# 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 3.5162327885627747*${_u_distance}
variable latticeconst_converted equal 3.5162327885627747*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51623278856277
Lattice spacing in x,y,z = 3.51623 3.51623 3.51623
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.1623 35.1623 35.1623)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.020565 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 EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_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 43474.3260430347    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43474.3260430347/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43474.3260430347/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43474.3260430347/(1*1*${_u_distance})
variable      V0_metal equal 43474.3260430347/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43474.3260430347*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43474.3260430347 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 = 8.9
  ghost atom cutoff = 8.9
  binsize = 4.45, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.527 | 7.527 | 7.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -19333.039   -19333.039   -19505.248   -19505.248       333.15       333.15    43474.326    43474.326    4230.9543    4230.9543 
    1000   -19150.427   -19150.427   -19322.414   -19322.414    332.72051    332.72051    43952.994    43952.994   -1885.2775   -1885.2775 
Loop time of 61.5948 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.403 ns/day, 17.110 hours/ns, 16.235 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.892     | 60.892     | 60.892     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12834    | 0.12834    | 0.12834    |   0.0 |  0.21
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.49101    | 0.49101    | 0.49101    |   0.0 |  0.80
Other   |            | 0.08326    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  992000 ave 992000 max 992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248
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) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -19150.427   -19150.427   -19322.414   -19322.414    332.72051    332.72051    43952.994    43952.994   -1885.2775   -1885.2775 
    2000    -19161.18    -19161.18   -19338.582   -19338.582    343.19693    343.19693    43886.686    43886.686   -357.10352   -357.10352 
Loop time of 62.9726 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.372 ns/day, 17.492 hours/ns, 15.880 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.254     | 62.254     | 62.254     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20598    | 0.20598    | 0.20598    |   0.0 |  0.33
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.44949    | 0.44949    | 0.44949    |   0.0 |  0.71
Other   |            | 0.06265    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10567 ave 10567 max 10567 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:  1.03703e+06 ave 1.03703e+06 max 1.03703e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1037032
Ave neighs/atom = 259.258
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) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -19161.18    -19161.18   -19338.582   -19338.582    343.19693    343.19693    43886.686    43886.686   -357.10352   -357.10352 
    3000    -19158.14    -19158.14   -19331.139   -19331.139    334.67921    334.67921    43872.882    43872.882    628.69606    628.69606 
Loop time of 65.0845 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.328 ns/day, 18.079 hours/ns, 15.365 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.384     | 64.384     | 64.384     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1862     | 0.1862     | 0.1862     |   0.0 |  0.29
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.49164    | 0.49164    | 0.49164    |   0.0 |  0.76
Other   |            | 0.02299    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10534 ave 10534 max 10534 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:  1.03795e+06 ave 1.03795e+06 max 1.03795e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1037946
Ave neighs/atom = 259.486
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) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -19158.14    -19158.14   -19331.139   -19331.139    334.67921    334.67921    43872.882    43872.882    628.69606    628.69606 
    4000   -19157.577   -19157.577   -19326.971   -19326.971    327.70501    327.70501     43898.69     43898.69    -156.4019    -156.4019 
Loop time of 62.7694 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.376 ns/day, 17.436 hours/ns, 15.931 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.057     | 62.057     | 62.057     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20715    | 0.20715    | 0.20715    |   0.0 |  0.33
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.48172    | 0.48172    | 0.48172    |   0.0 |  0.77
Other   |            | 0.02319    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10665 ave 10665 max 10665 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:  1.03893e+06 ave 1.03893e+06 max 1.03893e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1038932
Ave neighs/atom = 259.733
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) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -19157.577   -19157.577   -19326.971   -19326.971    327.70501    327.70501     43898.69     43898.69    -156.4019    -156.4019 
    5000   -19162.007   -19162.007   -19330.695   -19330.695    326.34012    326.34012    43859.818    43859.818    1103.9564    1103.9564 
Loop time of 65.3203 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.323 ns/day, 18.145 hours/ns, 15.309 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.609     | 64.609     | 64.609     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22593    | 0.22593    | 0.22593    |   0.0 |  0.35
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42264    | 0.42264    | 0.42264    |   0.0 |  0.65
Other   |            | 0.06287    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10512 ave 10512 max 10512 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:  1.03965e+06 ave 1.03965e+06 max 1.03965e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1039652
Ave neighs/atom = 259.913
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 = 333.109777591966, Press = -89.5366668311863
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -19162.007   -19162.007   -19330.695   -19330.695    326.34012    326.34012    43859.818    43859.818    1103.9564    1103.9564 
    6000   -19156.482   -19156.482   -19327.629   -19327.629    331.09551    331.09551    43918.761    43918.761   -1015.0619   -1015.0619 
Loop time of 63.884 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.352 ns/day, 17.746 hours/ns, 15.653 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.147     | 63.147     | 63.147     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12667    | 0.12667    | 0.12667    |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.52664    | 0.52664    | 0.52664    |   0.0 |  0.82
Other   |            | 0.08371    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10607 ave 10607 max 10607 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:  1.04038e+06 ave 1.04038e+06 max 1.04038e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1040378
Ave neighs/atom = 260.094
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 = 332.639717762823, Press = -36.0594451011048
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -19156.482   -19156.482   -19327.629   -19327.629    331.09551    331.09551    43918.761    43918.761   -1015.0619   -1015.0619 
    7000   -19162.618   -19162.618   -19330.925   -19330.925     325.6009     325.6009    43881.643    43881.643    235.22958    235.22958 
Loop time of 63.3156 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.365 ns/day, 17.588 hours/ns, 15.794 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.57      | 62.57      | 62.57      |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26631    | 0.26631    | 0.26631    |   0.0 |  0.42
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39643    | 0.39643    | 0.39643    |   0.0 |  0.63
Other   |            | 0.08292    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10510 ave 10510 max 10510 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:  1.0378e+06 ave 1.0378e+06 max 1.0378e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1037800
Ave neighs/atom = 259.45
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 = 333.083064646821, Press = 28.7479631955502
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -19162.618   -19162.618   -19330.925   -19330.925     325.6009     325.6009    43881.643    43881.643    235.22958    235.22958 
    8000   -19158.055   -19158.055   -19327.414   -19327.414    327.63804    327.63804    43850.807    43850.807    1670.4732    1670.4732 
Loop time of 66.961 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.290 ns/day, 18.600 hours/ns, 14.934 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.243     | 66.243     | 66.243     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15591    | 0.15591    | 0.15591    |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49879    | 0.49879    | 0.49879    |   0.0 |  0.74
Other   |            | 0.06296    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10543 ave 10543 max 10543 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:  1.03822e+06 ave 1.03822e+06 max 1.03822e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1038216
Ave neighs/atom = 259.554
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 = 332.801225946419, Press = -20.4776024985667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -19158.055   -19158.055   -19327.414   -19327.414    327.63804    327.63804    43850.807    43850.807    1670.4732    1670.4732 
    9000   -19163.798   -19163.798    -19331.85    -19331.85    325.10883    325.10883    43930.533    43930.533   -1758.2097   -1758.2097 
Loop time of 71.3857 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.210 ns/day, 19.829 hours/ns, 14.008 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.639     | 70.639     | 70.639     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20908    | 0.20908    | 0.20908    |   0.0 |  0.29
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.45457    | 0.45457    | 0.45457    |   0.0 |  0.64
Other   |            | 0.08278    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10592 ave 10592 max 10592 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:  1.04142e+06 ave 1.04142e+06 max 1.04142e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1041420
Ave neighs/atom = 260.355
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 = 332.475040429021, Press = 0.851818962707736
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -19163.798   -19163.798    -19331.85    -19331.85    325.10883    325.10883    43930.533    43930.533   -1758.2097   -1758.2097 
   10000   -19157.073   -19157.073   -19329.403   -19329.403    333.38335    333.38335    43874.555    43874.555    721.61087    721.61087 
Loop time of 70.1023 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.232 ns/day, 19.473 hours/ns, 14.265 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.47      | 69.47      | 69.47      |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16544    | 0.16544    | 0.16544    |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42401    | 0.42401    | 0.42401    |   0.0 |  0.60
Other   |            | 0.04262    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10451 ave 10451 max 10451 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:  1.03675e+06 ave 1.03675e+06 max 1.03675e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1036746
Ave neighs/atom = 259.187
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 = 332.278741555087, Press = 1.65733919769032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -19157.073   -19157.073   -19329.403   -19329.403    333.38335    333.38335    43874.555    43874.555    721.61087    721.61087 
   11000   -19156.522   -19156.522   -19330.203   -19330.203    335.99702    335.99702    43891.601    43891.601   -45.137505   -45.137505 
Loop time of 71.2847 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.212 ns/day, 19.801 hours/ns, 14.028 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.449     | 70.449     | 70.449     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20669    | 0.20669    | 0.20669    |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.56615    | 0.56615    | 0.56615    |   0.0 |  0.79
Other   |            | 0.06309    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10613 ave 10613 max 10613 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:  1.03878e+06 ave 1.03878e+06 max 1.03878e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1038778
Ave neighs/atom = 259.695
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 = 332.235044629421, Press = -4.22778509759536
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -19156.522   -19156.522   -19330.203   -19330.203    335.99702    335.99702    43891.601    43891.601   -45.137505   -45.137505 
   12000   -19159.531   -19159.531   -19332.154   -19332.154    333.95079    333.95079    43908.757    43908.757   -817.76173   -817.76173 
Loop time of 70.1698 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.231 ns/day, 19.492 hours/ns, 14.251 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.06      | 69.06      | 69.06      |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24613    | 0.24613    | 0.24613    |   0.0 |  0.35
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.72212    | 0.72212    | 0.72212    |   0.0 |  1.03
Other   |            | 0.1418     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10459 ave 10459 max 10459 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:  1.03883e+06 ave 1.03883e+06 max 1.03883e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1038834
Ave neighs/atom = 259.709
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 = 332.478134261919, Press = 1.56660910945438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -19159.531   -19159.531   -19332.154   -19332.154    333.95079    333.95079    43908.757    43908.757   -817.76173   -817.76173 
   13000   -19155.884   -19155.884   -19327.899   -19327.899    332.77424    332.77424    43808.413    43808.413    3382.0137    3382.0137 
Loop time of 70.4193 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.227 ns/day, 19.561 hours/ns, 14.201 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.646     | 69.646     | 69.646     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26522    | 0.26522    | 0.26522    |   0.0 |  0.38
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46545    | 0.46545    | 0.46545    |   0.0 |  0.66
Other   |            | 0.04268    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10592 ave 10592 max 10592 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:  1.03729e+06 ave 1.03729e+06 max 1.03729e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1037290
Ave neighs/atom = 259.322
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 = 332.591048531507, Press = -2.11996787537965
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -19155.884   -19155.884   -19327.899   -19327.899    332.77424    332.77424    43808.413    43808.413    3382.0137    3382.0137 
   14000   -19162.756   -19162.756   -19330.824   -19330.824    325.13801    325.13801    43959.166    43959.166   -2816.5182   -2816.5182 
Loop time of 71.8739 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.202 ns/day, 19.965 hours/ns, 13.913 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.119     | 71.119     | 71.119     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16668    | 0.16668    | 0.16668    |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45536    | 0.45536    | 0.45536    |   0.0 |  0.63
Other   |            | 0.133      |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10652 ave 10652 max 10652 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:  1.04297e+06 ave 1.04297e+06 max 1.04297e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1042970
Ave neighs/atom = 260.743
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 = 332.665685021617, Press = -6.38430440187283
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -19162.756   -19162.756   -19330.824   -19330.824    325.13801    325.13801    43959.166    43959.166   -2816.5182   -2816.5182 
   15000   -19155.331   -19155.331   -19329.536   -19329.536    337.01086    337.01086    43865.487    43865.487    1036.8833    1036.8833 
Loop time of 72.5013 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.192 ns/day, 20.139 hours/ns, 13.793 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.841     | 71.841     | 71.841     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14106    | 0.14106    | 0.14106    |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.45581    | 0.45581    | 0.45581    |   0.0 |  0.63
Other   |            | 0.06297    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10472 ave 10472 max 10472 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:  1.03447e+06 ave 1.03447e+06 max 1.03447e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1034466
Ave neighs/atom = 258.616
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 = 332.6910865093, Press = 5.00923470788573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -19155.331   -19155.331   -19329.536   -19329.536    337.01086    337.01086    43865.487    43865.487    1036.8833    1036.8833 
   16000   -19166.813   -19166.813   -19334.974   -19334.974    325.31727    325.31727    43876.324    43876.324    101.18953    101.18953 
Loop time of 79.5456 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.086 ns/day, 22.096 hours/ns, 12.571 timesteps/s
31.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.72      | 78.72      | 78.72      |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29663    | 0.29663    | 0.29663    |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.45617    | 0.45617    | 0.45617    |   0.0 |  0.57
Other   |            | 0.07302    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10629 ave 10629 max 10629 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:  1.04012e+06 ave 1.04012e+06 max 1.04012e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1040116
Ave neighs/atom = 260.029
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 = 332.595904324101, Press = -4.8373094840113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -19166.813   -19166.813   -19334.974   -19334.974    325.31727    325.31727    43876.324    43876.324    101.18953    101.18953 
   17000   -19158.004   -19158.004   -19330.163   -19330.163    333.05316    333.05316    43919.776    43919.776   -1109.8376   -1109.8376 
Loop time of 80.8893 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.068 ns/day, 22.469 hours/ns, 12.363 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.977     | 79.977     | 79.977     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16505    | 0.16505    | 0.16505    |   0.0 |  0.20
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.53951    | 0.53951    | 0.53951    |   0.0 |  0.67
Other   |            | 0.2076     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10558 ave 10558 max 10558 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:  1.0381e+06 ave 1.0381e+06 max 1.0381e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1038098
Ave neighs/atom = 259.524
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 = 332.580532325333, Press = 2.36429544496841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -19158.004   -19158.004   -19330.163   -19330.163    333.05316    333.05316    43919.776    43919.776   -1109.8376   -1109.8376 
   18000   -19159.847   -19159.847   -19332.538   -19332.538    334.08242    334.08242    43855.686    43855.686    1191.7059    1191.7059 
Loop time of 77.8395 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.110 ns/day, 21.622 hours/ns, 12.847 timesteps/s
32.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.174     | 77.174     | 77.174     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16629    | 0.16629    | 0.16629    |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.45626    | 0.45626    | 0.45626    |   0.0 |  0.59
Other   |            | 0.04284    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10571 ave 10571 max 10571 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:  1.03751e+06 ave 1.03751e+06 max 1.03751e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1037514
Ave neighs/atom = 259.378
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 = 332.477508920416, Press = -0.581292120190405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -19159.847   -19159.847   -19332.538   -19332.538    334.08242    334.08242    43855.686    43855.686    1191.7059    1191.7059 
   19000   -19159.155   -19159.155   -19332.536   -19332.536    335.41624    335.41624    43912.019    43912.019   -1041.9057   -1041.9057 
Loop time of 76.8795 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.124 ns/day, 21.355 hours/ns, 13.007 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.205     | 76.205     | 76.205     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16639    | 0.16639    | 0.16639    |   0.0 |  0.22
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4454     | 0.4454     | 0.4454     |   0.0 |  0.58
Other   |            | 0.06285    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10538 ave 10538 max 10538 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:  1.04027e+06 ave 1.04027e+06 max 1.04027e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1040272
Ave neighs/atom = 260.068
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 = 332.503139376508, Press = -1.71932380692129
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -19159.155   -19159.155   -19332.536   -19332.536    335.41624    335.41624    43912.019    43912.019   -1041.9057   -1041.9057 
   20000    -19163.34    -19163.34   -19333.747   -19333.747     329.6638     329.6638    43871.939    43871.939    466.30705    466.30705 
Loop time of 76.6836 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.127 ns/day, 21.301 hours/ns, 13.041 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.008     | 76.008     | 76.008     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065859   | 0.065859   | 0.065859   |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.52653    | 0.52653    | 0.52653    |   0.0 |  0.69
Other   |            | 0.08283    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10561 ave 10561 max 10561 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:  1.03715e+06 ave 1.03715e+06 max 1.03715e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1037148
Ave neighs/atom = 259.287
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 = 332.391201135865, Press = -0.143602079919318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -19163.34    -19163.34   -19333.747   -19333.747     329.6638     329.6638    43871.939    43871.939    466.30705    466.30705 
   21000   -19157.071   -19157.071   -19332.423   -19332.423    339.22955    339.22955     43895.56     43895.56   -328.96291   -328.96291 
Loop time of 76.1029 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.135 ns/day, 21.140 hours/ns, 13.140 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.237     | 75.237     | 75.237     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21651    | 0.21651    | 0.21651    |   0.0 |  0.28
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.546      | 0.546      | 0.546      |   0.0 |  0.72
Other   |            | 0.1029     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10603 ave 10603 max 10603 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:  1.03862e+06 ave 1.03862e+06 max 1.03862e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1038618
Ave neighs/atom = 259.654
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 = 332.422642679948, Press = -1.20246761295567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -19157.071   -19157.071   -19332.423   -19332.423    339.22955    339.22955     43895.56     43895.56   -328.96291   -328.96291 
   22000   -19160.049   -19160.049   -19331.848   -19331.848    332.35787    332.35787    43886.456    43886.456    5.2152129    5.2152129 
Loop time of 76.3972 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.131 ns/day, 21.221 hours/ns, 13.089 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.605     | 75.605     | 75.605     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18271    | 0.18271    | 0.18271    |   0.0 |  0.24
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.56616    | 0.56616    | 0.56616    |   0.0 |  0.74
Other   |            | 0.04293    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10439 ave 10439 max 10439 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:  1.03863e+06 ave 1.03863e+06 max 1.03863e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1038634
Ave neighs/atom = 259.659
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 = 332.348316773579, Press = 0.027766463230253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -19160.049   -19160.049   -19331.848   -19331.848    332.35787    332.35787    43886.456    43886.456    5.2152129    5.2152129 
   23000   -19157.639   -19157.639    -19328.87    -19328.87    331.25854    331.25854    43881.587    43881.587    356.43107    356.43107 
Loop time of 74.2268 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.164 ns/day, 20.619 hours/ns, 13.472 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.412     | 73.412     | 73.412     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22593    | 0.22593    | 0.22593    |   0.0 |  0.30
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.52569    | 0.52569    | 0.52569    |   0.0 |  0.71
Other   |            | 0.0629     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10578 ave 10578 max 10578 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:  1.03818e+06 ave 1.03818e+06 max 1.03818e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1038178
Ave neighs/atom = 259.545
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 = 332.326829764866, Press = -0.858161859986594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -19157.639   -19157.639    -19328.87    -19328.87    331.25854    331.25854    43881.587    43881.587    356.43107    356.43107 
   24000    -19153.12    -19153.12   -19327.029   -19327.029    336.43937    336.43937    43924.165    43924.165   -1113.5039   -1113.5039 
Loop time of 72.1546 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.043 hours/ns, 13.859 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.319     | 71.319     | 71.319     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19553    | 0.19553    | 0.19553    |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.53779    | 0.53779    | 0.53779    |   0.0 |  0.75
Other   |            | 0.1027     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10432 ave 10432 max 10432 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:  1.03961e+06 ave 1.03961e+06 max 1.03961e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1039610
Ave neighs/atom = 259.902
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 = 332.35862082988, Press = -0.792105830773888
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -19153.12    -19153.12   -19327.029   -19327.029    336.43937    336.43937    43924.165    43924.165   -1113.5039   -1113.5039 
   25000   -19160.469   -19160.469   -19329.147   -19329.147    326.32033    326.32033    43842.135    43842.135    1900.3516    1900.3516 
Loop time of 72.0141 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.200 ns/day, 20.004 hours/ns, 13.886 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.35      | 71.35      | 71.35      |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28617    | 0.28617    | 0.28617    |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29485    | 0.29485    | 0.29485    |   0.0 |  0.41
Other   |            | 0.08283    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10537 ave 10537 max 10537 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:  1.03732e+06 ave 1.03732e+06 max 1.03732e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1037320
Ave neighs/atom = 259.33
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 = 332.478338000874, Press = 0.558067879997557
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -19160.469   -19160.469   -19329.147   -19329.147    326.32033    326.32033    43842.135    43842.135    1900.3516    1900.3516 
   26000   -19153.763   -19153.763   -19329.908   -19329.908    340.76495    340.76495    43935.876    43935.876   -1723.2565   -1723.2565 
Loop time of 68.2986 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.265 ns/day, 18.972 hours/ns, 14.642 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.573     | 67.573     | 67.573     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10623    | 0.10623    | 0.10623    |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.59604    | 0.59604    | 0.59604    |   0.0 |  0.87
Other   |            | 0.02288    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10593 ave 10593 max 10593 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:  1.04111e+06 ave 1.04111e+06 max 1.04111e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1041114
Ave neighs/atom = 260.279
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 = 332.607943555268, Press = -3.68691948357802
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -19153.763   -19153.763   -19329.908   -19329.908    340.76495    340.76495    43935.876    43935.876   -1723.2565   -1723.2565 
   27000   -19156.289   -19156.289   -19329.116   -19329.116    334.34508    334.34508    43898.766    43898.766   -171.28279   -171.28279 
Loop time of 65.6291 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.316 ns/day, 18.230 hours/ns, 15.237 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.024     | 65.024     | 65.024     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1858     | 0.1858     | 0.1858     |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37749    | 0.37749    | 0.37749    |   0.0 |  0.58
Other   |            | 0.04131    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10457 ave 10457 max 10457 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:  1.03703e+06 ave 1.03703e+06 max 1.03703e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1037034
Ave neighs/atom = 259.259
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 = 332.645683569941, Press = 2.41950453250756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -19156.289   -19156.289   -19329.116   -19329.116    334.34508    334.34508    43898.766    43898.766   -171.28279   -171.28279 
   28000   -19161.319   -19161.319   -19332.655   -19332.655    331.46079    331.46079    43866.328    43866.328    838.23098    838.23098 
Loop time of 65.0022 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.329 ns/day, 18.056 hours/ns, 15.384 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.358     | 64.358     | 64.358     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14649    | 0.14649    | 0.14649    |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43471    | 0.43471    | 0.43471    |   0.0 |  0.67
Other   |            | 0.06274    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10598 ave 10598 max 10598 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:  1.03781e+06 ave 1.03781e+06 max 1.03781e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1037810
Ave neighs/atom = 259.452
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 = 332.733307690536, Press = -1.17972835613993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -19161.319   -19161.319   -19332.655   -19332.655    331.46079    331.46079    43866.328    43866.328    838.23098    838.23098 
   29000   -19153.148   -19153.148   -19329.085   -19329.085    340.36099    340.36099    43909.512    43909.512   -719.70197   -719.70197 
Loop time of 60.0681 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.438 ns/day, 16.686 hours/ns, 16.648 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.436     | 59.436     | 59.436     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16677    | 0.16677    | 0.16677    |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44243    | 0.44243    | 0.44243    |   0.0 |  0.74
Other   |            | 0.02264    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10492 ave 10492 max 10492 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:  1.03909e+06 ave 1.03909e+06 max 1.03909e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1039092
Ave neighs/atom = 259.773
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 = 332.81788221927, Press = -0.234672097201428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -19153.148   -19153.148   -19329.085   -19329.085    340.36099    340.36099    43909.512    43909.512   -719.70197   -719.70197 
   30000   -19160.711   -19160.711   -19333.092   -19333.092    333.48233    333.48233    43878.536    43878.536    320.89279    320.89279 
Loop time of 64.7611 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.334 ns/day, 17.989 hours/ns, 15.441 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.922     | 63.922     | 63.922     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28126    | 0.28126    | 0.28126    |   0.0 |  0.43
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47423    | 0.47423    | 0.47423    |   0.0 |  0.73
Other   |            | 0.08306    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10560 ave 10560 max 10560 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:  1.03825e+06 ave 1.03825e+06 max 1.03825e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1038248
Ave neighs/atom = 259.562
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 = 332.900923813309, Press = -0.354689265763727
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -19160.711   -19160.711   -19333.092   -19333.092    333.48233    333.48233    43878.536    43878.536    320.89279    320.89279 
   31000    -19161.96    -19161.96   -19331.511   -19331.511    328.00789    328.00789    43886.648    43886.648    30.277772    30.277772 
Loop time of 68.4313 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.263 ns/day, 19.009 hours/ns, 14.613 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.756     | 67.756     | 67.756     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22699    | 0.22699    | 0.22699    |   0.0 |  0.33
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.37596    | 0.37596    | 0.37596    |   0.0 |  0.55
Other   |            | 0.07185    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10496 ave 10496 max 10496 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:  1.03861e+06 ave 1.03861e+06 max 1.03861e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1038608
Ave neighs/atom = 259.652
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 = 332.951125364593, Press = -1.15988494325082
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -19161.96    -19161.96   -19331.511   -19331.511    328.00789    328.00789    43886.648    43886.648    30.277772    30.277772 
   32000   -19159.669   -19159.669   -19331.707   -19331.707    332.82023    332.82023      43899.9      43899.9   -531.48154   -531.48154 
Loop time of 67.3909 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.282 ns/day, 18.720 hours/ns, 14.839 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.736     | 66.736     | 66.736     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1266     | 0.1266     | 0.1266     |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42544    | 0.42544    | 0.42544    |   0.0 |  0.63
Other   |            | 0.1031     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10543 ave 10543 max 10543 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:  1.03829e+06 ave 1.03829e+06 max 1.03829e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1038288
Ave neighs/atom = 259.572
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 = 332.855998399215, Press = 0.207463492552517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -19159.669   -19159.669   -19331.707   -19331.707    332.82023    332.82023      43899.9      43899.9   -531.48154   -531.48154 
   33000   -19160.775   -19160.775   -19336.113   -19336.113    339.20326    339.20326    43861.115    43861.115     948.1785     948.1785 
Loop time of 63.2719 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.366 ns/day, 17.576 hours/ns, 15.805 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.541     | 62.541     | 62.541     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20919    | 0.20919    | 0.20919    |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44719    | 0.44719    | 0.44719    |   0.0 |  0.71
Other   |            | 0.07407    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10631 ave 10631 max 10631 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:  1.03748e+06 ave 1.03748e+06 max 1.03748e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1037484
Ave neighs/atom = 259.371
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 = 332.860156115684, Press = -0.78118106484414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -19160.775   -19160.775   -19336.113   -19336.113    339.20326    339.20326    43861.115    43861.115     948.1785     948.1785 
   34000   -19157.466   -19157.466   -19330.019   -19330.019    333.81473    333.81473    43938.954    43938.954   -1870.7557   -1870.7557 
Loop time of 63.5515 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.360 ns/day, 17.653 hours/ns, 15.735 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.915     | 62.915     | 62.915     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18674    | 0.18674    | 0.18674    |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40683    | 0.40683    | 0.40683    |   0.0 |  0.64
Other   |            | 0.04324    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10489 ave 10489 max 10489 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:  1.03875e+06 ave 1.03875e+06 max 1.03875e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1038746
Ave neighs/atom = 259.687
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 = 332.851763025897, Press = -1.11355461000914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -19157.466   -19157.466   -19330.019   -19330.019    333.81473    333.81473    43938.954    43938.954   -1870.7557   -1870.7557 
   35000   -19160.149   -19160.149   -19330.964   -19330.964    330.45305    330.45305    43854.995    43854.995    1387.9197    1387.9197 
Loop time of 62.6639 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.379 ns/day, 17.407 hours/ns, 15.958 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.048     | 62.048     | 62.048     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16737    | 0.16737    | 0.16737    |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4254     | 0.4254     | 0.4254     |   0.0 |  0.68
Other   |            | 0.02333    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10643 ave 10643 max 10643 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:  1.03582e+06 ave 1.03582e+06 max 1.03582e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1035816
Ave neighs/atom = 258.954
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 = 332.886382677358, Press = 1.67362310819789
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -19160.149   -19160.149   -19330.964   -19330.964    330.45305    330.45305    43854.995    43854.995    1387.9197    1387.9197 
   36000   -19154.688   -19154.688   -19327.287   -19327.287    333.90428    333.90428    43890.076    43890.076    245.17992    245.17992 
Loop time of 62.2554 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.388 ns/day, 17.293 hours/ns, 16.063 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.672     | 61.672     | 61.672     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12707    | 0.12707    | 0.12707    |   0.0 |  0.20
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35578    | 0.35578    | 0.35578    |   0.0 |  0.57
Other   |            | 0.1008     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10571 ave 10571 max 10571 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:  1.03962e+06 ave 1.03962e+06 max 1.03962e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1039618
Ave neighs/atom = 259.904
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 = 332.925586292132, Press = -2.4962607616216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -19154.688   -19154.688   -19327.287   -19327.287    333.90428    333.90428    43890.076    43890.076    245.17992    245.17992 
   37000   -19161.226   -19161.226   -19330.957   -19330.957     328.3577     328.3577    43898.168    43898.168   -453.81109   -453.81109 
Loop time of 61.2507 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.411 ns/day, 17.014 hours/ns, 16.326 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.629     | 60.629     | 60.629     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10667    | 0.10667    | 0.10667    |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37216    | 0.37216    | 0.37216    |   0.0 |  0.61
Other   |            | 0.1432     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10563 ave 10563 max 10563 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:  1.03874e+06 ave 1.03874e+06 max 1.03874e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1038744
Ave neighs/atom = 259.686
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
43888.9540811138

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0