# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.635521709918977*${_u_distance}
variable latticeconst_converted equal 3.635521709918977*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63552170991898
Lattice spacing in x,y,z = 3.63552 3.63552 3.63552
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3552 36.3552 36.3552)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000454903 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim SNAP_ZuoChenLi_2019quadratic_Cu__MO_265210066873_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48050.7562549111    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48050.7562549111/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48050.7562549111/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48050.7562549111/(1*1*${_u_distance})
variable      V0_metal equal 48050.7562549111/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48050.7562549111*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48050.7562549111 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 5.9
  ghost atom cutoff = 5.9
  binsize = 2.95, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -16232.41    -16232.41   -16404.619   -16404.619       333.15       333.15    48050.756    48050.756     3828.095     3828.095 
    1000   -16038.192   -16038.192   -16226.127   -16226.127    363.57137    363.57137    49077.726    49077.726   -271.53096   -271.53096 
Loop time of 566.683 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.152 ns/day, 157.412 hours/ns, 1.765 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 566.48     | 566.48     | 566.48     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036217   | 0.036217   | 0.036217   |   0.0 |  0.01
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.14957    | 0.14957    | 0.14957    |   0.0 |  0.03
Other   |            | 0.01803    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16038.192   -16038.192   -16226.127   -16226.127    363.57137    363.57137    49077.726    49077.726   -271.53096   -271.53096 
    2000    -16059.55    -16059.55   -16231.228   -16231.228     332.1216     332.1216    49035.428    49035.428   -215.92487   -215.92487 
Loop time of 563.931 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.647 hours/ns, 1.773 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 563.73     | 563.73     | 563.73     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036185   | 0.036185   | 0.036185   |   0.0 |  0.01
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.14912    | 0.14912    | 0.14912    |   0.0 |  0.03
Other   |            | 0.01797    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294186 ave 294186 max 294186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294186
Ave neighs/atom = 73.5465
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -16059.55    -16059.55   -16231.228   -16231.228     332.1216     332.1216    49035.428    49035.428   -215.92487   -215.92487 
    3000   -16046.918   -16046.918   -16222.562   -16222.562     339.7954     339.7954    49094.133    49094.133   -552.39312   -552.39312 
Loop time of 563.832 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.620 hours/ns, 1.774 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 563.63     | 563.63     | 563.63     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036467   | 0.036467   | 0.036467   |   0.0 |  0.01
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.14976    | 0.14976    | 0.14976    |   0.0 |  0.03
Other   |            | 0.01817    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294528 ave 294528 max 294528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294528
Ave neighs/atom = 73.632
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16046.918   -16046.918   -16222.562   -16222.562     339.7954     339.7954    49094.133    49094.133   -552.39312   -552.39312 
    4000   -16058.714   -16058.714   -16228.229   -16228.229    327.93909    327.93909    49031.616    49031.616    277.91144    277.91144 
Loop time of 563.381 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.495 hours/ns, 1.775 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 563.18     | 563.18     | 563.18     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03647    | 0.03647    | 0.03647    |   0.0 |  0.01
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.15036    | 0.15036    | 0.15036    |   0.0 |  0.03
Other   |            | 0.01822    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293646 ave 293646 max 293646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293646
Ave neighs/atom = 73.4115
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16058.714   -16058.714   -16228.229   -16228.229    327.93909    327.93909    49031.616    49031.616    277.91144    277.91144 
    5000   -16047.975   -16047.975   -16222.977   -16222.977    338.55256    338.55256    49079.609    49079.609   -202.93229   -202.93229 
Loop time of 563.13 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.425 hours/ns, 1.776 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 562.93     | 562.93     | 562.93     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036148   | 0.036148   | 0.036148   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.15014    | 0.15014    | 0.15014    |   0.0 |  0.03
Other   |            | 0.01802    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294494 ave 294494 max 294494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294494
Ave neighs/atom = 73.6235
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 = 336.59823535243, Press = 26.8759866116695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16047.975   -16047.975   -16222.977   -16222.977    338.55256    338.55256    49079.609    49079.609   -202.93229   -202.93229 
    6000   -16056.907   -16056.907    -16228.72    -16228.72    332.38295    332.38295    49065.347    49065.347   -569.27334   -569.27334 
Loop time of 564.368 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.769 hours/ns, 1.772 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 564.16     | 564.16     | 564.16     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036383   | 0.036383   | 0.036383   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15404    | 0.15404    | 0.15404    |   0.0 |  0.03
Other   |            | 0.01798    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293892 ave 293892 max 293892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293892
Ave neighs/atom = 73.473
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 = 333.530313196801, Press = -29.6174073551563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16056.907   -16056.907    -16228.72    -16228.72    332.38295    332.38295    49065.347    49065.347   -569.27334   -569.27334 
    7000   -16050.249   -16050.249   -16224.273   -16224.273    336.66236    336.66236    49029.304    49029.304    1040.7239    1040.7239 
Loop time of 559.633 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.454 hours/ns, 1.787 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 559.43     | 559.43     | 559.43     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036      | 0.036      | 0.036      |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.15319    | 0.15319    | 0.15319    |   0.0 |  0.03
Other   |            | 0.01803    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294400 ave 294400 max 294400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294400
Ave neighs/atom = 73.6
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 = 333.384171127622, Press = -15.3320533594098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16050.249   -16050.249   -16224.273   -16224.273    336.66236    336.66236    49029.304    49029.304    1040.7239    1040.7239 
    8000    -16051.93    -16051.93   -16226.042   -16226.042    336.83317    336.83317     48961.81     48961.81    2714.2436    2714.2436 
Loop time of 563.615 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.560 hours/ns, 1.774 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 563.41     | 563.41     | 563.41     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03633    | 0.03633    | 0.03633    |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15466    | 0.15466    | 0.15466    |   0.0 |  0.03
Other   |            | 0.01814    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294472 ave 294472 max 294472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294472
Ave neighs/atom = 73.618
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 = 333.143692774512, Press = 12.8913155332638
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -16051.93    -16051.93   -16226.042   -16226.042    336.83317    336.83317     48961.81     48961.81    2714.2436    2714.2436 
    9000   -16051.291   -16051.291   -16223.781   -16223.781    333.69308    333.69308    49068.737    49068.737     11.28778     11.28778 
Loop time of 565.108 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.975 hours/ns, 1.770 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 564.9      | 564.9      | 564.9      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036876   | 0.036876   | 0.036876   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.15352    | 0.15352    | 0.15352    |   0.0 |  0.03
Other   |            | 0.01792    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294834 ave 294834 max 294834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294834
Ave neighs/atom = 73.7085
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 = 333.719963940876, Press = 16.1901814295709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16051.291   -16051.291   -16223.781   -16223.781    333.69308    333.69308    49068.737    49068.737     11.28778     11.28778 
   10000   -16058.667   -16058.667   -16226.739   -16226.739    325.14587    325.14587    49073.227    49073.227   -684.62515   -684.62515 
Loop time of 566.073 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 157.242 hours/ns, 1.767 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 565.86     | 565.86     | 565.86     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036595   | 0.036595   | 0.036595   |   0.0 |  0.01
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.15443    | 0.15443    | 0.15443    |   0.0 |  0.03
Other   |            | 0.01813    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294050 ave 294050 max 294050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294050
Ave neighs/atom = 73.5125
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 = 333.405363122737, Press = -1.13279630523956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16058.667   -16058.667   -16226.739   -16226.739    325.14587    325.14587    49073.227    49073.227   -684.62515   -684.62515 
   11000       -16053       -16053   -16225.157   -16225.157     333.0488     333.0488    49057.765    49057.765    35.841775    35.841775 
Loop time of 562.569 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.269 hours/ns, 1.778 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 562.36     | 562.36     | 562.36     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035996   | 0.035996   | 0.035996   |   0.0 |  0.01
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.15565    | 0.15565    | 0.15565    |   0.0 |  0.03
Other   |            | 0.01806    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294270 ave 294270 max 294270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294270
Ave neighs/atom = 73.5675
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 = 333.260882001068, Press = -4.69064894016834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000       -16053       -16053   -16225.157   -16225.157     333.0488     333.0488    49057.765    49057.765    35.841775    35.841775 
   12000   -16051.353   -16051.353   -16226.475   -16226.475    338.78479    338.78479     49041.85     49041.85    294.23687    294.23687 
Loop time of 565.293 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 157.026 hours/ns, 1.769 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 565.09     | 565.09     | 565.09     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03591    | 0.03591    | 0.03591    |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.15246    | 0.15246    | 0.15246    |   0.0 |  0.03
Other   |            | 0.01782    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294306 ave 294306 max 294306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294306
Ave neighs/atom = 73.5765
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 = 333.033040892697, Press = 2.1978219860495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16051.353   -16051.353   -16226.475   -16226.475    338.78479    338.78479     49041.85     49041.85    294.23687    294.23687 
   13000   -16049.087   -16049.087   -16222.091   -16222.091    334.68814    334.68814    49063.703    49063.703    290.29622    290.29622 
Loop time of 567.888 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.152 ns/day, 157.747 hours/ns, 1.761 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 567.68     | 567.68     | 567.68     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036143   | 0.036143   | 0.036143   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15767    | 0.15767    | 0.15767    |   0.0 |  0.03
Other   |            | 0.01794    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294026 ave 294026 max 294026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294026
Ave neighs/atom = 73.5065
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 = 332.765453785653, Press = 2.11924464936946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16049.087   -16049.087   -16222.091   -16222.091    334.68814    334.68814    49063.703    49063.703    290.29622    290.29622 
   14000   -16057.785   -16057.785   -16227.957   -16227.957    329.20914    329.20914    49086.479    49086.479   -1240.7219   -1240.7219 
Loop time of 566.201 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 157.278 hours/ns, 1.766 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 565.99     | 565.99     | 565.99     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036349   | 0.036349   | 0.036349   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15548    | 0.15548    | 0.15548    |   0.0 |  0.03
Other   |            | 0.01803    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293788 ave 293788 max 293788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293788
Ave neighs/atom = 73.447
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 = 332.761163340651, Press = -1.35982859081321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16057.785   -16057.785   -16227.957   -16227.957    329.20914    329.20914    49086.479    49086.479   -1240.7219   -1240.7219 
   15000   -16051.666   -16051.666   -16222.794   -16222.794    331.05824    331.05824    49070.066    49070.066    24.687865    24.687865 
Loop time of 567.676 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.152 ns/day, 157.688 hours/ns, 1.762 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 567.46     | 567.46     | 567.46     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036327   | 0.036327   | 0.036327   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15877    | 0.15877    | 0.15877    |   0.0 |  0.03
Other   |            | 0.01813    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294140 ave 294140 max 294140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294140
Ave neighs/atom = 73.535
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 = 332.636466020028, Press = -4.54997556067284
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16051.666   -16051.666   -16222.794   -16222.794    331.05824    331.05824    49070.066    49070.066    24.687865    24.687865 
   16000   -16055.569   -16055.569   -16226.747   -16226.747    331.15524    331.15524    49027.345    49027.345    723.83801    723.83801 
Loop time of 565.56 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 157.100 hours/ns, 1.768 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 565.35     | 565.35     | 565.35     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036028   | 0.036028   | 0.036028   |   0.0 |  0.01
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.15408    | 0.15408    | 0.15408    |   0.0 |  0.03
Other   |            | 0.01813    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293792 ave 293792 max 293792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293792
Ave neighs/atom = 73.448
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 = 332.667317780629, Press = -5.24431944195708
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16055.569   -16055.569   -16226.747   -16226.747    331.15524    331.15524    49027.345    49027.345    723.83801    723.83801 
   17000   -16051.985   -16051.985   -16227.337   -16227.337    339.22989    339.22989    48971.665    48971.665    2305.4861    2305.4861 
Loop time of 562.442 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.234 hours/ns, 1.778 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 562.23     | 562.23     | 562.23     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037689   | 0.037689   | 0.037689   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15344    | 0.15344    | 0.15344    |   0.0 |  0.03
Other   |            | 0.01797    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294486 ave 294486 max 294486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294486
Ave neighs/atom = 73.6215
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 = 332.732240510915, Press = -0.20174488868081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16051.985   -16051.985   -16227.337   -16227.337    339.22989    339.22989    48971.665    48971.665    2305.4861    2305.4861 
   18000    -16057.56    -16057.56   -16228.582   -16228.582    330.85373    330.85373    49036.378    49036.378    125.99979    125.99979 
Loop time of 565.668 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 157.130 hours/ns, 1.768 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 565.46     | 565.46     | 565.46     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035982   | 0.035982   | 0.035982   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15367    | 0.15367    | 0.15367    |   0.0 |  0.03
Other   |            | 0.01788    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295358 ave 295358 max 295358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295358
Ave neighs/atom = 73.8395
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 = 332.650850537145, Press = 4.2210514650716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -16057.56    -16057.56   -16228.582   -16228.582    330.85373    330.85373    49036.378    49036.378    125.99979    125.99979 
   19000   -16052.317   -16052.317    -16224.45    -16224.45    333.00235    333.00235    49082.512    49082.512   -457.10733   -457.10733 
Loop time of 566.185 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 157.274 hours/ns, 1.766 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 565.97     | 565.97     | 565.97     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036871   | 0.036871   | 0.036871   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.15906    | 0.15906    | 0.15906    |   0.0 |  0.03
Other   |            | 0.0189     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294916 ave 294916 max 294916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294916
Ave neighs/atom = 73.729
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 = 332.654080493821, Press = 0.371164682933746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16052.317   -16052.317    -16224.45    -16224.45    333.00235    333.00235    49082.512    49082.512   -457.10733   -457.10733 
   20000   -16053.062   -16053.062   -16226.322   -16226.322    335.18466    335.18466    49059.028    49059.028   -119.58132   -119.58132 
Loop time of 563.911 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.642 hours/ns, 1.773 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 563.7      | 563.7      | 563.7      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035954   | 0.035954   | 0.035954   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15339    | 0.15339    | 0.15339    |   0.0 |  0.03
Other   |            | 0.01798    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294156 ave 294156 max 294156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294156
Ave neighs/atom = 73.539
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 = 332.650884191996, Press = -1.57653676618775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16053.062   -16053.062   -16226.322   -16226.322    335.18466    335.18466    49059.028    49059.028   -119.58132   -119.58132 
   21000   -16052.884   -16052.884   -16225.321   -16225.321    333.59025    333.59025    49029.351    49029.351    861.45357    861.45357 
Loop time of 562.223 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.173 hours/ns, 1.779 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 562.02     | 562.02     | 562.02     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036252   | 0.036252   | 0.036252   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15319    | 0.15319    | 0.15319    |   0.0 |  0.03
Other   |            | 0.01774    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294486 ave 294486 max 294486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294486
Ave neighs/atom = 73.6215
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 = 332.737350280269, Press = 1.28778177169753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16052.884   -16052.884   -16225.321   -16225.321    333.59025    333.59025    49029.351    49029.351    861.45357    861.45357 
   22000   -16050.827   -16050.827   -16222.216   -16222.216    331.56336    331.56336    49072.273    49072.273    119.96867    119.96867 
Loop time of 565.544 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 157.095 hours/ns, 1.768 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 565.34     | 565.34     | 565.34     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036065   | 0.036065   | 0.036065   |   0.0 |  0.01
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.1535     | 0.1535     | 0.1535     |   0.0 |  0.03
Other   |            | 0.01799    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294428 ave 294428 max 294428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294428
Ave neighs/atom = 73.607
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 = 332.88701461923, Press = 1.36770563504893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16050.827   -16050.827   -16222.216   -16222.216    331.56336    331.56336    49072.273    49072.273    119.96867    119.96867 
   23000   -16051.664   -16051.664   -16223.129   -16223.129    331.71074    331.71074    49150.859    49150.859   -2276.1319   -2276.1319 
Loop time of 562.503 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.251 hours/ns, 1.778 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 562.3      | 562.3      | 562.3      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035998   | 0.035998   | 0.035998   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15395    | 0.15395    | 0.15395    |   0.0 |  0.03
Other   |            | 0.01803    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293830 ave 293830 max 293830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293830
Ave neighs/atom = 73.4575
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 = 332.861372367215, Press = 1.66745676693306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16051.664   -16051.664   -16223.129   -16223.129    331.71074    331.71074    49150.859    49150.859   -2276.1319   -2276.1319 
   24000   -16056.886   -16056.886   -16226.701   -16226.701    328.51715    328.51715    49103.915    49103.915   -1427.3076   -1427.3076 
Loop time of 562.006 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.113 hours/ns, 1.779 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 561.8      | 561.8      | 561.8      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03606    | 0.03606    | 0.03606    |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15361    | 0.15361    | 0.15361    |   0.0 |  0.03
Other   |            | 0.01802    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293338 ave 293338 max 293338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293338
Ave neighs/atom = 73.3345
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 = 332.902953827438, Press = -2.28382476572747
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16056.886   -16056.886   -16226.701   -16226.701    328.51715    328.51715    49103.915    49103.915   -1427.3076   -1427.3076 
   25000   -16051.855   -16051.855   -16220.982   -16220.982     327.1865     327.1865    49066.589    49066.589     331.8295     331.8295 
Loop time of 566.201 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 157.278 hours/ns, 1.766 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 565.99     | 565.99     | 565.99     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036182   | 0.036182   | 0.036182   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15395    | 0.15395    | 0.15395    |   0.0 |  0.03
Other   |            | 0.01804    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294048 ave 294048 max 294048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294048
Ave neighs/atom = 73.512
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 = 332.914654321952, Press = -2.42906904456964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16051.855   -16051.855   -16220.982   -16220.982     327.1865     327.1865    49066.589    49066.589     331.8295     331.8295 
   26000   -16055.603   -16055.603   -16222.802   -16222.802    323.45745    323.45745    49052.816    49052.816    435.42416    435.42416 
Loop time of 561.009 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.836 hours/ns, 1.783 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 560.8      | 560.8      | 560.8      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035876   | 0.035876   | 0.035876   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.15431    | 0.15431    | 0.15431    |   0.0 |  0.03
Other   |            | 0.01805    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294000 ave 294000 max 294000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294000
Ave neighs/atom = 73.5
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 = 332.927648423141, Press = 0.0569843795342705
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16055.603   -16055.603   -16222.802   -16222.802    323.45745    323.45745    49052.816    49052.816    435.42416    435.42416 
   27000   -16046.972   -16046.972   -16222.318   -16222.318    339.21856    339.21856    49110.254    49110.254   -873.55763   -873.55763 
Loop time of 565.252 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 157.014 hours/ns, 1.769 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 565.04     | 565.04     | 565.04     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036793   | 0.036793   | 0.036793   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15425    | 0.15425    | 0.15425    |   0.0 |  0.03
Other   |            | 0.01805    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294002 ave 294002 max 294002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294002
Ave neighs/atom = 73.5005
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 = 333.043533194023, Press = -0.738370607868208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16046.972   -16046.972   -16222.318   -16222.318    339.21856    339.21856    49110.254    49110.254   -873.55763   -873.55763 
   28000   -16053.809   -16053.809   -16226.167   -16226.167    333.43767    333.43767    49091.405    49091.405   -1014.6836   -1014.6836 
Loop time of 564.225 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.729 hours/ns, 1.772 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 564.02     | 564.02     | 564.02     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036074   | 0.036074   | 0.036074   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.15389    | 0.15389    | 0.15389    |   0.0 |  0.03
Other   |            | 0.0181     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293702 ave 293702 max 293702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293702
Ave neighs/atom = 73.4255
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 = 333.072115205817, Press = -3.28084550150844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -16053.809   -16053.809   -16226.167   -16226.167    333.43767    333.43767    49091.405    49091.405   -1014.6836   -1014.6836 
   29000   -16047.125   -16047.125   -16224.191   -16224.191    342.54605    342.54605    49012.358    49012.358     1582.764     1582.764 
Loop time of 564.112 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.698 hours/ns, 1.773 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 563.9      | 563.9      | 563.9      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036141   | 0.036141   | 0.036141   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15334    | 0.15334    | 0.15334    |   0.0 |  0.03
Other   |            | 0.01786    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294064 ave 294064 max 294064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294064
Ave neighs/atom = 73.516
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 = 333.16413920206, Press = -1.4099113693349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -16047.125   -16047.125   -16224.191   -16224.191    342.54605    342.54605    49012.358    49012.358     1582.764     1582.764 
   30000   -16056.112   -16056.112   -16227.682   -16227.682    331.91385    331.91385    48992.844    48992.844    1659.2955    1659.2955 
Loop time of 563.043 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.401 hours/ns, 1.776 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 562.83     | 562.83     | 562.83     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036141   | 0.036141   | 0.036141   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15454    | 0.15454    | 0.15454    |   0.0 |  0.03
Other   |            | 0.01798    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294378 ave 294378 max 294378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294378
Ave neighs/atom = 73.5945
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 = 333.181405465075, Press = 1.2814667343503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16056.112   -16056.112   -16227.682   -16227.682    331.91385    331.91385    48992.844    48992.844    1659.2955    1659.2955 
   31000   -16045.263   -16045.263   -16219.571   -16219.571    337.21083    337.21083    49129.061    49129.061   -1061.3089   -1061.3089 
Loop time of 561.189 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 155.886 hours/ns, 1.782 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 560.98     | 560.98     | 560.98     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036314   | 0.036314   | 0.036314   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15359    | 0.15359    | 0.15359    |   0.0 |  0.03
Other   |            | 0.01808    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295520 ave 295520 max 295520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295520
Ave neighs/atom = 73.88
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 = 333.205084251295, Press = 1.43971215583103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -16045.263   -16045.263   -16219.571   -16219.571    337.21083    337.21083    49129.061    49129.061   -1061.3089   -1061.3089 
   32000   -16053.529   -16053.529   -16228.732   -16228.732    338.94359    338.94359    49092.803    49092.803   -1262.1767   -1262.1767 
Loop time of 562.327 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.202 hours/ns, 1.778 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 562.12     | 562.12     | 562.12     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036306   | 0.036306   | 0.036306   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15411    | 0.15411    | 0.15411    |   0.0 |  0.03
Other   |            | 0.01805    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293146 ave 293146 max 293146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293146
Ave neighs/atom = 73.2865
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
49060.3877365431

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0