# 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 3.520425826311112*${_u_distance}
variable latticeconst_converted equal 3.520425826311112*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52042582631111
Lattice spacing in x,y,z = 3.52043 3.52043 3.52043
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2043 35.2043 35.2043)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000442028 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim SNAP_LiHuChen_2018_Ni__MO_913991514986_000
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43630.0383898769    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43630.0383898769/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43630.0383898769/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43630.0383898769/(1*1*${_u_distance})
variable      V0_metal equal 43630.0383898769/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43630.0383898769*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43630.0383898769 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 = 12 12 12
  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) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22949.904   -22949.904   -23122.113   -23122.113       333.15       333.15    43630.038    43630.038       4215.9       4215.9 
    1000   -22760.104   -22760.104   -22942.747   -22942.747    353.33648    353.33648    44351.809    44351.809   -112.72376   -112.72376 
Loop time of 722.648 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.120 ns/day, 200.735 hours/ns, 1.384 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 722.34     | 722.34     | 722.34     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056405   | 0.056405   | 0.056405   |   0.0 |  0.01
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.23009    | 0.23009    | 0.23009    |   0.0 |  0.03
Other   |            | 0.01812    |            |       |  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) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22760.104   -22760.104   -22942.747   -22942.747    353.33648    353.33648    44351.809    44351.809   -112.72376   -112.72376 
    2000   -22776.078   -22776.078   -22943.519   -22943.519    323.92534    323.92534    44336.018    44336.018    247.66551    247.66551 
Loop time of 724.347 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 201.207 hours/ns, 1.381 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 724.08     | 724.08     | 724.08     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076442   | 0.076442   | 0.076442   |   0.0 |  0.01
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.17041    | 0.17041    | 0.17041    |   0.0 |  0.02
Other   |            | 0.01842    |            |       |  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:  312112 ave 312112 max 312112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312112
Ave neighs/atom = 78.028
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) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22776.078   -22776.078   -22943.519   -22943.519    323.92534    323.92534    44336.018    44336.018    247.66551    247.66551 
    3000   -22770.998   -22770.998   -22943.889   -22943.889    334.47082    334.47082    44337.416    44337.416    144.66608    144.66608 
Loop time of 726.836 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 201.899 hours/ns, 1.376 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 726.51     | 726.51     | 726.51     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056433   | 0.056433   | 0.056433   |   0.0 |  0.01
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.24955    | 0.24955    | 0.24955    |   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:  312132 ave 312132 max 312132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312132
Ave neighs/atom = 78.033
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) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22770.998   -22770.998   -22943.889   -22943.889    334.47082    334.47082    44337.416    44337.416    144.66608    144.66608 
    4000   -22772.381   -22772.381   -22943.594   -22943.594     331.2226     331.2226    44332.246    44332.246     541.2975     541.2975 
Loop time of 728.457 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 202.349 hours/ns, 1.373 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 728.25     | 728.25     | 728.25     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036231   | 0.036231   | 0.036231   |   0.0 |  0.00
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.14927    | 0.14927    | 0.14927    |   0.0 |  0.02
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:  312148 ave 312148 max 312148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312148
Ave neighs/atom = 78.037
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) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22772.381   -22772.381   -22943.594   -22943.594     331.2226     331.2226    44332.246    44332.246     541.2975     541.2975 
    5000   -22774.681   -22774.681   -22946.663   -22946.663    332.71013    332.71013     44333.79     44333.79   -59.093749   -59.093749 
Loop time of 721.701 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.120 ns/day, 200.472 hours/ns, 1.386 timesteps/s
77.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 721.45     | 721.45     | 721.45     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077036   | 0.077036   | 0.077036   |   0.0 |  0.01
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.15991    | 0.15991    | 0.15991    |   0.0 |  0.02
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:  312132 ave 312132 max 312132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312132
Ave neighs/atom = 78.033
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 = 333.001677310424, Press = -586.682450250631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22774.681   -22774.681   -22946.663   -22946.663    332.71013    332.71013     44333.79     44333.79   -59.093749   -59.093749 
    6000   -22770.693   -22770.693   -22944.945   -22944.945    337.10169    337.10169    44353.919    44353.919    -634.6891    -634.6891 
Loop time of 736.579 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.117 ns/day, 204.605 hours/ns, 1.358 timesteps/s
75.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 736.37     | 736.37     | 736.37     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036269   | 0.036269   | 0.036269   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15394    | 0.15394    | 0.15394    |   0.0 |  0.02
Other   |            | 0.01809    |            |       |  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:  312150 ave 312150 max 312150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312150
Ave neighs/atom = 78.0375
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 = 332.444853589579, Press = -65.5370525989075
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22770.693   -22770.693   -22944.945   -22944.945    337.10169    337.10169    44353.919    44353.919    -634.6891    -634.6891 
    7000   -22775.164   -22775.164   -22945.199   -22945.199    328.94439    328.94439    44364.103    44364.103    -1137.881    -1137.881 
Loop time of 732.484 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 203.468 hours/ns, 1.365 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 732.27     | 732.27     | 732.27     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03629    | 0.03629    | 0.03629    |   0.0 |  0.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15472    | 0.15472    | 0.15472    |   0.0 |  0.02
Other   |            | 0.01827    |            |       |  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:  312122 ave 312122 max 312122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312122
Ave neighs/atom = 78.0305
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 = 333.064934085958, Press = -32.5544638735285
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   -22775.164   -22775.164   -22945.199   -22945.199    328.94439    328.94439    44364.103    44364.103    -1137.881    -1137.881 
    8000   -22768.051   -22768.051   -22942.548   -22942.548    337.57561    337.57561    44415.359    44415.359   -2931.2154   -2931.2154 
Loop time of 737.415 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.117 ns/day, 204.838 hours/ns, 1.356 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 737.17     | 737.17     | 737.17     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056556   | 0.056556   | 0.056556   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.1737     | 0.1737     | 0.1737     |   0.0 |  0.02
Other   |            | 0.01812    |            |       |  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:  312152 ave 312152 max 312152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312152
Ave neighs/atom = 78.038
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 = 333.049271146082, Press = -13.4294988026893
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   -22768.051   -22768.051   -22942.548   -22942.548    337.57561    337.57561    44415.359    44415.359   -2931.2154   -2931.2154 
    9000   -22775.195   -22775.195   -22946.593   -22946.593    331.58126    331.58126    44411.347    44411.347   -3431.8032   -3431.8032 
Loop time of 719.186 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.120 ns/day, 199.774 hours/ns, 1.390 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 718.92     | 718.92     | 718.92     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056299   | 0.056299   | 0.056299   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.19416    | 0.19416    | 0.19416    |   0.0 |  0.03
Other   |            | 0.01812    |            |       |  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:  312078 ave 312078 max 312078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312078
Ave neighs/atom = 78.0195
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 = 333.095929822866, Press = 1.5931635811111
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   -22775.195   -22775.195   -22946.593   -22946.593    331.58126    331.58126    44411.347    44411.347   -3431.8032   -3431.8032 
   10000   -22771.849   -22771.849   -22944.677   -22944.677    334.34864    334.34864    44353.044    44353.044   -472.93156   -472.93156 
Loop time of 738.758 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.117 ns/day, 205.210 hours/ns, 1.354 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 738.45     | 738.45     | 738.45     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036513   | 0.036513   | 0.036513   |   0.0 |  0.00
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.2548     | 0.2548     | 0.2548     |   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:  312092 ave 312092 max 312092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312092
Ave neighs/atom = 78.023
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 = 333.484292708175, Press = 3.39464567641054
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   -22771.849   -22771.849   -22944.677   -22944.677    334.34864    334.34864    44353.044    44353.044   -472.93156   -472.93156 
   11000   -22771.004   -22771.004   -22943.083   -22943.083     332.8984     332.8984    44331.885    44331.885    649.44115    649.44115 
Loop time of 729.91 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 202.753 hours/ns, 1.370 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 729.64     | 729.64     | 729.64     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036158   | 0.036158   | 0.036158   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.21397    | 0.21397    | 0.21397    |   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:  312126 ave 312126 max 312126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312126
Ave neighs/atom = 78.0315
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 = 333.442107654876, Press = 4.39748622160651
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   -22771.004   -22771.004   -22943.083   -22943.083     332.8984     332.8984    44331.885    44331.885    649.44115    649.44115 
   12000   -22769.093   -22769.093    -22944.14    -22944.14    338.64187    338.64187    44352.914    44352.914   -424.97268   -424.97268 
Loop time of 731.244 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 203.123 hours/ns, 1.368 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 730.9      | 730.9      | 730.9      |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036203   | 0.036203   | 0.036203   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29409    | 0.29409    | 0.29409    |   0.0 |  0.04
Other   |            | 0.01812    |            |       |  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:  312114 ave 312114 max 312114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312114
Ave neighs/atom = 78.0285
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 = 333.762197598493, Press = -0.625017525679488
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   -22769.093   -22769.093    -22944.14    -22944.14    338.64187    338.64187    44352.914    44352.914   -424.97268   -424.97268 
   13000   -22769.183   -22769.183   -22944.561   -22944.561    339.28122    339.28122    44362.338    44362.338   -842.37895   -842.37895 
Loop time of 724.462 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 201.240 hours/ns, 1.380 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 724.21     | 724.21     | 724.21     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036415   | 0.036415   | 0.036415   |   0.0 |  0.01
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.1946     | 0.1946     | 0.1946     |   0.0 |  0.03
Other   |            | 0.01816    |            |       |  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:  312124 ave 312124 max 312124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312124
Ave neighs/atom = 78.031
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 = 333.628275724702, Press = -2.13610022659223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22769.183   -22769.183   -22944.561   -22944.561    339.28122    339.28122    44362.338    44362.338   -842.37895   -842.37895 
   14000   -22773.687   -22773.687   -22943.901   -22943.901    329.28946    329.28946    44362.829    44362.829   -989.55613   -989.55613 
Loop time of 737.624 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.117 ns/day, 204.896 hours/ns, 1.356 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 737.35     | 737.35     | 737.35     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056697   | 0.056697   | 0.056697   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.19537    | 0.19537    | 0.19537    |   0.0 |  0.03
Other   |            | 0.01819    |            |       |  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:  312108 ave 312108 max 312108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312108
Ave neighs/atom = 78.027
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 = 333.579099631827, Press = -0.774218394650122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22773.687   -22773.687   -22943.901   -22943.901    329.28946    329.28946    44362.829    44362.829   -989.55613   -989.55613 
   15000   -22772.307   -22772.307   -22943.587   -22943.587    331.35174    331.35174     44392.34     44392.34   -2226.5026   -2226.5026 
Loop time of 739.137 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.117 ns/day, 205.316 hours/ns, 1.353 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 738.81     | 738.81     | 738.81     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036647   | 0.036647   | 0.036647   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27441    | 0.27441    | 0.27441    |   0.0 |  0.04
Other   |            | 0.01821    |            |       |  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:  312128 ave 312128 max 312128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312128
Ave neighs/atom = 78.032
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 = 333.528916000132, Press = 1.83020276758073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22772.307   -22772.307   -22943.587   -22943.587    331.35174    331.35174     44392.34     44392.34   -2226.5026   -2226.5026 
   16000   -22775.933   -22775.933   -22947.038   -22947.038    331.01463    331.01463    44360.623    44360.623   -1352.5994   -1352.5994 
Loop time of 728.195 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 202.276 hours/ns, 1.373 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 727.9      | 727.9      | 727.9      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096891   | 0.096891   | 0.096891   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.17616    | 0.17616    | 0.17616    |   0.0 |  0.02
Other   |            | 0.01826    |            |       |  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:  312138 ave 312138 max 312138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312138
Ave neighs/atom = 78.0345
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 = 333.441956270259, Press = 2.81672946717143
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22775.933   -22775.933   -22947.038   -22947.038    331.01463    331.01463    44360.623    44360.623   -1352.5994   -1352.5994 
   17000   -22772.064   -22772.064   -22943.682   -22943.682    332.00704    332.00704    44344.997    44344.997   -129.61533   -129.61533 
Loop time of 728.685 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 202.412 hours/ns, 1.372 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 728.45     | 728.45     | 728.45     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056862   | 0.056862   | 0.056862   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15594    | 0.15594    | 0.15594    |   0.0 |  0.02
Other   |            | 0.01884    |            |       |  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:  312136 ave 312136 max 312136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312136
Ave neighs/atom = 78.034
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 = 333.362525075266, Press = 0.3772144899624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22772.064   -22772.064   -22943.682   -22943.682    332.00704    332.00704    44344.997    44344.997   -129.61533   -129.61533 
   18000   -22769.347   -22769.347   -22942.211   -22942.211    334.41643    334.41643    44342.045    44342.045    256.82551    256.82551 
Loop time of 731.694 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 203.248 hours/ns, 1.367 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 731.4      | 731.4      | 731.4      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056403   | 0.056403   | 0.056403   |   0.0 |  0.01
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21546    | 0.21546    | 0.21546    |   0.0 |  0.03
Other   |            | 0.02088    |            |       |  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:  312114 ave 312114 max 312114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312114
Ave neighs/atom = 78.0285
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 = 333.219627855968, Press = -2.58555922479632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22769.347   -22769.347   -22942.211   -22942.211    334.41643    334.41643    44342.045    44342.045    256.82551    256.82551 
   19000   -22773.094   -22773.094   -22943.497   -22943.497     329.6566     329.6566    44317.796    44317.796    987.56723    987.56723 
Loop time of 726.806 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 201.890 hours/ns, 1.376 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 726.55     | 726.55     | 726.55     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056583   | 0.056583   | 0.056583   |   0.0 |  0.01
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.17711    | 0.17711    | 0.17711    |   0.0 |  0.02
Other   |            | 0.01815    |            |       |  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:  312116 ave 312116 max 312116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312116
Ave neighs/atom = 78.029
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.246495538146, Press = -2.89054685040081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22773.094   -22773.094   -22943.497   -22943.497     329.6566     329.6566    44317.796    44317.796    987.56723    987.56723 
   20000   -22768.205   -22768.205   -22942.017   -22942.017    336.24981    336.24981    44344.368    44344.368     182.0662     182.0662 
Loop time of 731.756 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 203.266 hours/ns, 1.367 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 731.48     | 731.48     | 731.48     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056514   | 0.056514   | 0.056514   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17424    | 0.17424    | 0.17424    |   0.0 |  0.02
Other   |            | 0.04807    |            |       |  0.01

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:  312114 ave 312114 max 312114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312114
Ave neighs/atom = 78.0285
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 = 333.369100903444, Press = -3.39225746581084
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22768.205   -22768.205   -22942.017   -22942.017    336.24981    336.24981    44344.368    44344.368     182.0662     182.0662 
   21000   -22774.574   -22774.574   -22942.136   -22942.136    324.15871    324.15871    44334.659    44334.659    407.91522    407.91522 
Loop time of 725.474 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 201.521 hours/ns, 1.378 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 725.14     | 725.14     | 725.14     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036348   | 0.036348   | 0.036348   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27375    | 0.27375    | 0.27375    |   0.0 |  0.04
Other   |            | 0.02821    |            |       |  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:  312110 ave 312110 max 312110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312110
Ave neighs/atom = 78.0275
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 = 333.437871044266, Press = -3.3301103105894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22774.574   -22774.574   -22942.136   -22942.136    324.15871    324.15871    44334.659    44334.659    407.91522    407.91522 
   22000   -22774.846   -22774.846   -22945.663   -22945.663     330.4577     330.4577    44360.844    44360.844   -1134.7061   -1134.7061 
Loop time of 682.527 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.127 ns/day, 189.591 hours/ns, 1.465 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 682.24     | 682.24     | 682.24     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036827   | 0.036827   | 0.036827   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23555    | 0.23555    | 0.23555    |   0.0 |  0.03
Other   |            | 0.01819    |            |       |  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:  312154 ave 312154 max 312154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312154
Ave neighs/atom = 78.0385
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 = 333.472307409818, Press = -3.86642156021295
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22774.846   -22774.846   -22945.663   -22945.663     330.4577     330.4577    44360.844    44360.844   -1134.7061   -1134.7061 
   23000   -22772.316   -22772.316    -22945.94    -22945.94    335.88671    335.88671    44393.734    44393.734   -2784.5092   -2784.5092 
Loop time of 673.954 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.128 ns/day, 187.209 hours/ns, 1.484 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 673.71     | 673.71     | 673.71     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056806   | 0.056806   | 0.056806   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.16582    | 0.16582    | 0.16582    |   0.0 |  0.02
Other   |            | 0.01833    |            |       |  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:  312104 ave 312104 max 312104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312104
Ave neighs/atom = 78.026
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 = 333.335774056662, Press = -2.90941870899682
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22772.316   -22772.316    -22945.94    -22945.94    335.88671    335.88671    44393.734    44393.734   -2784.5092   -2784.5092 
   24000   -22775.647   -22775.647   -22944.548   -22944.548    326.75037    326.75037     44360.03     44360.03   -1099.3141   -1099.3141 
Loop time of 669.225 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.129 ns/day, 185.896 hours/ns, 1.494 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 669.02     | 669.02     | 669.02     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036443   | 0.036443   | 0.036443   |   0.0 |  0.01
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.15516    | 0.15516    | 0.15516    |   0.0 |  0.02
Other   |            | 0.01821    |            |       |  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:  312128 ave 312128 max 312128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312128
Ave neighs/atom = 78.032
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 = 333.33215161006, Press = -2.28534491628303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22775.647   -22775.647   -22944.548   -22944.548    326.75037    326.75037     44360.03     44360.03   -1099.3141   -1099.3141 
   25000    -22769.19    -22769.19   -22942.534   -22942.534    335.34447    335.34447    44397.139    44397.139   -2238.8279   -2238.8279 
Loop time of 673.855 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.128 ns/day, 187.182 hours/ns, 1.484 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 673.55     | 673.55     | 673.55     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036393   | 0.036393   | 0.036393   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23532    | 0.23532    | 0.23532    |   0.0 |  0.03
Other   |            | 0.03813    |            |       |  0.01

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:  312166 ave 312166 max 312166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312166
Ave neighs/atom = 78.0415
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 = 333.303729825833, Press = -1.59156015033751
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -22769.19    -22769.19   -22942.534   -22942.534    335.34447    335.34447    44397.139    44397.139   -2238.8279   -2238.8279 
   26000   -22776.574   -22776.574   -22945.932   -22945.932     327.6351     327.6351     44389.49     44389.49   -2571.2132   -2571.2132 
Loop time of 678.087 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.127 ns/day, 188.358 hours/ns, 1.475 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 677.82     | 677.82     | 677.82     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056516   | 0.056516   | 0.056516   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.19427    | 0.19427    | 0.19427    |   0.0 |  0.03
Other   |            | 0.01789    |            |       |  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:  312090 ave 312090 max 312090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312090
Ave neighs/atom = 78.0225
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 = 333.319362979844, Press = -0.528014018329408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22776.574   -22776.574   -22945.932   -22945.932     327.6351     327.6351     44389.49     44389.49   -2571.2132   -2571.2132 
   27000   -22772.572   -22772.572   -22943.932   -22943.932    331.50737    331.50737    44425.685    44425.685     -3769.34     -3769.34 
Loop time of 667.586 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.129 ns/day, 185.441 hours/ns, 1.498 timesteps/s
84.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 667.31     | 667.31     | 667.31     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036547   | 0.036547   | 0.036547   |   0.0 |  0.01
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.21493    | 0.21493    | 0.21493    |   0.0 |  0.03
Other   |            | 0.0283     |            |       |  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:  312122 ave 312122 max 312122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312122
Ave neighs/atom = 78.0305
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 = 333.285250565344, Press = 0.208490447604757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -22772.572   -22772.572   -22943.932   -22943.932    331.50737    331.50737    44425.685    44425.685     -3769.34     -3769.34 
   28000   -22765.633   -22765.633   -22939.094   -22939.094    335.57169    335.57169    44392.217    44392.217   -1480.1713   -1480.1713 
Loop time of 614.842 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.141 ns/day, 170.790 hours/ns, 1.626 timesteps/s
91.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 614.63     | 614.63     | 614.63     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036469   | 0.036469   | 0.036469   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.15666    | 0.15666    | 0.15666    |   0.0 |  0.03
Other   |            | 0.01816    |            |       |  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:  312140 ave 312140 max 312140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312140
Ave neighs/atom = 78.035
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 = 333.368735375626, Press = 0.827322543589029
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -22765.633   -22765.633   -22939.094   -22939.094    335.57169    335.57169    44392.217    44392.217   -1480.1713   -1480.1713 
   29000   -22774.334   -22774.334   -22945.653   -22945.653     331.4276     331.4276    44343.015    44343.015   -358.40803   -358.40803 
Loop time of 612.457 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.141 ns/day, 170.127 hours/ns, 1.633 timesteps/s
91.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 612.21     | 612.21     | 612.21     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0364     | 0.0364     | 0.0364     |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.17485    | 0.17485    | 0.17485    |   0.0 |  0.03
Other   |            | 0.03808    |            |       |  0.01

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:  312156 ave 312156 max 312156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312156
Ave neighs/atom = 78.039
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 = 333.387225635959, Press = -0.296296859393516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -22774.334   -22774.334   -22945.653   -22945.653     331.4276     331.4276    44343.015    44343.015   -358.40803   -358.40803 
   30000   -22777.762   -22777.762   -22948.387   -22948.387    330.08563    330.08563    44335.351    44335.351   -349.38887   -349.38887 
Loop time of 618.086 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.140 ns/day, 171.691 hours/ns, 1.618 timesteps/s
90.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 617.86     | 617.86     | 617.86     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036193   | 0.036193   | 0.036193   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.17458    | 0.17458    | 0.17458    |   0.0 |  0.03
Other   |            | 0.01815    |            |       |  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:  312150 ave 312150 max 312150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312150
Ave neighs/atom = 78.0375
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 = 333.363765731645, Press = -0.202906664122481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -22777.762   -22777.762   -22948.387   -22948.387    330.08563    330.08563    44335.351    44335.351   -349.38887   -349.38887 
   31000   -22769.795   -22769.795    -22944.12    -22944.12    337.24302    337.24302    44342.475    44342.475    76.414184    76.414184 
Loop time of 610.055 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.142 ns/day, 169.460 hours/ns, 1.639 timesteps/s
91.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 609.83     | 609.83     | 609.83     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056409   | 0.056409   | 0.056409   |   0.0 |  0.01
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.15444    | 0.15444    | 0.15444    |   0.0 |  0.03
Other   |            | 0.018      |            |       |  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:  312076 ave 312076 max 312076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312076
Ave neighs/atom = 78.019
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 = 333.311915440303, Press = -1.06662758340568
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -22769.795   -22769.795    -22944.12    -22944.12    337.24302    337.24302    44342.475    44342.475    76.414184    76.414184 
   32000   -22772.184   -22772.184   -22945.914   -22945.914    336.09324    336.09324    44333.212    44333.212    368.10827    368.10827 
Loop time of 614.165 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.141 ns/day, 170.601 hours/ns, 1.628 timesteps/s
91.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 613.95     | 613.95     | 613.95     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039126   | 0.039126   | 0.039126   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.1561     | 0.1561     | 0.1561     |   0.0 |  0.03
Other   |            | 0.0184     |            |       |  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:  312132 ave 312132 max 312132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312132
Ave neighs/atom = 78.033
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 = 333.265349128429, Press = -2.48463010644549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -22772.184   -22772.184   -22945.914   -22945.914    336.09324    336.09324    44333.212    44333.212    368.10827    368.10827 
   33000    -22766.13    -22766.13   -22941.762   -22941.762    339.77291    339.77291     44377.51     44377.51   -1165.6782   -1165.6782 
Loop time of 621.235 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.139 ns/day, 172.565 hours/ns, 1.610 timesteps/s
90.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 621        | 621        | 621        |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036351   | 0.036351   | 0.036351   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17538    | 0.17538    | 0.17538    |   0.0 |  0.03
Other   |            | 0.01824    |            |       |  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:  312164 ave 312164 max 312164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312164
Ave neighs/atom = 78.041
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 = 333.267885756108, Press = -2.69771305275627
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -22766.13    -22766.13   -22941.762   -22941.762    339.77291    339.77291     44377.51     44377.51   -1165.6782   -1165.6782 
   34000   -22773.454   -22773.454   -22945.761   -22945.761    333.33968    333.33968    44386.972    44386.972   -2253.8197   -2253.8197 
Loop time of 616.242 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.140 ns/day, 171.178 hours/ns, 1.623 timesteps/s
91.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 616.03     | 616.03     | 616.03     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036539   | 0.036539   | 0.036539   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.15584    | 0.15584    | 0.15584    |   0.0 |  0.03
Other   |            | 0.01821    |            |       |  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:  312124 ave 312124 max 312124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312124
Ave neighs/atom = 78.031
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 = 333.324809639045, Press = -1.68539256188237
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -22773.454   -22773.454   -22945.761   -22945.761    333.33968    333.33968    44386.972    44386.972   -2253.8197   -2253.8197 
   35000   -22769.982   -22769.982   -22944.309   -22944.309    337.24785    337.24785    44398.848    44398.848   -2607.9633   -2607.9633 
Loop time of 616.583 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.140 ns/day, 171.273 hours/ns, 1.622 timesteps/s
90.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 616.35     | 616.35     | 616.35     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036969   | 0.036969   | 0.036969   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.17504    | 0.17504    | 0.17504    |   0.0 |  0.03
Other   |            | 0.01812    |            |       |  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:  312146 ave 312146 max 312146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312146
Ave neighs/atom = 78.0365
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 = 333.299366198093, Press = -0.474515861364044
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -22769.982   -22769.982   -22944.309   -22944.309    337.24785    337.24785    44398.848    44398.848   -2607.9633   -2607.9633 
   36000   -22778.724   -22778.724   -22946.349   -22946.349     324.2811     324.2811    44350.111    44350.111   -783.71424   -783.71424 
Loop time of 607.766 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.142 ns/day, 168.824 hours/ns, 1.645 timesteps/s
92.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 607.53     | 607.53     | 607.53     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036667   | 0.036667   | 0.036667   |   0.0 |  0.01
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.17622    | 0.17622    | 0.17622    |   0.0 |  0.03
Other   |            | 0.01825    |            |       |  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:  312112 ave 312112 max 312112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312112
Ave neighs/atom = 78.028
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
44340.1473839899

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0