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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.050000071525574*${_u_distance}
variable latticeconst_converted equal 4.050000071525574*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05000007152557
Lattice spacing in x,y,z = 4.05 4.05 4.05
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5 40.5 40.5)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000479937 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.1285195946    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1285195946/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1285195946/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1285195946/(1*1*${_u_distance})
variable      V0_metal equal 66430.1285195946/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.1285195946*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.1285195946 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 = 8.28721
  ghost atom cutoff = 8.28721
  binsize = 4.1436, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.28721
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13267.791   -13267.791       -13440       -13440       333.15       333.15    66430.129    66430.129    2768.8766    2768.8766 
    1000   -13086.556   -13086.556   -13270.588   -13270.588    356.02227    356.02227    67294.797    67294.797   -50.744395   -50.744395 
Loop time of 27.5157 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.140 ns/day, 7.643 hours/ns, 36.343 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.974     | 26.974     | 26.974     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17346    | 0.17346    | 0.17346    |   0.0 |  0.63
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.32593    | 0.32593    | 0.32593    |   0.0 |  1.18
Other   |            | 0.04195    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13086.556   -13086.556   -13270.588   -13270.588    356.02227    356.02227    67294.797    67294.797   -50.744395   -50.744395 
    2000   -13097.468   -13097.468   -13268.033   -13268.033    329.96934    329.96934    67332.794    67332.794   -901.89032   -901.89032 
Loop time of 26.4407 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.268 ns/day, 7.345 hours/ns, 37.820 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.941     | 25.941     | 25.941     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12842    | 0.12842    | 0.12842    |   0.0 |  0.49
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.26923    | 0.26923    | 0.26923    |   0.0 |  1.02
Other   |            | 0.1023     |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8025 ave 8025 max 8025 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:  557666 ave 557666 max 557666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557666
Ave neighs/atom = 139.417
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13097.468   -13097.468   -13268.033   -13268.033    329.96934    329.96934    67332.794    67332.794   -901.89032   -901.89032 
    3000   -13096.379   -13096.379   -13267.822   -13267.822    331.66885    331.66885    67279.055    67279.055   -85.125371   -85.125371 
Loop time of 25.8452 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.343 ns/day, 7.179 hours/ns, 38.692 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.339     | 25.339     | 25.339     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15295    | 0.15295    | 0.15295    |   0.0 |  0.59
Output  | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 |   0.0 |  0.00
Modify  | 0.32292    | 0.32292    | 0.32292    |   0.0 |  1.25
Other   |            | 0.03037    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8019 ave 8019 max 8019 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:  557490 ave 557490 max 557490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557490
Ave neighs/atom = 139.373
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13096.379   -13096.379   -13267.822   -13267.822    331.66885    331.66885    67279.055    67279.055   -85.125371   -85.125371 
    4000   -13092.227   -13092.227   -13266.477   -13266.477    337.09927    337.09927    67244.676    67244.676    429.96103    429.96103 
Loop time of 26.6994 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.236 ns/day, 7.416 hours/ns, 37.454 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.197     | 26.197     | 26.197     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07285    | 0.07285    | 0.07285    |   0.0 |  0.27
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.37726    | 0.37726    | 0.37726    |   0.0 |  1.41
Other   |            | 0.05173    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8015 ave 8015 max 8015 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:  557712 ave 557712 max 557712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557712
Ave neighs/atom = 139.428
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13092.227   -13092.227   -13266.477   -13266.477    337.09927    337.09927    67244.676    67244.676    429.96103    429.96103 
    5000   -13098.485   -13098.485   -13266.879   -13266.879    325.76967    325.76967    67275.638    67275.638      -59.748      -59.748 
Loop time of 25.9633 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.328 ns/day, 7.212 hours/ns, 38.516 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.48      | 25.48      | 25.48      |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19331    | 0.19331    | 0.19331    |   0.0 |  0.74
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26827    | 0.26827    | 0.26827    |   0.0 |  1.03
Other   |            | 0.02187    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8023 ave 8023 max 8023 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:  557800 ave 557800 max 557800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557800
Ave neighs/atom = 139.45
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 = 329.842580504588, Press = -545.825164372551
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13098.485   -13098.485   -13266.879   -13266.879    325.76967    325.76967    67275.638    67275.638      -59.748      -59.748 
    6000   -13091.912   -13091.912   -13264.516   -13264.516    333.91379    333.91379    67382.008    67382.008   -1090.6054   -1090.6054 
Loop time of 26.7244 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.233 ns/day, 7.423 hours/ns, 37.419 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.166     | 26.166     | 26.166     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14299    | 0.14299    | 0.14299    |   0.0 |  0.54
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3535     | 0.3535     | 0.3535     |   0.0 |  1.32
Other   |            | 0.06183    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7979 ave 7979 max 7979 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:  557632 ave 557632 max 557632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557632
Ave neighs/atom = 139.408
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 = 332.79493724921, Press = -17.8241580775356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13091.912   -13091.912   -13264.516   -13264.516    333.91379    333.91379    67382.008    67382.008   -1090.6054   -1090.6054 
    7000   -13098.963   -13098.963   -13271.071   -13271.071    332.95346    332.95346    67229.029    67229.029     318.8596     318.8596 
Loop time of 26.1182 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.308 ns/day, 7.255 hours/ns, 38.287 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.66      | 25.66      | 25.66      |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11271    | 0.11271    | 0.11271    |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32322    | 0.32322    | 0.32322    |   0.0 |  1.24
Other   |            | 0.02181    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8022 ave 8022 max 8022 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:  557528 ave 557528 max 557528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557528
Ave neighs/atom = 139.382
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 = 333.095193816422, Press = 16.5872547373518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13098.963   -13098.963   -13271.071   -13271.071    332.95346    332.95346    67229.029    67229.029     318.8596     318.8596 
    8000   -13094.155   -13094.155    -13266.38    -13266.38    333.17966    333.17966    67192.508    67192.508    1048.5869    1048.5869 
Loop time of 24.3818 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.544 ns/day, 6.773 hours/ns, 41.014 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.874     | 23.874     | 23.874     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09251    | 0.09251    | 0.09251    |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37256    | 0.37256    | 0.37256    |   0.0 |  1.53
Other   |            | 0.04224    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8004 ave 8004 max 8004 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:  557740 ave 557740 max 557740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557740
Ave neighs/atom = 139.435
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 = 333.207590533658, Press = -12.582316210064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13094.155   -13094.155    -13266.38    -13266.38    333.17966    333.17966    67192.508    67192.508    1048.5869    1048.5869 
    9000   -13096.377   -13096.377   -13266.971   -13266.971    330.02613    330.02613    67285.627    67285.627   -188.76405   -188.76405 
Loop time of 24.3682 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.546 ns/day, 6.769 hours/ns, 41.037 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.834     | 23.834     | 23.834     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11263    | 0.11263    | 0.11263    |   0.0 |  0.46
Output  | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 |   0.0 |  0.00
Modify  | 0.38043    | 0.38043    | 0.38043    |   0.0 |  1.56
Other   |            | 0.04156    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8004 ave 8004 max 8004 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:  557790 ave 557790 max 557790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557790
Ave neighs/atom = 139.447
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 = 332.580491472467, Press = -12.2870766122988
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13096.377   -13096.377   -13266.971   -13266.971    330.02613    330.02613    67285.627    67285.627   -188.76405   -188.76405 
   10000   -13099.914   -13099.914   -13267.306   -13267.306     323.8294     323.8294    67312.701    67312.701   -566.11635   -566.11635 
Loop time of 28.0993 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.075 ns/day, 7.805 hours/ns, 35.588 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.491     | 27.491     | 27.491     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11351    | 0.11351    | 0.11351    |   0.0 |  0.40
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.45336    | 0.45336    | 0.45336    |   0.0 |  1.61
Other   |            | 0.04171    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8013 ave 8013 max 8013 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:  557646 ave 557646 max 557646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557646
Ave neighs/atom = 139.411
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 = 332.507551384258, Press = -4.24535561971721
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13099.914   -13099.914   -13267.306   -13267.306     323.8294     323.8294    67312.701    67312.701   -566.11635   -566.11635 
   11000   -13093.388   -13093.388   -13267.323   -13267.323    336.48792    336.48792    67237.245    67237.245    522.69816    522.69816 
Loop time of 29.5071 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.928 ns/day, 8.196 hours/ns, 33.890 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.818     | 28.818     | 28.818     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21337    | 0.21337    | 0.21337    |   0.0 |  0.72
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41402    | 0.41402    | 0.41402    |   0.0 |  1.40
Other   |            | 0.06204    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7956 ave 7956 max 7956 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:  557486 ave 557486 max 557486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557486
Ave neighs/atom = 139.371
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 = 332.547809874527, Press = 1.87827908195509
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13093.388   -13093.388   -13267.323   -13267.323    336.48792    336.48792    67237.245    67237.245    522.69816    522.69816 
   12000   -13087.027   -13087.027   -13262.012   -13262.012    338.51999    338.51999    67159.793    67159.793     1830.109     1830.109 
Loop time of 28.5597 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.025 ns/day, 7.933 hours/ns, 35.014 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.962     | 27.962     | 27.962     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053348   | 0.053348   | 0.053348   |   0.0 |  0.19
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.463      | 0.463      | 0.463      |   0.0 |  1.62
Other   |            | 0.08181    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8046 ave 8046 max 8046 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:  557696 ave 557696 max 557696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557696
Ave neighs/atom = 139.424
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 = 332.974613194778, Press = -7.95125820963483
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13087.027   -13087.027   -13262.012   -13262.012    338.51999    338.51999    67159.793    67159.793     1830.109     1830.109 
   13000   -13097.144   -13097.144   -13269.936   -13269.936     334.2786     334.2786    67363.626    67363.626   -1204.0345   -1204.0345 
Loop time of 27.9385 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.093 ns/day, 7.761 hours/ns, 35.793 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.084     | 27.084     | 27.084     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15361    | 0.15361    | 0.15361    |   0.0 |  0.55
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.61858    | 0.61858    | 0.61858    |   0.0 |  2.21
Other   |            | 0.082      |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8026 ave 8026 max 8026 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:  557996 ave 557996 max 557996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557996
Ave neighs/atom = 139.499
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 = 333.108513566877, Press = -8.94937426411534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13097.144   -13097.144   -13269.936   -13269.936     334.2786     334.2786    67363.626    67363.626   -1204.0345   -1204.0345 
   14000   -13091.728   -13091.728   -13265.567   -13265.567     336.3045     336.3045    67345.326    67345.326   -682.17588   -682.17588 
Loop time of 28.0145 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.084 ns/day, 7.782 hours/ns, 35.696 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.295     | 27.295     | 27.295     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21341    | 0.21341    | 0.21341    |   0.0 |  0.76
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42433    | 0.42433    | 0.42433    |   0.0 |  1.51
Other   |            | 0.08196    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7957 ave 7957 max 7957 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:  557530 ave 557530 max 557530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557530
Ave neighs/atom = 139.382
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 = 333.38072424422, Press = -1.60017778162751
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13091.728   -13091.728   -13265.567   -13265.567     336.3045     336.3045    67345.326    67345.326   -682.17588   -682.17588 
   15000   -13093.294   -13093.294   -13265.015   -13265.015    332.20698    332.20698    67257.412    67257.412    261.72047    261.72047 
Loop time of 28.4148 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.041 ns/day, 7.893 hours/ns, 35.193 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.918     | 27.918     | 27.918     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13358    | 0.13358    | 0.13358    |   0.0 |  0.47
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30143    | 0.30143    | 0.30143    |   0.0 |  1.06
Other   |            | 0.06163    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7998 ave 7998 max 7998 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:  557544 ave 557544 max 557544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557544
Ave neighs/atom = 139.386
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 = 333.403997641521, Press = -0.127767927444263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13093.294   -13093.294   -13265.015   -13265.015    332.20698    332.20698    67257.412    67257.412    261.72047    261.72047 
   16000   -13099.227   -13099.227   -13268.678   -13268.678    327.81343    327.81343    67208.712    67208.712    676.21372    676.21372 
Loop time of 25.8653 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.340 ns/day, 7.185 hours/ns, 38.662 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.398     | 25.398     | 25.398     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11324    | 0.11324    | 0.11324    |   0.0 |  0.44
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29262    | 0.29262    | 0.29262    |   0.0 |  1.13
Other   |            | 0.06168    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7996 ave 7996 max 7996 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:  557554 ave 557554 max 557554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557554
Ave neighs/atom = 139.388
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 = 333.447520168191, Press = -2.84535665685306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13099.227   -13099.227   -13268.678   -13268.678    327.81343    327.81343    67208.712    67208.712    676.21372    676.21372 
   17000    -13092.57    -13092.57   -13264.081   -13264.081    331.79945    331.79945    67336.904    67336.904   -533.24723   -533.24723 
Loop time of 25.4636 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.393 ns/day, 7.073 hours/ns, 39.272 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.935     | 24.935     | 24.935     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1137     | 0.1137     | 0.1137     |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.393      | 0.393      | 0.393      |   0.0 |  1.54
Other   |            | 0.02198    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8042 ave 8042 max 8042 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:  557980 ave 557980 max 557980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557980
Ave neighs/atom = 139.495
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 = 333.34206471066, Press = -4.92076888270623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13092.57    -13092.57   -13264.081   -13264.081    331.79945    331.79945    67336.904    67336.904   -533.24723   -533.24723 
   18000   -13097.464   -13097.464   -13268.418   -13268.418    330.72318    330.72318    67409.916    67409.916   -1750.6694   -1750.6694 
Loop time of 26.5558 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.254 ns/day, 7.377 hours/ns, 37.656 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.068     | 26.068     | 26.068     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09294    | 0.09294    | 0.09294    |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37286    | 0.37286    | 0.37286    |   0.0 |  1.40
Other   |            | 0.02169    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7979 ave 7979 max 7979 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:  557608 ave 557608 max 557608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557608
Ave neighs/atom = 139.402
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 = 333.200846495399, Press = 0.202801999886488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13097.464   -13097.464   -13268.418   -13268.418    330.72318    330.72318    67409.916    67409.916   -1750.6694   -1750.6694 
   19000   -13091.359   -13091.359   -13265.335   -13265.335    336.56766    336.56766    67226.651    67226.651    617.19612    617.19612 
Loop time of 24.7772 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.487 ns/day, 6.883 hours/ns, 40.360 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.259     | 24.259     | 24.259     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072723   | 0.072723   | 0.072723   |   0.0 |  0.29
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39326    | 0.39326    | 0.39326    |   0.0 |  1.59
Other   |            | 0.05196    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7978 ave 7978 max 7978 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:  557408 ave 557408 max 557408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557408
Ave neighs/atom = 139.352
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 = 333.201551803204, Press = 0.38152849281216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13091.359   -13091.359   -13265.335   -13265.335    336.56766    336.56766    67226.651    67226.651    617.19612    617.19612 
   20000   -13094.869   -13094.869    -13266.65    -13266.65    332.32226    332.32226    67201.141    67201.141    854.27886    854.27886 
Loop time of 24.5701 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.516 ns/day, 6.825 hours/ns, 40.700 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.143     | 24.143     | 24.143     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092694   | 0.092694   | 0.092694   |   0.0 |  0.38
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.29251    | 0.29251    | 0.29251    |   0.0 |  1.19
Other   |            | 0.04193    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8008 ave 8008 max 8008 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:  557844 ave 557844 max 557844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557844
Ave neighs/atom = 139.461
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 = 333.232687485529, Press = -2.53717635183194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13094.869   -13094.869    -13266.65    -13266.65    332.32226    332.32226    67201.141    67201.141    854.27886    854.27886 
   21000   -13094.478   -13094.478   -13265.331   -13265.331    330.52759    330.52759    67325.334    67325.334   -570.24443   -570.24443 
Loop time of 22.8618 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.779 ns/day, 6.351 hours/ns, 43.741 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.355     | 22.355     | 22.355     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13236    | 0.13236    | 0.13236    |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3124     | 0.3124     | 0.3124     |   0.0 |  1.37
Other   |            | 0.06188    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7985 ave 7985 max 7985 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:  557858 ave 557858 max 557858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557858
Ave neighs/atom = 139.464
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.378391429343, Press = -3.22381296913518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13094.478   -13094.478   -13265.331   -13265.331    330.52759    330.52759    67325.334    67325.334   -570.24443   -570.24443 
   22000   -13092.532   -13092.532   -13266.042   -13266.042    335.66688    335.66688    67362.465    67362.465   -996.13901   -996.13901 
Loop time of 23.5024 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.676 ns/day, 6.528 hours/ns, 42.549 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.094     | 23.094     | 23.094     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052715   | 0.052715   | 0.052715   |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31362    | 0.31362    | 0.31362    |   0.0 |  1.33
Other   |            | 0.04183    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8032 ave 8032 max 8032 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:  557538 ave 557538 max 557538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557538
Ave neighs/atom = 139.385
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 = 333.421619470066, Press = -0.0571371411952
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13092.532   -13092.532   -13266.042   -13266.042    335.66688    335.66688    67362.465    67362.465   -996.13901   -996.13901 
   23000   -13096.399   -13096.399   -13268.662   -13268.662    333.25551    333.25551    67251.323    67251.323    211.83763    211.83763 
Loop time of 22.0389 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.920 ns/day, 6.122 hours/ns, 45.374 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.583     | 21.583     | 21.583     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052441   | 0.052441   | 0.052441   |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34201    | 0.34201    | 0.34201    |   0.0 |  1.55
Other   |            | 0.06178    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7998 ave 7998 max 7998 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:  557462 ave 557462 max 557462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557462
Ave neighs/atom = 139.365
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 = 333.444165789907, Press = -0.286984270831445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13096.399   -13096.399   -13268.662   -13268.662    333.25551    333.25551    67251.323    67251.323    211.83763    211.83763 
   24000   -13095.695   -13095.695    -13269.67    -13269.67    336.56791    336.56791     67249.56     67249.56    197.64476    197.64476 
Loop time of 22.8168 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.787 ns/day, 6.338 hours/ns, 43.827 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.38      | 22.38      | 22.38      |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072669   | 0.072669   | 0.072669   |   0.0 |  0.32
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.32235    | 0.32235    | 0.32235    |   0.0 |  1.41
Other   |            | 0.04161    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8060 ave 8060 max 8060 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:  557754 ave 557754 max 557754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557754
Ave neighs/atom = 139.439
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 = 333.462159962827, Press = -1.19210424967857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13095.695   -13095.695    -13269.67    -13269.67    336.56791    336.56791     67249.56     67249.56    197.64476    197.64476 
   25000   -13090.094   -13090.094    -13263.62    -13263.62    335.69783    335.69783    67268.858    67268.858     303.3614     303.3614 
Loop time of 20.5779 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.199 ns/day, 5.716 hours/ns, 48.596 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.201     | 20.201     | 20.201     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05259    | 0.05259    | 0.05259    |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28294    | 0.28294    | 0.28294    |   0.0 |  1.37
Other   |            | 0.04173    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8000 ave 8000 max 8000 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:  557852 ave 557852 max 557852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557852
Ave neighs/atom = 139.463
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 = 333.489099667707, Press = -1.54142363091362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13090.094   -13090.094    -13263.62    -13263.62    335.69783    335.69783    67268.858    67268.858     303.3614     303.3614 
   26000   -13096.855   -13096.855   -13270.571   -13270.571    336.06433    336.06433    67327.411    67327.411    -811.7864    -811.7864 
Loop time of 16.8618 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.124 ns/day, 4.684 hours/ns, 59.306 timesteps/s
72.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.463     | 16.463     | 16.463     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072616   | 0.072616   | 0.072616   |   0.0 |  0.43
Output  | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 |   0.0 |  0.00
Modify  | 0.2852     | 0.2852     | 0.2852     |   0.0 |  1.69
Other   |            | 0.04141    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7966 ave 7966 max 7966 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:  557600 ave 557600 max 557600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557600
Ave neighs/atom = 139.4
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 = 333.56303796445, Press = -2.33656390570878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13096.855   -13096.855   -13270.571   -13270.571    336.06433    336.06433    67327.411    67327.411    -811.7864    -811.7864 
   27000   -13102.945   -13102.945   -13268.832   -13268.832    320.92098    320.92098    67297.154    67297.154   -471.52073   -471.52073 
Loop time of 18.0341 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.791 ns/day, 5.009 hours/ns, 55.450 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.586     | 17.586     | 17.586     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11348    | 0.11348    | 0.11348    |   0.0 |  0.63
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.29308    | 0.29308    | 0.29308    |   0.0 |  1.63
Other   |            | 0.04174    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8030 ave 8030 max 8030 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:  557352 ave 557352 max 557352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557352
Ave neighs/atom = 139.338
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 = 333.483199914736, Press = 0.817383537177461
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13102.945   -13102.945   -13268.832   -13268.832    320.92098    320.92098    67297.154    67297.154   -471.52073   -471.52073 
   28000   -13093.995   -13093.995   -13263.842   -13263.842    328.58071    328.58071    67165.407    67165.407    1425.6671    1425.6671 
Loop time of 19.9224 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.337 ns/day, 5.534 hours/ns, 50.195 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.569     | 19.569     | 19.569     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094621   | 0.094621   | 0.094621   |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23686    | 0.23686    | 0.23686    |   0.0 |  1.19
Other   |            | 0.022      |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7980 ave 7980 max 7980 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:  557680 ave 557680 max 557680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557680
Ave neighs/atom = 139.42
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 = 333.395966364135, Press = 0.240941723374664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13093.995   -13093.995   -13263.842   -13263.842    328.58071    328.58071    67165.407    67165.407    1425.6671    1425.6671 
   29000   -13091.264   -13091.264   -13265.529   -13265.529     337.1279     337.1279     67242.93     67242.93    435.22113    435.22113 
Loop time of 20.3614 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.243 ns/day, 5.656 hours/ns, 49.113 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.946     | 19.946     | 19.946     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075922   | 0.075922   | 0.075922   |   0.0 |  0.37
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.23779    | 0.23779    | 0.23779    |   0.0 |  1.17
Other   |            | 0.102      |            |       |  0.50

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8024 ave 8024 max 8024 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:  557936 ave 557936 max 557936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557936
Ave neighs/atom = 139.484
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 = 333.334801121421, Press = -1.93243382043152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13091.264   -13091.264   -13265.529   -13265.529     337.1279     337.1279     67242.93     67242.93    435.22113    435.22113 
   30000   -13096.983   -13096.983   -13267.317   -13267.317    329.52233    329.52233    67313.383    67313.383   -574.72516   -574.72516 
Loop time of 17.2659 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.004 ns/day, 4.796 hours/ns, 57.917 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.918     | 16.918     | 16.918     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073361   | 0.073361   | 0.073361   |   0.0 |  0.42
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.25238    | 0.25238    | 0.25238    |   0.0 |  1.46
Other   |            | 0.02178    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7996 ave 7996 max 7996 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:  557866 ave 557866 max 557866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557866
Ave neighs/atom = 139.466
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 = 333.36667735387, Press = -1.47188615998146
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13096.983   -13096.983   -13267.317   -13267.317    329.52233    329.52233    67313.383    67313.383   -574.72516   -574.72516 
   31000   -13091.312   -13091.312   -13268.101   -13268.101    342.01106    342.01106    67289.378    67289.378    -184.3454    -184.3454 
Loop time of 15.3364 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.634 ns/day, 4.260 hours/ns, 65.205 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.989     | 14.989     | 14.989     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092999   | 0.092999   | 0.092999   |   0.0 |  0.61
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.21241    | 0.21241    | 0.21241    |   0.0 |  1.39
Other   |            | 0.04172    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8001 ave 8001 max 8001 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:  557516 ave 557516 max 557516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557516
Ave neighs/atom = 139.379
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 = 333.424390747728, Press = 0.0650344458530756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13091.312   -13091.312   -13268.101   -13268.101    342.01106    342.01106    67289.378    67289.378    -184.3454    -184.3454 
   32000   -13100.764   -13100.764   -13272.114   -13272.114    331.48812    331.48812    67129.195    67129.195     1535.535     1535.535 
Loop time of 15.3777 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.619 ns/day, 4.272 hours/ns, 65.029 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.097     | 15.097     | 15.097     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086121   | 0.086121   | 0.086121   |   0.0 |  0.56
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.17255    | 0.17255    | 0.17255    |   0.0 |  1.12
Other   |            | 0.02215    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8015 ave 8015 max 8015 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:  557668 ave 557668 max 557668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557668
Ave neighs/atom = 139.417
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 = 333.362871641159, Press = -0.598997339712295
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13100.764   -13100.764   -13272.114   -13272.114    331.48812    331.48812    67129.195    67129.195     1535.535     1535.535 
   33000    -13094.54    -13094.54   -13268.252   -13268.252    336.05845    336.05845    67279.102    67279.102   -48.837477   -48.837477 
Loop time of 13.9926 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.175 ns/day, 3.887 hours/ns, 71.466 timesteps/s
87.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.686     | 13.686     | 13.686     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072923   | 0.072923   | 0.072923   |   0.0 |  0.52
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.21201    | 0.21201    | 0.21201    |   0.0 |  1.52
Other   |            | 0.02164    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7998 ave 7998 max 7998 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:  558072 ave 558072 max 558072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558072
Ave neighs/atom = 139.518
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 = 333.315328054792, Press = -2.77092914142812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -13094.54    -13094.54   -13268.252   -13268.252    336.05845    336.05845    67279.102    67279.102   -48.837477   -48.837477 
   34000   -13094.384   -13094.384   -13267.624   -13267.624    335.14347    335.14347     67356.44     67356.44   -1112.1827   -1112.1827 
Loop time of 14.4153 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.994 ns/day, 4.004 hours/ns, 69.371 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.088     | 14.088     | 14.088     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053132   | 0.053132   | 0.053132   |   0.0 |  0.37
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.25248    | 0.25248    | 0.25248    |   0.0 |  1.75
Other   |            | 0.02187    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8024 ave 8024 max 8024 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:  557622 ave 557622 max 557622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557622
Ave neighs/atom = 139.405
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 = 333.294859603794, Press = -0.529540538845478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13094.384   -13094.384   -13267.624   -13267.624    335.14347    335.14347     67356.44     67356.44   -1112.1827   -1112.1827 
   35000   -13098.554   -13098.554   -13270.122   -13270.122    331.91019    331.91019    67246.614    67246.614       139.63       139.63 
Loop time of 14.2909 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.046 ns/day, 3.970 hours/ns, 69.975 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.002     | 14.002     | 14.002     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05284    | 0.05284    | 0.05284    |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.21389    | 0.21389    | 0.21389    |   0.0 |  1.50
Other   |            | 0.02174    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7991 ave 7991 max 7991 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:  557446 ave 557446 max 557446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557446
Ave neighs/atom = 139.362
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
67273.1346555698

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0