# 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 3.519618335366251*${_u_distance}
variable latticeconst_converted equal 3.519618335366251*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51961833536625
Lattice spacing in x,y,z = 3.51962 3.51962 3.51962
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.1962 35.1962 35.1962)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000491142 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_ZhouWadleyJohnson_2001NISTretabulation_Ni__MO_593762436933_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 43600.0226057633    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43600.0226057633/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43600.0226057633/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43600.0226057633/(1*1*${_u_distance})
variable      V0_metal equal 43600.0226057633/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43600.0226057633*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43600.0226057633 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 7.56501
  ghost atom cutoff = 7.56501
  binsize = 3.7825, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.56501
      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   -17658.794   -17658.794   -17799.988   -17799.988       273.15       273.15    43600.023    43600.023    3459.2319    3459.2319 
    1000   -17503.874   -17503.874   -17654.784   -17654.784    291.94556    291.94556    44020.546    44020.546    957.65112    957.65112 
Loop time of 40.9307 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.111 ns/day, 11.370 hours/ns, 24.432 timesteps/s
30.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.974     | 39.974     | 39.974     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18865    | 0.18865    | 0.18865    |   0.0 |  0.46
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.72574    | 0.72574    | 0.72574    |   0.0 |  1.77
Other   |            | 0.04194    |            |       |  0.10

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   -17503.874   -17503.874   -17654.784   -17654.784    291.94556    291.94556    44020.546    44020.546    957.65112    957.65112 
    2000   -17516.725   -17516.725   -17654.734   -17654.734    266.98659    266.98659    44003.082    44003.082    1268.4959    1268.4959 
Loop time of 40.9412 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.110 ns/day, 11.373 hours/ns, 24.425 timesteps/s
31.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.256     | 40.256     | 40.256     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13308    | 0.13308    | 0.13308    |   0.0 |  0.33
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.47047    | 0.47047    | 0.47047    |   0.0 |  1.15
Other   |            | 0.08174    |            |       |  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:  675522 ave 675522 max 675522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675522
Ave neighs/atom = 168.881
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   -17516.725   -17516.725   -17654.734   -17654.734    266.98659    266.98659    44003.082    44003.082    1268.4959    1268.4959 
    3000   -17511.193   -17511.193   -17652.852   -17652.852    274.04877    274.04877    44035.917    44035.917     380.4346     380.4346 
Loop time of 38.4503 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.247 ns/day, 10.681 hours/ns, 26.008 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.729     | 37.729     | 37.729     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16057    | 0.16057    | 0.16057    |   0.0 |  0.42
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.51956    | 0.51956    | 0.51956    |   0.0 |  1.35
Other   |            | 0.04139    |            |       |  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:  675594 ave 675594 max 675594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675594
Ave neighs/atom = 168.899
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   -17511.193   -17511.193   -17652.852   -17652.852    274.04877    274.04877    44035.917    44035.917     380.4346     380.4346 
    4000    -17513.35    -17513.35   -17651.361   -17651.361    266.99219    266.99219    44054.094    44054.094    -349.9955    -349.9955 
Loop time of 39.5995 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.182 ns/day, 11.000 hours/ns, 25.253 timesteps/s
32.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.935     | 38.935     | 38.935     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11297    | 0.11297    | 0.11297    |   0.0 |  0.29
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.53009    | 0.53009    | 0.53009    |   0.0 |  1.34
Other   |            | 0.02131    |            |       |  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:  675202 ave 675202 max 675202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675202
Ave neighs/atom = 168.8
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    -17513.35    -17513.35   -17651.361   -17651.361    266.99219    266.99219    44054.094    44054.094    -349.9955    -349.9955 
    5000   -17512.478   -17512.478   -17655.934   -17655.934    277.52668    277.52668    44071.531    44071.531   -1353.9084   -1353.9084 
Loop time of 39.3796 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.194 ns/day, 10.939 hours/ns, 25.394 timesteps/s
32.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.737     | 38.737     | 38.737     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16946    | 0.16946    | 0.16946    |   0.0 |  0.43
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.39102    | 0.39102    | 0.39102    |   0.0 |  0.99
Other   |            | 0.08163    |            |       |  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:  673662 ave 673662 max 673662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673662
Ave neighs/atom = 168.416
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 = 276.441403194133, Press = -36.0194734337236
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   -17512.478   -17512.478   -17655.934   -17655.934    277.52668    277.52668    44071.531    44071.531   -1353.9084   -1353.9084 
    6000   -17511.873   -17511.873   -17659.207   -17659.207    285.02653    285.02653    44082.332    44082.332   -2064.5225   -2064.5225 
Loop time of 39.1455 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.207 ns/day, 10.874 hours/ns, 25.546 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    | 38.395     | 38.395     | 38.395     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18273    | 0.18273    | 0.18273    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.52658    | 0.52658    | 0.52658    |   0.0 |  1.35
Other   |            | 0.04114    |            |       |  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:  673980 ave 673980 max 673980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673980
Ave neighs/atom = 168.495
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.826982750154, Press = -25.208536563397
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   -17511.873   -17511.873   -17659.207   -17659.207    285.02653    285.02653    44082.332    44082.332   -2064.5225   -2064.5225 
    7000   -17515.172   -17515.172   -17654.384   -17654.384    269.31482    269.31482    44074.849    44074.849   -1418.1256   -1418.1256 
Loop time of 38.5552 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.241 ns/day, 10.710 hours/ns, 25.937 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    | 37.914     | 37.914     | 37.914     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15355    | 0.15355    | 0.15355    |   0.0 |  0.40
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44653    | 0.44653    | 0.44653    |   0.0 |  1.16
Other   |            | 0.04143    |            |       |  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:  673846 ave 673846 max 673846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673846
Ave neighs/atom = 168.462
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 = 273.259332195885, Press = -26.0457184539517
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   -17515.172   -17515.172   -17654.384   -17654.384    269.31482    269.31482    44074.849    44074.849   -1418.1256   -1418.1256 
    8000   -17510.536   -17510.536   -17654.116   -17654.116    277.76558    277.76558    44058.543    44058.543    -629.9441    -629.9441 
Loop time of 38.5351 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.242 ns/day, 10.704 hours/ns, 25.950 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    | 37.733     | 37.733     | 37.733     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19349    | 0.19349    | 0.19349    |   0.0 |  0.50
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.52689    | 0.52689    | 0.52689    |   0.0 |  1.37
Other   |            | 0.08156    |            |       |  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:  673206 ave 673206 max 673206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673206
Ave neighs/atom = 168.302
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 = 273.110596882384, Press = -10.2034416527621
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   -17510.536   -17510.536   -17654.116   -17654.116    277.76558    277.76558    44058.543    44058.543    -629.9441    -629.9441 
    9000   -17512.829   -17512.829   -17653.771   -17653.771    272.66248    272.66248    44036.941    44036.941    184.83428    184.83428 
Loop time of 38.556 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.241 ns/day, 10.710 hours/ns, 25.936 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    | 37.955     | 37.955     | 37.955     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13352    | 0.13352    | 0.13352    |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44641    | 0.44641    | 0.44641    |   0.0 |  1.16
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:  674572 ave 674572 max 674572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674572
Ave neighs/atom = 168.643
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 = 272.912129554861, Press = -3.89442939886282
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   -17512.829   -17512.829   -17653.771   -17653.771    272.66248    272.66248    44036.941    44036.941    184.83428    184.83428 
   10000   -17516.931   -17516.931   -17656.585   -17656.585     270.1711     270.1711    44017.955    44017.955    510.32284    510.32284 
Loop time of 38.1433 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.265 ns/day, 10.595 hours/ns, 26.217 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    | 37.324     | 37.324     | 37.324     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13274    | 0.13274    | 0.13274    |   0.0 |  0.35
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.56476    | 0.56476    | 0.56476    |   0.0 |  1.48
Other   |            | 0.1213     |            |       |  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:  674962 ave 674962 max 674962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674962
Ave neighs/atom = 168.74
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 = 272.8225330463, Press = -1.71636571211764
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   -17516.931   -17516.931   -17656.585   -17656.585     270.1711     270.1711    44017.955    44017.955    510.32284    510.32284 
   11000   -17510.842   -17510.842   -17653.027   -17653.027    275.06643    275.06643    44016.156    44016.156    1037.1117    1037.1117 
Loop time of 38.4107 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.249 ns/day, 10.670 hours/ns, 26.034 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    | 37.657     | 37.657     | 37.657     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11323    | 0.11323    | 0.11323    |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.57877    | 0.57877    | 0.57877    |   0.0 |  1.51
Other   |            | 0.06139    |            |       |  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:  675162 ave 675162 max 675162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675162
Ave neighs/atom = 168.791
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 = 272.701524646227, Press = -0.0298480019374525
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   -17510.842   -17510.842   -17653.027   -17653.027    275.06643    275.06643    44016.156    44016.156    1037.1117    1037.1117 
   12000   -17513.521   -17513.521    -17654.21    -17654.21    272.17311    272.17311    43985.294    43985.294    2006.7273    2006.7273 
Loop time of 38.632 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.236 ns/day, 10.731 hours/ns, 25.885 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    | 37.731     | 37.731     | 37.731     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1732     | 0.1732     | 0.1732     |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.68618    | 0.68618    | 0.68618    |   0.0 |  1.78
Other   |            | 0.04161    |            |       |  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:  675236 ave 675236 max 675236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675236
Ave neighs/atom = 168.809
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 = 272.790725635324, Press = 0.407201861792591
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   -17513.521   -17513.521    -17654.21    -17654.21    272.17311    272.17311    43985.294    43985.294    2006.7273    2006.7273 
   13000   -17510.104   -17510.104   -17654.133   -17654.133    278.63418    278.63418    43967.046    43967.046    2806.7241    2806.7241 
Loop time of 38.579 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.240 ns/day, 10.716 hours/ns, 25.921 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    | 37.858     | 37.858     | 37.858     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19391    | 0.19391    | 0.19391    |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46572    | 0.46572    | 0.46572    |   0.0 |  1.21
Other   |            | 0.06153    |            |       |  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:  675906 ave 675906 max 675906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675906
Ave neighs/atom = 168.976
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 = 273.073714463581, Press = 5.13621000862562
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   -17510.104   -17510.104   -17654.133   -17654.133    278.63418    278.63418    43967.046    43967.046    2806.7241    2806.7241 
   14000    -17515.65    -17515.65   -17658.271   -17658.271    275.91086    275.91086    44003.101    44003.101    1008.2059    1008.2059 
Loop time of 36.549 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.364 ns/day, 10.153 hours/ns, 27.361 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.719     | 35.719     | 35.719     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21298    | 0.21298    | 0.21298    |   0.0 |  0.58
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.55567    | 0.55567    | 0.55567    |   0.0 |  1.52
Other   |            | 0.0615     |            |       |  0.17

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:  676942 ave 676942 max 676942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676942
Ave neighs/atom = 169.236
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 = 273.13611856707, Press = 4.30919884888074
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    -17515.65    -17515.65   -17658.271   -17658.271    275.91086    275.91086    44003.101    44003.101    1008.2059    1008.2059 
   15000   -17509.943   -17509.943    -17654.19    -17654.19    279.05514    279.05514     44032.01     44032.01    314.95939    314.95939 
Loop time of 36.774 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.349 ns/day, 10.215 hours/ns, 27.193 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    | 35.913     | 35.913     | 35.913     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19394    | 0.19394    | 0.19394    |   0.0 |  0.53
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.5857     | 0.5857     | 0.5857     |   0.0 |  1.59
Other   |            | 0.08172    |            |       |  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:  676300 ave 676300 max 676300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676300
Ave neighs/atom = 169.075
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 = 273.146048311979, Press = 3.3126679106545
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   -17509.943   -17509.943    -17654.19    -17654.19    279.05514    279.05514     44032.01     44032.01    314.95939    314.95939 
   16000   -17511.542   -17511.542   -17654.361   -17654.361    276.29214    276.29214    44043.398    44043.398   -74.616921   -74.616921 
Loop time of 36.6402 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.358 ns/day, 10.178 hours/ns, 27.292 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    | 35.96      | 35.96      | 35.96      |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072908   | 0.072908   | 0.072908   |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.546      | 0.546      | 0.546      |   0.0 |  1.49
Other   |            | 0.06156    |            |       |  0.17

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:  674468 ave 674468 max 674468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674468
Ave neighs/atom = 168.617
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 = 273.066332040302, Press = 1.92444401737975
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   -17511.542   -17511.542   -17654.361   -17654.361    276.29214    276.29214    44043.398    44043.398   -74.616921   -74.616921 
   17000   -17512.696   -17512.696   -17653.843   -17653.843     273.0586     273.0586    44054.445    44054.445    -508.4824    -508.4824 
Loop time of 34.7209 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.488 ns/day, 9.645 hours/ns, 28.801 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.2       | 34.2       | 34.2       |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15306    | 0.15306    | 0.15306    |   0.0 |  0.44
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32666    | 0.32666    | 0.32666    |   0.0 |  0.94
Other   |            | 0.04149    |            |       |  0.12

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:  674622 ave 674622 max 674622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674622
Ave neighs/atom = 168.655
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 = 273.021935091873, Press = 1.44602986789553
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   -17512.696   -17512.696   -17653.843   -17653.843     273.0586     273.0586    44054.445    44054.445    -508.4824    -508.4824 
   18000   -17509.902   -17509.902   -17653.778   -17653.778    278.33787    278.33787    44080.996    44080.996   -1472.3129   -1472.3129 
Loop time of 36.8328 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.346 ns/day, 10.231 hours/ns, 27.150 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.114     | 36.114     | 36.114     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13264    | 0.13264    | 0.13264    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.50505    | 0.50505    | 0.50505    |   0.0 |  1.37
Other   |            | 0.08149    |            |       |  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:  674682 ave 674682 max 674682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674682
Ave neighs/atom = 168.671
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 = 273.015279948561, Press = 1.99329932654815
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   -17509.902   -17509.902   -17653.778   -17653.778    278.33787    278.33787    44080.996    44080.996   -1472.3129   -1472.3129 
   19000   -17512.185   -17512.185   -17654.354   -17654.354    275.03591    275.03591    44082.611    44082.611   -1648.8346   -1648.8346 
Loop time of 33.5643 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.574 ns/day, 9.323 hours/ns, 29.794 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    | 32.896     | 32.896     | 32.896     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17295    | 0.17295    | 0.17295    |   0.0 |  0.52
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.43438    | 0.43438    | 0.43438    |   0.0 |  1.29
Other   |            | 0.06126    |            |       |  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:  673542 ave 673542 max 673542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673542
Ave neighs/atom = 168.386
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.034941088954, Press = 1.69891321226875
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   -17512.185   -17512.185   -17654.354   -17654.354    275.03591    275.03591    44082.611    44082.611   -1648.8346   -1648.8346 
   20000   -17513.829   -17513.829   -17655.718   -17655.718    274.49414    274.49414    44086.868    44086.868   -1953.0431   -1953.0431 
Loop time of 30.7608 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.809 ns/day, 8.545 hours/ns, 32.509 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    | 30.222     | 30.222     | 30.222     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072601   | 0.072601   | 0.072601   |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44515    | 0.44515    | 0.44515    |   0.0 |  1.45
Other   |            | 0.02127    |            |       |  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:  673706 ave 673706 max 673706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673706
Ave neighs/atom = 168.427
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 = 273.030981786008, Press = 0.3488959910775
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   -17513.829   -17513.829   -17655.718   -17655.718    274.49414    274.49414    44086.868    44086.868   -1953.0431   -1953.0431 
   21000   -17513.081   -17513.081   -17653.778   -17653.778    272.18738    272.18738    44100.486    44100.486   -2314.7566   -2314.7566 
Loop time of 33.6754 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.566 ns/day, 9.354 hours/ns, 29.695 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    | 33.096     | 33.096     | 33.096     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13295    | 0.13295    | 0.13295    |   0.0 |  0.39
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.40501    | 0.40501    | 0.40501    |   0.0 |  1.20
Other   |            | 0.04126    |            |       |  0.12

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:  673278 ave 673278 max 673278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673278
Ave neighs/atom = 168.32
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 = 273.047653822569, Press = -1.31587052792107
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   -17513.081   -17513.081   -17653.778   -17653.778    272.18738    272.18738    44100.486    44100.486   -2314.7566   -2314.7566 
   22000   -17517.439   -17517.439   -17655.792   -17655.792    267.65452    267.65452    44070.898    44070.898   -1429.1721   -1429.1721 
Loop time of 34.438 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.509 ns/day, 9.566 hours/ns, 29.038 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.798     | 33.798     | 33.798     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.153      | 0.153      | 0.153      |   0.0 |  0.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44609    | 0.44609    | 0.44609    |   0.0 |  1.30
Other   |            | 0.04126    |            |       |  0.12

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:  673170 ave 673170 max 673170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673170
Ave neighs/atom = 168.292
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 = 272.971869566826, Press = -2.09478662301848
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   -17517.439   -17517.439   -17655.792   -17655.792    267.65452    267.65452    44070.898    44070.898   -1429.1721   -1429.1721 
   23000   -17513.115   -17513.115   -17653.864   -17653.864    272.28859    272.28859    44060.613    44060.613   -734.00461   -734.00461 
Loop time of 33.4581 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.582 ns/day, 9.294 hours/ns, 29.888 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    | 32.799     | 32.799     | 32.799     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21322    | 0.21322    | 0.21322    |   0.0 |  0.64
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.38442    | 0.38442    | 0.38442    |   0.0 |  1.15
Other   |            | 0.06197    |            |       |  0.19

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:  673998 ave 673998 max 673998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673998
Ave neighs/atom = 168.5
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.95541224573, Press = -0.774117745400532
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   -17513.115   -17513.115   -17653.864   -17653.864    272.28859    272.28859    44060.613    44060.613   -734.00461   -734.00461 
   24000   -17516.362   -17516.362   -17655.019   -17655.019     268.2406     268.2406    44043.036    44043.036   -257.03525   -257.03525 
Loop time of 32.8482 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.630 ns/day, 9.124 hours/ns, 30.443 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    | 32.181     | 32.181     | 32.181     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13255    | 0.13255    | 0.13255    |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.5034     | 0.5034     | 0.5034     |   0.0 |  1.53
Other   |            | 0.03148    |            |       |  0.10

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:  673862 ave 673862 max 673862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673862
Ave neighs/atom = 168.465
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 = 272.871776781499, Press = -1.18786655996329
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   -17516.362   -17516.362   -17655.019   -17655.019     268.2406     268.2406    44043.036    44043.036   -257.03525   -257.03525 
   25000   -17514.941   -17514.941   -17657.452   -17657.452    275.69584    275.69584    44024.532    44024.532    288.37794    288.37794 
Loop time of 31.6296 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.732 ns/day, 8.786 hours/ns, 31.616 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    | 31.073     | 31.073     | 31.073     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12236    | 0.12236    | 0.12236    |   0.0 |  0.39
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35283    | 0.35283    | 0.35283    |   0.0 |  1.12
Other   |            | 0.08141    |            |       |  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:  674630 ave 674630 max 674630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674630
Ave neighs/atom = 168.657
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 = 272.892574742584, Press = -0.711002711132935
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   -17514.941   -17514.941   -17657.452   -17657.452    275.69584    275.69584    44024.532    44024.532    288.37794    288.37794 
   26000   -17512.266   -17512.266   -17654.858   -17654.858    275.85317    275.85317    43998.234    43998.234    1529.1224    1529.1224 
Loop time of 30.0658 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.874 ns/day, 8.352 hours/ns, 33.260 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.556     | 29.556     | 29.556     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16303    | 0.16303    | 0.16303    |   0.0 |  0.54
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30504    | 0.30504    | 0.30504    |   0.0 |  1.01
Other   |            | 0.04129    |            |       |  0.14

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:  675750 ave 675750 max 675750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675750
Ave neighs/atom = 168.938
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 = 272.846846241716, Press = -0.60028971598157
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   -17512.266   -17512.266   -17654.858   -17654.858    275.85317    275.85317    43998.234    43998.234    1529.1224    1529.1224 
   27000   -17516.127   -17516.127   -17655.574   -17655.574    269.76948    269.76948    43950.438    43950.438    3207.0456    3207.0456 
Loop time of 30.5467 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.828 ns/day, 8.485 hours/ns, 32.737 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.861     | 29.861     | 29.861     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11045    | 0.11045    | 0.11045    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.5132     | 0.5132     | 0.5132     |   0.0 |  1.68
Other   |            | 0.06166    |            |       |  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:  675746 ave 675746 max 675746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675746
Ave neighs/atom = 168.936
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 = 272.818229701446, Press = 0.478507521218738
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   -17516.127   -17516.127   -17655.574   -17655.574    269.76948    269.76948    43950.438    43950.438    3207.0456    3207.0456 
   28000   -17512.013   -17512.013   -17655.865   -17655.865    278.29272    278.29272    43998.471    43998.471     1424.515     1424.515 
Loop time of 29.3671 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.942 ns/day, 8.158 hours/ns, 34.052 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.808     | 28.808     | 28.808     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19264    | 0.19264    | 0.19264    |   0.0 |  0.66
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34465    | 0.34465    | 0.34465    |   0.0 |  1.17
Other   |            | 0.02139    |            |       |  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:  676970 ave 676970 max 676970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676970
Ave neighs/atom = 169.243
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 = 272.831671667541, Press = 1.17844082979966
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   -17512.013   -17512.013   -17655.865   -17655.865    278.29272    278.29272    43998.471    43998.471     1424.515     1424.515 
   29000   -17515.041   -17515.041   -17657.006   -17657.006    274.64056    274.64056    44008.765    44008.765    924.10121    924.10121 
Loop time of 28.6134 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.020 ns/day, 7.948 hours/ns, 34.949 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.933     | 27.933     | 27.933     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21279    | 0.21279    | 0.21279    |   0.0 |  0.74
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40404    | 0.40404    | 0.40404    |   0.0 |  1.41
Other   |            | 0.06363    |            |       |  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:  675748 ave 675748 max 675748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675748
Ave neighs/atom = 168.937
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 = 272.918489677622, Press = 1.59421903899498
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   -17515.041   -17515.041   -17657.006   -17657.006    274.64056    274.64056    44008.765    44008.765    924.10121    924.10121 
   30000   -17512.195   -17512.195   -17654.451   -17654.451    275.20356    275.20356    44015.316    44015.316    959.37957    959.37957 
Loop time of 33.9526 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.545 ns/day, 9.431 hours/ns, 29.453 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.333     | 33.333     | 33.333     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15386    | 0.15386    | 0.15386    |   0.0 |  0.45
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38454    | 0.38454    | 0.38454    |   0.0 |  1.13
Other   |            | 0.08143    |            |       |  0.24

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:  675626 ave 675626 max 675626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675626
Ave neighs/atom = 168.906
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 = 272.931671021621, Press = 1.49556298991236
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 
   30000   -17512.195   -17512.195   -17654.451   -17654.451    275.20356    275.20356    44015.316    44015.316    959.37957    959.37957 
   31000   -17518.362   -17518.362   -17656.399   -17656.399    267.04022    267.04022    44005.725    44005.725    956.66351    956.66351 
Loop time of 34.6035 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.497 ns/day, 9.612 hours/ns, 28.899 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.998     | 33.998     | 33.998     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15392    | 0.15392    | 0.15392    |   0.0 |  0.44
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4098     | 0.4098     | 0.4098     |   0.0 |  1.18
Other   |            | 0.0415     |            |       |  0.12

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:  675372 ave 675372 max 675372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675372
Ave neighs/atom = 168.843
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 = 272.882102633646, Press = 2.7070021459402
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 
   31000   -17518.362   -17518.362   -17656.399   -17656.399    267.04022    267.04022    44005.725    44005.725    956.66351    956.66351 
   32000   -17513.931   -17513.931   -17655.405   -17655.405     273.6901     273.6901    44039.278    44039.278   -98.107303   -98.107303 
Loop time of 33.8838 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.550 ns/day, 9.412 hours/ns, 29.513 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    | 33.279     | 33.279     | 33.279     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094439   | 0.094439   | 0.094439   |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.48834    | 0.48834    | 0.48834    |   0.0 |  1.44
Other   |            | 0.02167    |            |       |  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:  675880 ave 675880 max 675880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675880
Ave neighs/atom = 168.97
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 = 272.883912968332, Press = 3.31817705123396
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 
   32000   -17513.931   -17513.931   -17655.405   -17655.405     273.6901     273.6901    44039.278    44039.278   -98.107303   -98.107303 
   33000   -17509.908   -17509.908   -17652.234   -17652.234    275.33911    275.33911    44053.023    44053.023    -275.4216    -275.4216 
Loop time of 31.4645 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.746 ns/day, 8.740 hours/ns, 31.782 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.858     | 30.858     | 30.858     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11386    | 0.11386    | 0.11386    |   0.0 |  0.36
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41092    | 0.41092    | 0.41092    |   0.0 |  1.31
Other   |            | 0.08189    |            |       |  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:  674916 ave 674916 max 674916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674916
Ave neighs/atom = 168.729
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.924832298253, Press = 2.31388919952436
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 
   33000   -17509.908   -17509.908   -17652.234   -17652.234    275.33911    275.33911    44053.023    44053.023    -275.4216    -275.4216 
   34000   -17515.646   -17515.646   -17655.154   -17655.154    269.88789    269.88789    44040.927    44040.927   -226.65715   -226.65715 
Loop time of 34.3917 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.512 ns/day, 9.553 hours/ns, 29.077 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.694     | 33.694     | 33.694     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11523    | 0.11523    | 0.11523    |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.51619    | 0.51619    | 0.51619    |   0.0 |  1.50
Other   |            | 0.0664     |            |       |  0.19

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:  673882 ave 673882 max 673882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673882
Ave neighs/atom = 168.47
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 = 272.974064529065, Press = 1.92721447919987
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 
   34000   -17515.646   -17515.646   -17655.154   -17655.154    269.88789    269.88789    44040.927    44040.927   -226.65715   -226.65715 
   35000   -17515.311   -17515.311   -17656.218   -17656.218    272.59524    272.59524    44051.122    44051.122   -595.27803   -595.27803 
Loop time of 33.3409 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.591 ns/day, 9.261 hours/ns, 29.993 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.729     | 32.729     | 32.729     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13398    | 0.13398    | 0.13398    |   0.0 |  0.40
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34597    | 0.34597    | 0.34597    |   0.0 |  1.04
Other   |            | 0.1321     |            |       |  0.40

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:  674594 ave 674594 max 674594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674594
Ave neighs/atom = 168.649
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 = 272.991424915683, Press = 1.10055294367597
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 
   35000   -17515.311   -17515.311   -17656.218   -17656.218    272.59524    272.59524    44051.122    44051.122   -595.27803   -595.27803 
   36000   -17515.986   -17515.986    -17656.82    -17656.82    272.45375    272.45375    44045.048    44045.048   -507.52456   -507.52456 
Loop time of 31.5443 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.739 ns/day, 8.762 hours/ns, 31.701 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    | 31.003     | 31.003     | 31.003     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074204   | 0.074204   | 0.074204   |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42545    | 0.42545    | 0.42545    |   0.0 |  1.35
Other   |            | 0.04186    |            |       |  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:  674180 ave 674180 max 674180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674180
Ave neighs/atom = 168.545
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 = 272.993989711846, Press = 0.843442777850697
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 
   36000   -17515.986   -17515.986    -17656.82    -17656.82    272.45375    272.45375    44045.048    44045.048   -507.52456   -507.52456 
   37000   -17511.747   -17511.747   -17651.843   -17651.843    271.02582    271.02582    44094.334    44094.334   -1850.0582   -1850.0582 
Loop time of 31.3428 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.757 ns/day, 8.706 hours/ns, 31.905 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    | 30.765     | 30.765     | 30.765     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063637   | 0.063637   | 0.063637   |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4721     | 0.4721     | 0.4721     |   0.0 |  1.51
Other   |            | 0.04165    |            |       |  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:  674606 ave 674606 max 674606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674606
Ave neighs/atom = 168.651
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 = 272.993708652498, Press = 0.991008296213323
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 
   37000   -17511.747   -17511.747   -17651.843   -17651.843    271.02582    271.02582    44094.334    44094.334   -1850.0582   -1850.0582 
   38000   -17517.994   -17517.994   -17659.304   -17659.304    273.37441    273.37441     44097.86     44097.86   -2728.2992   -2728.2992 
Loop time of 31.3192 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.759 ns/day, 8.700 hours/ns, 31.929 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.8       | 30.8       | 30.8       |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15043    | 0.15043    | 0.15043    |   0.0 |  0.48
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32686    | 0.32686    | 0.32686    |   0.0 |  1.04
Other   |            | 0.04155    |            |       |  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:  672534 ave 672534 max 672534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672534
Ave neighs/atom = 168.133
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 = 272.977255068716, Press = 0.412171604034756
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 
   38000   -17517.994   -17517.994   -17659.304   -17659.304    273.37441    273.37441     44097.86     44097.86   -2728.2992   -2728.2992 
   39000   -17510.128   -17510.128   -17651.308   -17651.308    273.12266    273.12266    44086.782    44086.782   -1507.1603   -1507.1603 
Loop time of 32.277 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.677 ns/day, 8.966 hours/ns, 30.982 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.657     | 31.657     | 31.657     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25382    | 0.25382    | 0.25382    |   0.0 |  0.79
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30471    | 0.30471    | 0.30471    |   0.0 |  0.94
Other   |            | 0.06185    |            |       |  0.19

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:  673742 ave 673742 max 673742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673742
Ave neighs/atom = 168.435
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
44038.6281059957

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0