# 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 3.520000994205475*${_u_distance}
variable latticeconst_converted equal 3.520000994205475*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000099420547
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000442028 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005
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 43614.2449558208    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2449558208/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2449558208/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2449558208/(1*1*${_u_distance})
variable      V0_metal equal 43614.2449558208/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2449558208*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2449558208 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -17670.19    -17670.19   -17801.046   -17801.046       253.15       253.15    43614.245    43614.245    3204.6187    3204.6187 
    1000   -17527.823   -17527.823   -17660.489   -17660.489     256.6527     256.6527    44230.998    44230.998    -1893.152    -1893.152 
Loop time of 37.4745 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.306 ns/day, 10.410 hours/ns, 26.685 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.784     | 36.784     | 36.784     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17834    | 0.17834    | 0.17834    |   0.0 |  0.48
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.41083    | 0.41083    | 0.41083    |   0.0 |  1.10
Other   |            | 0.1016     |            |       |  0.27

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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17527.823   -17527.823   -17660.489   -17660.489     256.6527     256.6527    44230.998    44230.998    -1893.152    -1893.152 
    2000   -17538.763   -17538.763   -17671.124   -17671.124    256.06231    256.06231    44153.242    44153.242   -261.80352   -261.80352 
Loop time of 38.4601 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.246 ns/day, 10.683 hours/ns, 26.001 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    | 37.769     | 37.769     | 37.769     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13259    | 0.13259    | 0.13259    |   0.0 |  0.34
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.53738    | 0.53738    | 0.53738    |   0.0 |  1.40
Other   |            | 0.02106    |            |       |  0.05

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:  685820 ave 685820 max 685820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685820
Ave neighs/atom = 171.455
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17538.763   -17538.763   -17671.124   -17671.124    256.06231    256.06231    44153.242    44153.242   -261.80352   -261.80352 
    3000   -17534.562   -17534.562    -17667.34    -17667.34     256.8676     256.8676     44185.42     44185.42   -1043.4631   -1043.4631 
Loop time of 38.2007 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.262 ns/day, 10.611 hours/ns, 26.178 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    | 37.467     | 37.467     | 37.467     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13304    | 0.13304    | 0.13304    |   0.0 |  0.35
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.47887    | 0.47887    | 0.47887    |   0.0 |  1.25
Other   |            | 0.1217     |            |       |  0.32

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:  689288 ave 689288 max 689288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 689288
Ave neighs/atom = 172.322
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17534.562   -17534.562    -17667.34    -17667.34     256.8676     256.8676     44185.42     44185.42   -1043.4631   -1043.4631 
    4000   -17535.586   -17535.586   -17668.086   -17668.086    256.33047    256.33047    44168.398    44168.398   -428.25864   -428.25864 
Loop time of 38.5344 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.242 ns/day, 10.704 hours/ns, 25.951 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    | 37.942     | 37.942     | 37.942     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092819   | 0.092819   | 0.092819   |   0.0 |  0.24
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.39789    | 0.39789    | 0.39789    |   0.0 |  1.03
Other   |            | 0.1015     |            |       |  0.26

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:  688294 ave 688294 max 688294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688294
Ave neighs/atom = 172.073
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17535.586   -17535.586   -17668.086   -17668.086    256.33047    256.33047    44168.398    44168.398   -428.25864   -428.25864 
    5000   -17536.674   -17536.674   -17668.216   -17668.216    254.47756    254.47756    44193.987    44193.987   -1551.0086   -1551.0086 
Loop time of 38.3063 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.256 ns/day, 10.641 hours/ns, 26.105 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.654     | 37.654     | 37.654     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17284    | 0.17284    | 0.17284    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39838    | 0.39838    | 0.39838    |   0.0 |  1.04
Other   |            | 0.08111    |            |       |  0.21

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:  688484 ave 688484 max 688484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688484
Ave neighs/atom = 172.121
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.887020823039, Press = -203.843707494894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17536.674   -17536.674   -17668.216   -17668.216    254.47756    254.47756    44193.987    44193.987   -1551.0086   -1551.0086 
    6000   -17534.608   -17534.608   -17667.801   -17667.801    257.67108    257.67108    44132.998    44132.998    1014.5966    1014.5966 
Loop time of 37.6555 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.294 ns/day, 10.460 hours/ns, 26.557 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.865     | 36.865     | 36.865     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16331    | 0.16331    | 0.16331    |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.56605    | 0.56605    | 0.56605    |   0.0 |  1.50
Other   |            | 0.0616     |            |       |  0.16

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:  687784 ave 687784 max 687784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687784
Ave neighs/atom = 171.946
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.675187820561, Press = 27.7878680937458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17534.608   -17534.608   -17667.801   -17667.801    257.67108    257.67108    44132.998    44132.998    1014.5966    1014.5966 
    7000   -17538.176   -17538.176   -17669.015   -17669.015    253.11653    253.11653    44215.388    44215.388   -2525.5481   -2525.5481 
Loop time of 37.7509 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.289 ns/day, 10.486 hours/ns, 26.489 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    | 37.091     | 37.091     | 37.091     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19326    | 0.19326    | 0.19326    |   0.0 |  0.51
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44491    | 0.44491    | 0.44491    |   0.0 |  1.18
Other   |            | 0.02135    |            |       |  0.06

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:  688738 ave 688738 max 688738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688738
Ave neighs/atom = 172.185
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.132289141252, Press = -6.45258683640115
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17538.176   -17538.176   -17669.015   -17669.015    253.11653    253.11653    44215.388    44215.388   -2525.5481   -2525.5481 
    8000   -17535.617   -17535.617   -17666.129   -17666.129    252.48506    252.48506    44098.237    44098.237    2628.1626    2628.1626 
Loop time of 37.3443 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.314 ns/day, 10.373 hours/ns, 26.778 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.694     | 36.694     | 36.694     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11284    | 0.11284    | 0.11284    |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45621    | 0.45621    | 0.45621    |   0.0 |  1.22
Other   |            | 0.0813     |            |       |  0.22

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:  687912 ave 687912 max 687912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687912
Ave neighs/atom = 171.978
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.801913153008, Press = 0.664452202144389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17535.617   -17535.617   -17666.129   -17666.129    252.48506    252.48506    44098.237    44098.237    2628.1626    2628.1626 
    9000   -17533.479   -17533.479   -17666.191   -17666.191    256.73886    256.73886    44206.533    44206.533   -1705.0593   -1705.0593 
Loop time of 35.0054 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.468 ns/day, 9.724 hours/ns, 28.567 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    | 34.426     | 34.426     | 34.426     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13293    | 0.13293    | 0.13293    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34378    | 0.34378    | 0.34378    |   0.0 |  0.98
Other   |            | 0.1031     |            |       |  0.29

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:  689560 ave 689560 max 689560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 689560
Ave neighs/atom = 172.39
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.246807262514, Press = 4.80942000111673
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17533.479   -17533.479   -17666.191   -17666.191    256.73886    256.73886    44206.533    44206.533   -1705.0593   -1705.0593 
   10000   -17538.374   -17538.374   -17668.349   -17668.349    251.44523    251.44523    44137.071    44137.071    731.07265    731.07265 
Loop time of 36.1201 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.392 ns/day, 10.033 hours/ns, 27.685 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.387     | 35.387     | 35.387     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23295    | 0.23295    | 0.23295    |   0.0 |  0.64
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.47925    | 0.47925    | 0.47925    |   0.0 |  1.33
Other   |            | 0.02126    |            |       |  0.06

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:  687246 ave 687246 max 687246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687246
Ave neighs/atom = 171.811
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.163010446643, Press = 3.73092086398267
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17538.374   -17538.374   -17668.349   -17668.349    251.44523    251.44523    44137.071    44137.071    731.07265    731.07265 
   11000   -17535.371   -17535.371   -17665.389   -17665.389    251.52764    251.52764    44182.036    44182.036   -673.43357   -673.43357 
Loop time of 34.9715 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.471 ns/day, 9.714 hours/ns, 28.595 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    | 34.354     | 34.354     | 34.354     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1327     | 0.1327     | 0.1327     |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40297    | 0.40297    | 0.40297    |   0.0 |  1.15
Other   |            | 0.08131    |            |       |  0.23

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:  689298 ave 689298 max 689298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 689298
Ave neighs/atom = 172.325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.011729241129, Press = 0.980573531848876
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17535.371   -17535.371   -17665.389   -17665.389    251.52764    251.52764    44182.036    44182.036   -673.43357   -673.43357 
   12000   -17536.222   -17536.222   -17665.701   -17665.701    250.48513    250.48513    44117.788    44117.788    1837.1383    1837.1383 
Loop time of 34.1128 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.533 ns/day, 9.476 hours/ns, 29.315 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.507     | 33.507     | 33.507     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24285    | 0.24285    | 0.24285    |   0.0 |  0.71
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3422     | 0.3422     | 0.3422     |   0.0 |  1.00
Other   |            | 0.02103    |            |       |  0.06

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:  687764 ave 687764 max 687764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687764
Ave neighs/atom = 171.941
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.023227225422, Press = 1.4643280296507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17536.222   -17536.222   -17665.701   -17665.701    250.48513    250.48513    44117.788    44117.788    1837.1383    1837.1383 
   13000   -17534.424   -17534.424   -17668.233   -17668.233    258.86212    258.86212    44222.539    44222.539   -2641.9016   -2641.9016 
Loop time of 33.8833 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.550 ns/day, 9.412 hours/ns, 29.513 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.292     | 33.292     | 33.292     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17295    | 0.17295    | 0.17295    |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3871     | 0.3871     | 0.3871     |   0.0 |  1.14
Other   |            | 0.0313     |            |       |  0.09

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:  688874 ave 688874 max 688874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688874
Ave neighs/atom = 172.219
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.161589482284, Press = 4.3576387051748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17534.424   -17534.424   -17668.233   -17668.233    258.86212    258.86212    44222.539    44222.539   -2641.9016   -2641.9016 
   14000   -17536.508   -17536.508   -17667.278   -17667.278    252.98473    252.98473    44119.098    44119.098    1590.8796    1590.8796 
Loop time of 31.9031 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.708 ns/day, 8.862 hours/ns, 31.345 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.405     | 31.405     | 31.405     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13279    | 0.13279    | 0.13279    |   0.0 |  0.42
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.28355    | 0.28355    | 0.28355    |   0.0 |  0.89
Other   |            | 0.08143    |            |       |  0.26

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:  687166 ave 687166 max 687166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687166
Ave neighs/atom = 171.792
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.138768499708, Press = -2.98549264247881
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17536.508   -17536.508   -17667.278   -17667.278    252.98473    252.98473    44119.098    44119.098    1590.8796    1590.8796 
   15000    -17535.21    -17535.21   -17665.995   -17665.995    253.01271    253.01271    44168.357    44168.357   -209.04594   -209.04594 
Loop time of 32.674 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.644 ns/day, 9.076 hours/ns, 30.605 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    | 32.088     | 32.088     | 32.088     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13307    | 0.13307    | 0.13307    |   0.0 |  0.41
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43208    | 0.43208    | 0.43208    |   0.0 |  1.32
Other   |            | 0.02132    |            |       |  0.07

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:  689286 ave 689286 max 689286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 689286
Ave neighs/atom = 172.321
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.177473987903, Press = 1.59655379837158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -17535.21    -17535.21   -17665.995   -17665.995    253.01271    253.01271    44168.357    44168.357   -209.04594   -209.04594 
   16000   -17531.584   -17531.584   -17664.546   -17664.546    257.22359    257.22359    44187.134    44187.134   -707.54852   -707.54852 
Loop time of 33.0865 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.611 ns/day, 9.191 hours/ns, 30.224 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.597     | 32.597     | 32.597     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092456   | 0.092456   | 0.092456   |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37571    | 0.37571    | 0.37571    |   0.0 |  1.14
Other   |            | 0.02143    |            |       |  0.06

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:  687622 ave 687622 max 687622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687622
Ave neighs/atom = 171.905
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.178108091074, Press = 0.532855343590678
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17531.584   -17531.584   -17664.546   -17664.546    257.22359    257.22359    44187.134    44187.134   -707.54852   -707.54852 
   17000   -17536.187   -17536.187   -17669.607   -17669.607     258.1113     258.1113    44159.155    44159.155   -288.94098   -288.94098 
Loop time of 33.9675 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.544 ns/day, 9.435 hours/ns, 29.440 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.289     | 33.289     | 33.289     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17582    | 0.17582    | 0.17582    |   0.0 |  0.52
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3817     | 0.3817     | 0.3817     |   0.0 |  1.12
Other   |            | 0.1212     |            |       |  0.36

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:  687652 ave 687652 max 687652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687652
Ave neighs/atom = 171.913
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 = 253.319579211817, Press = -0.256020293816642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17536.187   -17536.187   -17669.607   -17669.607     258.1113     258.1113    44159.155    44159.155   -288.94098   -288.94098 
   18000   -17532.423   -17532.423   -17662.969   -17662.969    252.55162    252.55162     44154.73     44154.73    797.32765    797.32765 
Loop time of 33.0372 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.615 ns/day, 9.177 hours/ns, 30.269 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.469     | 32.469     | 32.469     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12325    | 0.12325    | 0.12325    |   0.0 |  0.37
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36316    | 0.36316    | 0.36316    |   0.0 |  1.10
Other   |            | 0.08132    |            |       |  0.25

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:  689086 ave 689086 max 689086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 689086
Ave neighs/atom = 172.272
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.3289275944, Press = 0.616351492622496
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17532.423   -17532.423   -17662.969   -17662.969    252.55162    252.55162     44154.73     44154.73    797.32765    797.32765 
   19000   -17536.022   -17536.022   -17669.581   -17669.581    258.37938    258.37938    44179.907    44179.907    -1073.879    -1073.879 
Loop time of 38.2274 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.260 ns/day, 10.619 hours/ns, 26.159 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    | 37.624     | 37.624     | 37.624     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16869    | 0.16869    | 0.16869    |   0.0 |  0.44
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39326    | 0.39326    | 0.39326    |   0.0 |  1.03
Other   |            | 0.04124    |            |       |  0.11

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:  687990 ave 687990 max 687990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687990
Ave neighs/atom = 171.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.358235190941, Press = -2.14598681379584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17536.022   -17536.022   -17669.581   -17669.581    258.37938    258.37938    44179.907    44179.907    -1073.879    -1073.879 
   20000   -17530.592   -17530.592   -17662.414   -17662.414    255.01963    255.01963    44139.361    44139.361    1502.5041    1502.5041 
Loop time of 37.7472 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.289 ns/day, 10.485 hours/ns, 26.492 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.041     | 37.041     | 37.041     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17277    | 0.17277    | 0.17277    |   0.0 |  0.46
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.49258    | 0.49258    | 0.49258    |   0.0 |  1.30
Other   |            | 0.04112    |            |       |  0.11

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:  688932 ave 688932 max 688932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688932
Ave neighs/atom = 172.233
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.440991346428, Press = 4.10327321946049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17530.592   -17530.592   -17662.414   -17662.414    255.01963    255.01963    44139.361    44139.361    1502.5041    1502.5041 
   21000   -17535.413   -17535.413   -17666.226   -17666.226    253.06787    253.06787    44195.658    44195.658    -1322.915    -1322.915 
Loop time of 37.9286 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.278 ns/day, 10.536 hours/ns, 26.365 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.301     | 37.301     | 37.301     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11281    | 0.11281    | 0.11281    |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45375    | 0.45375    | 0.45375    |   0.0 |  1.20
Other   |            | 0.06148    |            |       |  0.16

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:  688490 ave 688490 max 688490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688490
Ave neighs/atom = 172.123
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.414875727854, Press = -1.93624249997081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17535.413   -17535.413   -17666.226   -17666.226    253.06787    253.06787    44195.658    44195.658    -1322.915    -1322.915 
   22000   -17534.568   -17534.568   -17665.565   -17665.565    253.42176    253.42176    44139.034    44139.034     1068.678     1068.678 
Loop time of 38.225 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.260 ns/day, 10.618 hours/ns, 26.161 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    | 37.627     | 37.627     | 37.627     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093013   | 0.093013   | 0.093013   |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38376    | 0.38376    | 0.38376    |   0.0 |  1.00
Other   |            | 0.1212     |            |       |  0.32

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:  687230 ave 687230 max 687230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687230
Ave neighs/atom = 171.808
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.378296245333, Press = 1.32377926619959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17534.568   -17534.568   -17665.565   -17665.565    253.42176    253.42176    44139.034    44139.034     1068.678     1068.678 
   23000   -17539.771   -17539.771   -17670.404   -17670.404    252.71742    252.71742    44187.156    44187.156   -1598.0142   -1598.0142 
Loop time of 35.7752 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.415 ns/day, 9.938 hours/ns, 27.952 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    | 35.02      | 35.02      | 35.02      |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19283    | 0.19283    | 0.19283    |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46573    | 0.46573    | 0.46573    |   0.0 |  1.30
Other   |            | 0.09706    |            |       |  0.27

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:  688756 ave 688756 max 688756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688756
Ave neighs/atom = 172.189
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.295280052853, Press = -1.00331561813078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17539.771   -17539.771   -17670.404   -17670.404    252.71742    252.71742    44187.156    44187.156   -1598.0142   -1598.0142 
   24000   -17533.754   -17533.754   -17666.042   -17666.042    255.91988    255.91988    44127.094    44127.094    1531.1182    1531.1182 
Loop time of 35.6904 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.421 ns/day, 9.914 hours/ns, 28.019 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.173     | 35.173     | 35.173     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11297    | 0.11297    | 0.11297    |   0.0 |  0.32
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.38339    | 0.38339    | 0.38339    |   0.0 |  1.07
Other   |            | 0.02129    |            |       |  0.06

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:  688274 ave 688274 max 688274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688274
Ave neighs/atom = 172.069
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.245887185409, Press = 1.05766921515254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17533.754   -17533.754   -17666.042   -17666.042    255.91988    255.91988    44127.094    44127.094    1531.1182    1531.1182 
   25000   -17538.942   -17538.942   -17667.957   -17667.957    249.58675    249.58675    44191.678    44191.678   -1423.9356   -1423.9356 
Loop time of 37.8254 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.284 ns/day, 10.507 hours/ns, 26.437 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.227     | 37.227     | 37.227     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14465    | 0.14465    | 0.14465    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43196    | 0.43196    | 0.43196    |   0.0 |  1.14
Other   |            | 0.02192    |            |       |  0.06

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:  688642 ave 688642 max 688642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688642
Ave neighs/atom = 172.161
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.20900332025, Press = -0.421856855417884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17538.942   -17538.942   -17667.957   -17667.957    249.58675    249.58675    44191.678    44191.678   -1423.9356   -1423.9356 
   26000   -17535.782   -17535.782   -17665.182   -17665.182    250.33355    250.33355    44112.233    44112.233    2160.9928    2160.9928 
Loop time of 35.1865 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.455 ns/day, 9.774 hours/ns, 28.420 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.599     | 34.599     | 34.599     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11321    | 0.11321    | 0.11321    |   0.0 |  0.32
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.45311    | 0.45311    | 0.45311    |   0.0 |  1.29
Other   |            | 0.02132    |            |       |  0.06

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:  687900 ave 687900 max 687900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687900
Ave neighs/atom = 171.975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.173335437491, Press = 0.663775926346152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17535.782   -17535.782   -17665.182   -17665.182    250.33355    250.33355    44112.233    44112.233    2160.9928    2160.9928 
   27000   -17538.864   -17538.864   -17668.486   -17668.486    250.76348    250.76348    44197.794    44197.794   -1766.4443   -1766.4443 
Loop time of 35.3212 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.446 ns/day, 9.811 hours/ns, 28.312 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.604     | 34.604     | 34.604     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2331     | 0.2331     | 0.2331     |   0.0 |  0.66
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.46252    | 0.46252    | 0.46252    |   0.0 |  1.31
Other   |            | 0.02141    |            |       |  0.06

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:  689060 ave 689060 max 689060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 689060
Ave neighs/atom = 172.265
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.186282660556, Press = 1.4979441506682
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17538.864   -17538.864   -17668.486   -17668.486    250.76348    250.76348    44197.794    44197.794   -1766.4443   -1766.4443 
   28000   -17536.633   -17536.633   -17667.951   -17667.951    254.04268    254.04268    44121.867    44121.867    1396.2433    1396.2433 
Loop time of 35.4241 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.439 ns/day, 9.840 hours/ns, 28.229 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.747     | 34.747     | 34.747     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1625     | 0.1625     | 0.1625     |   0.0 |  0.46
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.44299    | 0.44299    | 0.44299    |   0.0 |  1.25
Other   |            | 0.07118    |            |       |  0.20

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:  688120 ave 688120 max 688120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688120
Ave neighs/atom = 172.03
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.114179945522, Press = -1.44130949236285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17536.633   -17536.633   -17667.951   -17667.951    254.04268    254.04268    44121.867    44121.867    1396.2433    1396.2433 
   29000    -17537.31    -17537.31   -17667.478   -17667.478    251.82014    251.82014    44179.149    44179.149   -852.57527   -852.57527 
Loop time of 32.9223 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.624 ns/day, 9.145 hours/ns, 30.375 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.335     | 32.335     | 32.335     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11238    | 0.11238    | 0.11238    |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43345    | 0.43345    | 0.43345    |   0.0 |  1.32
Other   |            | 0.04137    |            |       |  0.13

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:  688692 ave 688692 max 688692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688692
Ave neighs/atom = 172.173
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.106036825044, Press = 2.48928552796356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -17537.31    -17537.31   -17667.478   -17667.478    251.82014    251.82014    44179.149    44179.149   -852.57527   -852.57527 
   30000   -17535.454   -17535.454   -17668.347   -17668.347    257.09173    257.09173    44155.857    44155.857    40.450452    40.450452 
Loop time of 33.91 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.548 ns/day, 9.419 hours/ns, 29.490 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    | 33.353     | 33.353     | 33.353     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1125     | 0.1125     | 0.1125     |   0.0 |  0.33
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38272    | 0.38272    | 0.38272    |   0.0 |  1.13
Other   |            | 0.06182    |            |       |  0.18

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:  688498 ave 688498 max 688498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688498
Ave neighs/atom = 172.125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
44160.4527633649

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0