    2634.9802 
    9000   -8107.8236   -8107.8236   -8173.6107   -8173.6107    254.60261    254.60261    23389.608    23389.608   -2740.6988   -2740.6988 
Loop time of 34.815 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.482 ns/day, 9.671 hours/ns, 28.723 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.346     | 34.346     | 34.346     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21059    | 0.21059    | 0.21059    |   0.0 |  0.60
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.24556    | 0.24556    | 0.24556    |   0.0 |  0.71
Other   |            | 0.01254    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5458 ave 5458 max 5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138525 ave 138525 max 138525 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138525
Ave neighs/atom = 69.2625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.29028181792, Press = -2.04485141994421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8107.8236   -8107.8236   -8173.6107   -8173.6107    254.60261    254.60261    23389.608    23389.608   -2740.6988   -2740.6988 
   10000   -8111.8592   -8111.8592    -8176.853    -8176.853    251.53285    251.53285    23351.945    23351.945    -737.3765    -737.3765 
Loop time of 34.4656 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.507 ns/day, 9.574 hours/ns, 29.014 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.999     | 33.999     | 33.999     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062329   | 0.062329   | 0.062329   |   0.0 |  0.18
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.3314     | 0.3314     | 0.3314     |   0.0 |  0.96
Other   |            | 0.07265    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5460 ave 5460 max 5460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138189 ave 138189 max 138189 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138189
Ave neighs/atom = 69.0945
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.413651757236, Press = -11.0817748379598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8111.8592   -8111.8592    -8176.853    -8176.853    251.53285    251.53285    23351.945    23351.945    -737.3765    -737.3765 
   11000   -8112.2397   -8112.2397   -8175.9158   -8175.9158     246.4332     246.4332    23310.688    23310.688    2055.8201    2055.8201 
Loop time of 34.8593 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.479 ns/day, 9.683 hours/ns, 28.687 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.451     | 34.451     | 34.451     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15305    | 0.15305    | 0.15305    |   0.0 |  0.44
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.21202    | 0.21202    | 0.21202    |   0.0 |  0.61
Other   |            | 0.04276    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5457 ave 5457 max 5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138134 ave 138134 max 138134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138134
Ave neighs/atom = 69.067
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.19273366925, Press = 4.04863125957695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8112.2397   -8112.2397   -8175.9158   -8175.9158     246.4332     246.4332    23310.688    23310.688    2055.8201    2055.8201 
   12000   -8110.1703   -8110.1703   -8174.3858   -8174.3858    248.52059    248.52059    23375.318    23375.318   -2384.8699   -2384.8699 
Loop time of 34.9621 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.471 ns/day, 9.712 hours/ns, 28.602 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.398     | 34.398     | 34.398     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15333    | 0.15333    | 0.15333    |   0.0 |  0.44
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.30844    | 0.30844    | 0.30844    |   0.0 |  0.88
Other   |            | 0.1027     |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5462 ave 5462 max 5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138437 ave 138437 max 138437 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138437
Ave neighs/atom = 69.2185
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.360492616628, Press = 0.588569481857632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8110.1703   -8110.1703   -8174.3858   -8174.3858    248.52059    248.52059    23375.318    23375.318   -2384.8699   -2384.8699 
   13000   -8109.9004   -8109.9004   -8177.1144   -8177.1144    260.12502    260.12502    23342.737    23342.737    57.849209    57.849209 
Loop time of 35.0521 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.465 ns/day, 9.737 hours/ns, 28.529 timesteps/s
24.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.473     | 34.473     | 34.473     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062824   | 0.062824   | 0.062824   |   0.0 |  0.18
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.45368    | 0.45368    | 0.45368    |   0.0 |  1.29
Other   |            | 0.06274    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5450 ave 5450 max 5450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138182 ave 138182 max 138182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138182
Ave neighs/atom = 69.091
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.307805310164, Press = -4.14168014888626
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8109.9004   -8109.9004   -8177.1144   -8177.1144    260.12502    260.12502    23342.737    23342.737    57.849209    57.849209 
   14000   -8110.1514   -8110.1514   -8177.1796   -8177.1796     259.4064     259.4064    23338.858    23338.858    149.78075    149.78075 
Loop time of 34.5133 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.503 ns/day, 9.587 hours/ns, 28.974 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.047     | 34.047     | 34.047     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24295    | 0.24295    | 0.24295    |   0.0 |  0.70
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18043    | 0.18043    | 0.18043    |   0.0 |  0.52
Other   |            | 0.04256    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5452 ave 5452 max 5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138133 ave 138133 max 138133 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138133
Ave neighs/atom = 69.0665
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.299677325079, Press = 2.2079508484753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8110.1514   -8110.1514   -8177.1796   -8177.1796     259.4064     259.4064    23338.858    23338.858    149.78075    149.78075 
   15000     -8108.54     -8108.54   -8174.5538   -8174.5538    255.48037    255.48037    23382.363    23382.363   -2110.8151   -2110.8151 
Loop time of 34.4321 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.509 ns/day, 9.564 hours/ns, 29.043 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.809     | 33.809     | 33.809     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21287    | 0.21287    | 0.21287    |   0.0 |  0.62
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.36813    | 0.36813    | 0.36813    |   0.0 |  1.07
Other   |            | 0.04244    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5469 ave 5469 max 5469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138291 ave 138291 max 138291 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138291
Ave neighs/atom = 69.1455
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.179182616547, Press = -3.44191038740864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000     -8108.54     -8108.54   -8174.5538   -8174.5538    255.48037    255.48037    23382.363    23382.363   -2110.8151   -2110.8151 
   16000   -8108.4445   -8108.4445   -8175.1035   -8175.1035    257.97725    257.97725    23324.201    23324.201    1502.5463    1502.5463 
Loop time of 34.5331 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.502 ns/day, 9.593 hours/ns, 28.958 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.066     | 34.066     | 34.066     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15311    | 0.15311    | 0.15311    |   0.0 |  0.44
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.27116    | 0.27116    | 0.27116    |   0.0 |  0.79
Other   |            | 0.04257    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5449 ave 5449 max 5449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138106 ave 138106 max 138106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138106
Ave neighs/atom = 69.053
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.207162501678, Press = -0.414775250414651
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8108.4445   -8108.4445   -8175.1035   -8175.1035    257.97725    257.97725    23324.201    23324.201    1502.5463    1502.5463 
   17000   -8111.2235   -8111.2235   -8176.1746   -8176.1746    251.36762    251.36762    23368.237    23368.237   -1602.0871   -1602.0871 
Loop time of 35.014 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.468 ns/day, 9.726 hours/ns, 28.560 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.335     | 34.335     | 34.335     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21351    | 0.21351    | 0.21351    |   0.0 |  0.61
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.36262    | 0.36262    | 0.36262    |   0.0 |  1.04
Other   |            | 0.1028     |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138380 ave 138380 max 138380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138380
Ave neighs/atom = 69.19
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.257562654288, Press = -2.41164356540327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8111.2235   -8111.2235   -8176.1746   -8176.1746    251.36762    251.36762    23368.237    23368.237   -1602.0871   -1602.0871 
   18000   -8110.0176   -8110.0176   -8176.4432   -8176.4432    257.07375    257.07375    23286.576    23286.576    3929.7083    3929.7083 
Loop time of 34.6765 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.492 ns/day, 9.632 hours/ns, 28.838 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.061     | 34.061     | 34.061     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15276    | 0.15276    | 0.15276    |   0.0 |  0.44
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.38981    | 0.38981    | 0.38981    |   0.0 |  1.12
Other   |            | 0.07242    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5455 ave 5455 max 5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138175 ave 138175 max 138175 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138175
Ave neighs/atom = 69.0875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.445525105083, Press = 0.467426399439927
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8110.0176   -8110.0176   -8176.4432   -8176.4432    257.07375    257.07375    23286.576    23286.576    3929.7083    3929.7083 
   19000   -8107.8861   -8107.8861   -8174.9478   -8174.9478    259.53567    259.53567    23374.125    23374.125   -1849.3444   -1849.3444 
Loop time of 34.5052 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.504 ns/day, 9.585 hours/ns, 28.981 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.039     | 34.039     | 34.039     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092746   | 0.092746   | 0.092746   |   0.0 |  0.27
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.30124    | 0.30124    | 0.30124    |   0.0 |  0.87
Other   |            | 0.07247    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5467 ave 5467 max 5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138584 ave 138584 max 138584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138584
Ave neighs/atom = 69.292
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.488833813144, Press = 3.07110917330564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8107.8861   -8107.8861   -8174.9478   -8174.9478    259.53567    259.53567    23374.125    23374.125   -1849.3444   -1849.3444 
   20000   -8110.9082   -8110.9082   -8177.6193   -8177.6193    258.17872    258.17872    23346.724    23346.724   -362.29643   -362.29643 
Loop time of 33.6225 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.570 ns/day, 9.340 hours/ns, 29.742 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.987     | 32.987     | 32.987     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15283    | 0.15283    | 0.15283    |   0.0 |  0.45
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.40968    | 0.40968    | 0.40968    |   0.0 |  1.22
Other   |            | 0.07257    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5453 ave 5453 max 5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138123 ave 138123 max 138123 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138123
Ave neighs/atom = 69.0615
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.626907006579, Press = -4.31114032110642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8110.9082   -8110.9082   -8177.6193   -8177.6193    258.17872    258.17872    23346.724    23346.724   -362.29643   -362.29643 
   21000   -8108.6872   -8108.6872   -8174.8795   -8174.8795    256.17104    256.17104    23329.714    23329.714    865.01809    865.01809 
Loop time of 34.0003 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.541 ns/day, 9.445 hours/ns, 29.411 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.625     | 33.625     | 33.625     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12286    | 0.12286    | 0.12286    |   0.0 |  0.36
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.23998    | 0.23998    | 0.23998    |   0.0 |  0.71
Other   |            | 0.01225    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5467 ave 5467 max 5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138205 ave 138205 max 138205 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138205
Ave neighs/atom = 69.1025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.66632359196, Press = 0.454129885977388
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8108.6872   -8108.6872   -8174.8795   -8174.8795    256.17104    256.17104    23329.714    23329.714    865.01809    865.01809 
   22000   -8113.0267   -8113.0267   -8178.1091   -8178.1091    251.87562    251.87562    23359.186    23359.186   -1269.9883   -1269.9883 
Loop time of 33.9137 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.548 ns/day, 9.420 hours/ns, 29.487 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.508     | 33.508     | 33.508     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092438   | 0.092438   | 0.092438   |   0.0 |  0.27
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24035    | 0.24035    | 0.24035    |   0.0 |  0.71
Other   |            | 0.0724     |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5457 ave 5457 max 5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138386 ave 138386 max 138386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138386
Ave neighs/atom = 69.193
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.513154255409, Press = 0.620409000641027
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8113.0267   -8113.0267   -8178.1091   -8178.1091    251.87562    251.87562    23359.186    23359.186   -1269.9883   -1269.9883 
   23000   -8110.8372   -8110.8372   -8176.1319   -8176.1319    252.69742    252.69742    23334.641    23334.641    831.86662    831.86662 
Loop time of 34.4128 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.511 ns/day, 9.559 hours/ns, 29.059 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.977     | 33.977     | 33.977     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12235    | 0.12235    | 0.12235    |   0.0 |  0.36
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.301      | 0.301      | 0.301      |   0.0 |  0.87
Other   |            | 0.01229    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5458 ave 5458 max 5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138089 ave 138089 max 138089 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138089
Ave neighs/atom = 69.0445
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.462436889884, Press = -4.14654268785624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8110.8372   -8110.8372   -8176.1319   -8176.1319    252.69742    252.69742    23334.641    23334.641    831.86662    831.86662 
   24000   -8107.5139   -8107.5139   -8174.6883   -8174.6883    259.97155    259.97155    23307.432    23307.432    2950.0463    2950.0463 
Loop time of 34.131 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.531 ns/day, 9.481 hours/ns, 29.299 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.635     | 33.635     | 33.635     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15274    | 0.15274    | 0.15274    |   0.0 |  0.45
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.33115    | 0.33115    | 0.33115    |   0.0 |  0.97
Other   |            | 0.01226    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138120 ave 138120 max 138120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138120
Ave neighs/atom = 69.06
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.440541535371, Press = 3.85444930920849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8107.5139   -8107.5139   -8174.6883   -8174.6883    259.97155    259.97155    23307.432    23307.432    2950.0463    2950.0463 
   25000   -8111.7486   -8111.7486   -8175.7889   -8175.7889     247.8427     247.8427    23371.831    23371.831   -1994.0699   -1994.0699 
Loop time of 33.4904 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.580 ns/day, 9.303 hours/ns, 29.859 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.924     | 32.924     | 32.924     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11264    | 0.11264    | 0.11264    |   0.0 |  0.34
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.41159    | 0.41159    | 0.41159    |   0.0 |  1.23
Other   |            | 0.04229    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5455 ave 5455 max 5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138501 ave 138501 max 138501 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138501
Ave neighs/atom = 69.2505
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.485842445917, Press = 0.00188160090107854
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8111.7486   -8111.7486   -8175.7889   -8175.7889     247.8427     247.8427    23371.831    23371.831   -1994.0699   -1994.0699 
   26000   -8108.2069   -8108.2069   -8176.0186   -8176.0186    262.43816    262.43816    23347.356    23347.356   -413.60071   -413.60071 
Loop time of 31.593 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.735 ns/day, 8.776 hours/ns, 31.653 timesteps/s
26.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.085     | 31.085     | 31.085     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2029     | 0.2029     | 0.2029     |   0.0 |  0.64
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.29195    | 0.29195    | 0.29195    |   0.0 |  0.92
Other   |            | 0.01266    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5467 ave 5467 max 5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138051 ave 138051 max 138051 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138051
Ave neighs/atom = 69.0255
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.58850430131, Press = -2.72873519345229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8108.2069   -8108.2069   -8176.0186   -8176.0186    262.43816    262.43816    23347.356    23347.356   -413.60071   -413.60071 
   27000   -8112.5211   -8112.5211   -8176.1114   -8176.1114    246.10138    246.10138    23324.925    23324.925    1229.9777    1229.9777 
Loop time of 32.3479 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.671 ns/day, 8.986 hours/ns, 30.914 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.972     | 31.972     | 31.972     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15278    | 0.15278    | 0.15278    |   0.0 |  0.47
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.18087    | 0.18087    | 0.18087    |   0.0 |  0.56
Other   |            | 0.04247    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5464 ave 5464 max 5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138203 ave 138203 max 138203 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138203
Ave neighs/atom = 69.1015
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.589318922947, Press = 1.20659631792254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8112.5211   -8112.5211   -8176.1114   -8176.1114    246.10138    246.10138    23324.925    23324.925    1229.9777    1229.9777 
   28000   -8109.8058   -8109.8058   -8174.9398   -8174.9398    252.07527    252.07527    23358.606    23358.606   -1041.2913   -1041.2913 
Loop time of 32.0443 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.696 ns/day, 8.901 hours/ns, 31.207 timesteps/s
26.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.478     | 31.478     | 31.478     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2127     | 0.2127     | 0.2127     |   0.0 |  0.66
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.31135    | 0.31135    | 0.31135    |   0.0 |  0.97
Other   |            | 0.04236    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138308 ave 138308 max 138308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138308
Ave neighs/atom = 69.154
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.516347365741, Press = 0.0199590724160649
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8109.8058   -8109.8058   -8174.9398   -8174.9398    252.07527    252.07527    23358.606    23358.606   -1041.2913   -1041.2913 
   29000   -8109.5773   -8109.5773   -8174.7726   -8174.7726     252.3126     252.3126    23370.788    23370.788   -1847.8435   -1847.8435 
Loop time of 32.5747 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.652 ns/day, 9.049 hours/ns, 30.699 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.944     | 31.944     | 31.944     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27284    | 0.27284    | 0.27284    |   0.0 |  0.84
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.31494    | 0.31494    | 0.31494    |   0.0 |  0.97
Other   |            | 0.04274    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5444 ave 5444 max 5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138194 ave 138194 max 138194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138194
Ave neighs/atom = 69.097
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.485565123445, Press = -1.00596731977486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8109.5773   -8109.5773   -8174.7726   -8174.7726     252.3126     252.3126    23370.788    23370.788   -1847.8435   -1847.8435 
   30000   -8110.4998   -8110.4998   -8175.3926   -8175.3926    251.14191    251.14191    23313.605    23313.605    2024.0157    2024.0157 
Loop time of 32.2658 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.678 ns/day, 8.963 hours/ns, 30.993 timesteps/s
26.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.852     | 31.852     | 31.852     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11214    | 0.11214    | 0.11214    |   0.0 |  0.35
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.25911    | 0.25911    | 0.25911    |   0.0 |  0.80
Other   |            | 0.04244    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5452 ave 5452 max 5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138149 ave 138149 max 138149 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138149
Ave neighs/atom = 69.0745
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.47367378868, Press = -1.10148212410563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8110.4998   -8110.4998   -8175.3926   -8175.3926    251.14191    251.14191    23313.605    23313.605    2024.0157    2024.0157 
   31000   -8108.6255   -8108.6255   -8175.3579   -8175.3579    258.26129    258.26129    23305.718    23305.718    2778.7877    2778.7877 
Loop time of 32.281 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.677 ns/day, 8.967 hours/ns, 30.978 timesteps/s
26.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.805     | 31.805     | 31.805     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09249    | 0.09249    | 0.09249    |   0.0 |  0.29
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34119    | 0.34119    | 0.34119    |   0.0 |  1.06
Other   |            | 0.04246    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138387 ave 138387 max 138387 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138387
Ave neighs/atom = 69.1935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.540362517184, Press = 1.55307646995995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8108.6255   -8108.6255   -8175.3579   -8175.3579    258.26129    258.26129    23305.718    23305.718    2778.7877    2778.7877 
   32000   -8113.2908   -8113.2908   -8177.0308   -8177.0308    246.68053    246.68053    23371.788    23371.788   -2337.7022   -2337.7022 
Loop time of 31.9064 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.708 ns/day, 8.863 hours/ns, 31.342 timesteps/s
26.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.498     | 31.498     | 31.498     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095368   | 0.095368   | 0.095368   |   0.0 |  0.30
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.30086    | 0.30086    | 0.30086    |   0.0 |  0.94
Other   |            | 0.01262    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5468 ave 5468 max 5468 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138511 ave 138511 max 138511 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138511
Ave neighs/atom = 69.2555
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.518064343956, Press = 0.747928676153283
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8113.2908   -8113.2908   -8177.0308   -8177.0308    246.68053    246.68053    23371.788    23371.788   -2337.7022   -2337.7022 
   33000   -8109.6078   -8109.6078   -8174.6277   -8174.6277    251.63368    251.63368     23341.59     23341.59    122.05631    122.05631 
Loop time of 31.4155 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.750 ns/day, 8.727 hours/ns, 31.831 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.051     | 31.051     | 31.051     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12237    | 0.12237    | 0.12237    |   0.0 |  0.39
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.23027    | 0.23027    | 0.23027    |   0.0 |  0.73
Other   |            | 0.01219    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5462 ave 5462 max 5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138052 ave 138052 max 138052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138052
Ave neighs/atom = 69.026
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.435621827603, Press = -2.30621533432602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8109.6078   -8109.6078   -8174.6277   -8174.6277    251.63368    251.63368     23341.59     23341.59    122.05631    122.05631 
   34000   -8114.2759   -8114.2759   -8176.5329   -8176.5329    240.94112    240.94112    23313.952    23313.952    1724.6452    1724.6452 
Loop time of 30.8019 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.805 ns/day, 8.556 hours/ns, 32.466 timesteps/s
27.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.427     | 30.427     | 30.427     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13241    | 0.13241    | 0.13241    |   0.0 |  0.43
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.21034    | 0.21034    | 0.21034    |   0.0 |  0.68
Other   |            | 0.03232    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5469 ave 5469 max 5469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138300 ave 138300 max 138300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138300
Ave neighs/atom = 69.15
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.359472613948, Press = 0.245645508468414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8114.2759   -8114.2759   -8176.5329   -8176.5329    240.94112    240.94112    23313.952    23313.952    1724.6452    1724.6452 
   35000   -8110.0927   -8110.0927   -8176.1173   -8176.1173    255.52237    255.52237    23369.947    23369.947   -1802.7819   -1802.7819 
Loop time of 31.0386 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.784 ns/day, 8.622 hours/ns, 32.218 timesteps/s
27.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.474     | 30.474     | 30.474     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13239    | 0.13239    | 0.13239    |   0.0 |  0.43
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39984    | 0.39984    | 0.39984    |   0.0 |  1.29
Other   |            | 0.03233    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5464 ave 5464 max 5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138466 ave 138466 max 138466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138466
Ave neighs/atom = 69.233
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.331892035803, Press = 1.35613643290097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8110.0927   -8110.0927   -8176.1173   -8176.1173    255.52237    255.52237    23369.947    23369.947   -1802.7819   -1802.7819 
   36000   -8106.8708   -8106.8708   -8172.9598   -8172.9598    255.77131    255.77131    23347.184    23347.184   -254.40907   -254.40907 
Loop time of 32.3951 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.667 ns/day, 8.999 hours/ns, 30.869 timesteps/s
26.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.809     | 31.809     | 31.809     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18255    | 0.18255    | 0.18255    |   0.0 |  0.56
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.39102    | 0.39102    | 0.39102    |   0.0 |  1.21
Other   |            | 0.01234    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5447 ave 5447 max 5447 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138037 ave 138037 max 138037 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138037
Ave neighs/atom = 69.0185
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.341635092996, Press = -2.31130241555633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8106.8708   -8106.8708   -8172.9598   -8172.9598    255.77131    255.77131    23347.184    23347.184   -254.40907   -254.40907 
   37000   -8111.2192   -8111.2192   -8177.2661   -8177.2661    255.60815    255.60815    23319.377    23319.377    1512.5854    1512.5854 
Loop time of 32.4846 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.660 ns/day, 9.024 hours/ns, 30.784 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.978     | 31.978     | 31.978     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11271    | 0.11271    | 0.11271    |   0.0 |  0.35
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.32119    | 0.32119    | 0.32119    |   0.0 |  0.99
Other   |            | 0.07229    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5464 ave 5464 max 5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138551 ave 138551 max 138551 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138551
Ave neighs/atom = 69.2755
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.37840969462, Press = 0.197043715920993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8111.2192   -8111.2192   -8177.2661   -8177.2661    255.60815    255.60815    23319.377    23319.377    1512.5854    1512.5854 
   38000   -8108.4521   -8108.4521   -8174.1003   -8174.1003    254.06524    254.06524    23342.291    23342.291    356.83963    356.83963 
Loop time of 31.8584 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.712 ns/day, 8.850 hours/ns, 31.389 timesteps/s
27.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.513     | 31.513     | 31.513     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063551   | 0.063551   | 0.063551   |   0.0 |  0.20
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2398     | 0.2398     | 0.2398     |   0.0 |  0.75
Other   |            | 0.04243    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5467 ave 5467 max 5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138337 ave 138337 max 138337 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138337
Ave neighs/atom = 69.1685
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.434113974028, Press = -0.0160627611751912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8108.4521   -8108.4521   -8174.1003   -8174.1003    254.06524    254.06524    23342.291    23342.291    356.83963    356.83963 
   39000   -8108.9795   -8108.9795   -8174.8987   -8174.8987    255.11411    255.11411    23343.673    23343.673   -315.59216   -315.59216 
Loop time of 30.4888 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.834 ns/day, 8.469 hours/ns, 32.799 timesteps/s
28.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.033     | 30.033     | 30.033     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20255    | 0.20255    | 0.20255    |   0.0 |  0.66
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.2409     | 0.2409     | 0.2409     |   0.0 |  0.79
Other   |            | 0.01253    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5468 ave 5468 max 5468 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138364 ave 138364 max 138364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138364
Ave neighs/atom = 69.182
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.408965135228, Press = 0.401912670720952
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -8108.9795   -8108.9795   -8174.8987   -8174.8987    255.11411    255.11411    23343.673    23343.673   -315.59216   -315.59216 
   40000   -8110.0554   -8110.0554   -8176.2391   -8176.2391     256.1376     256.1376    23350.164    23350.164    -399.7287    -399.7287 
Loop time of 29.7157 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.908 ns/day, 8.254 hours/ns, 33.652 timesteps/s
28.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.279     | 29.279     | 29.279     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092688   | 0.092688   | 0.092688   |   0.0 |  0.31
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.33151    | 0.33151    | 0.33151    |   0.0 |  1.12
Other   |            | 0.0123     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5462 ave 5462 max 5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138287 ave 138287 max 138287 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138287
Ave neighs/atom = 69.1435
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.357728793169, Press = -0.265004726358682
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -8110.0554   -8110.0554   -8176.2391   -8176.2391     256.1376     256.1376    23350.164    23350.164    -399.7287    -399.7287 
   41000    -8107.867    -8107.867   -8176.2794   -8176.2794    264.76318    264.76318     23353.25     23353.25   -618.69842   -618.69842 
Loop time of 28.8138 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.999 ns/day, 8.004 hours/ns, 34.706 timesteps/s
29.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.449     | 28.449     | 28.449     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052535   | 0.052535   | 0.052535   |   0.0 |  0.18
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.24984    | 0.24984    | 0.24984    |   0.0 |  0.87
Other   |            | 0.06237    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5459 ave 5459 max 5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138142 ave 138142 max 138142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138142
Ave neighs/atom = 69.071
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.334275255108, Press = -0.386974176956568
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000    -8107.867    -8107.867   -8176.2794   -8176.2794    264.76318    264.76318     23353.25     23353.25   -618.69842   -618.69842 
   42000   -8110.3825   -8110.3825    -8175.684    -8175.684    252.72352    252.72352    23333.953    23333.953    572.46295    572.46295 
Loop time of 31.0453 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.783 ns/day, 8.624 hours/ns, 32.211 timesteps/s
27.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.378     | 30.378     | 30.378     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15287    | 0.15287    | 0.15287    |   0.0 |  0.49
Output  | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 |   0.0 |  0.00
Modify  | 0.43168    | 0.43168    | 0.43168    |   0.0 |  1.39
Other   |            | 0.08253    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5458 ave 5458 max 5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138276 ave 138276 max 138276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138276
Ave neighs/atom = 69.138
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.392433952691, Press = -0.105432602710401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -8110.3825   -8110.3825    -8175.684    -8175.684    252.72352    252.72352    23333.953    23333.953    572.46295    572.46295 
   43000   -8109.6074   -8109.6074   -8175.7103   -8175.7103    255.82524    255.82524    23362.927    23362.927   -1475.3872   -1475.3872 
Loop time of 30.1064 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.870 ns/day, 8.363 hours/ns, 33.216 timesteps/s
28.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.791     | 29.791     | 29.791     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082397   | 0.082397   | 0.082397   |   0.0 |  0.27
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20046    | 0.20046    | 0.20046    |   0.0 |  0.67
Other   |            | 0.03252    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5448 ave 5448 max 5448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138245 ave 138245 max 138245 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138245
Ave neighs/atom = 69.1225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.393710707476, Press = -0.224356599634232
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -8109.6074   -8109.6074   -8175.7103   -8175.7103    255.82524    255.82524    23362.927    23362.927   -1475.3872   -1475.3872 
   44000   -8112.2051   -8112.2051   -8178.0208   -8178.0208    254.71337    254.71337    23312.662    23312.662    1891.2894    1891.2894 
Loop time of 30.5588 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.827 ns/day, 8.489 hours/ns, 32.724 timesteps/s
28.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.956     | 29.956     | 29.956     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13297    | 0.13297    | 0.13297    |   0.0 |  0.44
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.45753    | 0.45753    | 0.45753    |   0.0 |  1.50
Other   |            | 0.01274    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5452 ave 5452 max 5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138224 ave 138224 max 138224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138224
Ave neighs/atom = 69.112
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.435649700061, Press = -1.95265910095715
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -8112.2051   -8112.2051   -8178.0208   -8178.0208    254.71337    254.71337    23312.662    23312.662    1891.2894    1891.2894 
   45000   -8109.8984   -8109.8984   -8175.6377   -8175.6377    254.41782    254.41782    23335.692    23335.692    568.63109    568.63109 
Loop time of 28.9846 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.981 ns/day, 8.051 hours/ns, 34.501 timesteps/s
29.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.61      | 28.61      | 28.61      |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072264   | 0.072264   | 0.072264   |   0.0 |  0.25
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.27992    | 0.27992    | 0.27992    |   0.0 |  0.97
Other   |            | 0.0223     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5465 ave 5465 max 5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138311 ave 138311 max 138311 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138311
Ave neighs/atom = 69.1555
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.436635295946, Press = 1.85691565151454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -8109.8984   -8109.8984   -8175.6377   -8175.6377    254.41782    254.41782    23335.692    23335.692    568.63109    568.63109 
   46000   -8112.3736   -8112.3736    -8177.074    -8177.074    250.39738    250.39738    23369.365    23369.365   -1743.5474   -1743.5474 
Loop time of 28.5097 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.031 ns/day, 7.919 hours/ns, 35.076 timesteps/s
29.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.154     | 28.154     | 28.154     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052111   | 0.052111   | 0.052111   |   0.0 |  0.18
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29073    | 0.29073    | 0.29073    |   0.0 |  1.02
Other   |            | 0.0125     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5458 ave 5458 max 5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138348 ave 138348 max 138348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138348
Ave neighs/atom = 69.174
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.378158719918, Press = -0.796129312220334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -8112.3736   -8112.3736    -8177.074    -8177.074    250.39738    250.39738    23369.365    23369.365   -1743.5474   -1743.5474 
   47000   -8109.6503   -8109.6503   -8175.2767   -8175.2767    253.98111    253.98111     23315.22     23315.22    2221.6262    2221.6262 
Loop time of 28.1197 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.073 ns/day, 7.811 hours/ns, 35.562 timesteps/s
30.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.764     | 27.764     | 27.764     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052405   | 0.052405   | 0.052405   |   0.0 |  0.19
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25131    | 0.25131    | 0.25131    |   0.0 |  0.89
Other   |            | 0.05243    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5457 ave 5457 max 5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138025 ave 138025 max 138025 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138025
Ave neighs/atom = 69.0125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.31990640983, Press = -0.943418020123063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -8109.6503   -8109.6503   -8175.2767   -8175.2767    253.98111    253.98111     23315.22     23315.22    2221.6262    2221.6262 
   48000   -8112.1937   -8112.1937    -8177.696    -8177.696    253.50046    253.50046    23347.203    23347.203     -357.374     -357.374 
Loop time of 27.3357 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.161 ns/day, 7.593 hours/ns, 36.582 timesteps/s
31.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.973     | 26.973     | 26.973     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11378    | 0.11378    | 0.11378    |   0.0 |  0.42
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.21423    | 0.21423    | 0.21423    |   0.0 |  0.78
Other   |            | 0.03423    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5457 ave 5457 max 5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138415 ave 138415 max 138415 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138415
Ave neighs/atom = 69.2075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.308157329165, Press = 0.886074223691005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -8112.1937   -8112.1937    -8177.696    -8177.696    253.50046    253.50046    23347.203    23347.203     -357.374     -357.374 
   49000   -8111.3671   -8111.3671   -8175.2638   -8175.2638    247.28654    247.28654    23365.867    23365.867   -1340.9656   -1340.9656 
Loop time of 27.7481 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.114 ns/day, 7.708 hours/ns, 36.038 timesteps/s
30.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.318     | 27.318     | 27.318     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052244   | 0.052244   | 0.052244   |   0.0 |  0.19
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.31558    | 0.31558    | 0.31558    |   0.0 |  1.14
Other   |            | 0.06236    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5466 ave 5466 max 5466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138214 ave 138214 max 138214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138214
Ave neighs/atom = 69.107
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.29539203949, Press = -1.33134868157312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -8111.3671   -8111.3671   -8175.2638   -8175.2638    247.28654    247.28654    23365.867    23365.867   -1340.9656   -1340.9656 
   50000   -8111.3426   -8111.3426     -8176.22     -8176.22    251.08247    251.08247    23308.143    23308.143    2443.4349    2443.4349 
Loop time of 26.355 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.278 ns/day, 7.321 hours/ns, 37.943 timesteps/s
32.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.84      | 25.84      | 25.84      |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17248    | 0.17248    | 0.17248    |   0.0 |  0.65
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29028    | 0.29028    | 0.29028    |   0.0 |  1.10
Other   |            | 0.05239    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5454 ave 5454 max 5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138107 ave 138107 max 138107 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138107
Ave neighs/atom = 69.0535
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
23343.3708938059

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0