# 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 3.5224674642086033*${_u_distance}
variable latticeconst_converted equal 3.5224674642086033*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.5224674642086
Lattice spacing in x,y,z = 3.52247 3.52247 3.52247
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2247 35.2247 35.2247)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000357866 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_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_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 43705.9909139024    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43705.9909139024/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43705.9909139024/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43705.9909139024/(1*1*${_u_distance})
variable      V0_metal equal 43705.9909139024/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43705.9909139024*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43705.9909139024 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.18
  ghost atom cutoff = 7.18
  binsize = 3.59, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.18
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17622.427   -17622.427   -17794.636   -17794.636       333.15       333.15    43705.991    43705.991    4208.4945    4208.4945 
    1000   -17445.911   -17445.911   -17622.289   -17622.289    341.21458    341.21458    44902.754    44902.754   -370.70687   -370.70687 
Loop time of 26.5706 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.252 ns/day, 7.381 hours/ns, 37.636 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    | 25.986     | 25.986     | 25.986     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11438    | 0.11438    | 0.11438    |   0.0 |  0.43
Output  | 0.02008    | 0.02008    | 0.02008    |   0.0 |  0.08
Modify  | 0.36893    | 0.36893    | 0.36893    |   0.0 |  1.39
Other   |            | 0.08116    |            |       |  0.31

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

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17445.911   -17445.911   -17622.289   -17622.289    341.21458    341.21458    44902.754    44902.754   -370.70687   -370.70687 
    2000   -17456.061   -17456.061   -17629.799   -17629.799    336.10944    336.10944    44852.108    44852.108    208.42143    208.42143 
Loop time of 27.0929 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.189 ns/day, 7.526 hours/ns, 36.910 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    | 26.456     | 26.456     | 26.456     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20811    | 0.20811    | 0.20811    |   0.0 |  0.77
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.36823    | 0.36823    | 0.36823    |   0.0 |  1.36
Other   |            | 0.06094    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7780 ave 7780 max 7780 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:  554382 ave 554382 max 554382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554382
Ave neighs/atom = 138.595
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17456.061   -17456.061   -17629.799   -17629.799    336.10944    336.10944    44852.108    44852.108    208.42143    208.42143 
    3000   -17456.574   -17456.574   -17625.714   -17625.714    327.21134    327.21134    44849.213    44849.213    1026.7038    1026.7038 
Loop time of 27.5457 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.137 ns/day, 7.652 hours/ns, 36.303 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.834     | 26.834     | 26.834     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11075    | 0.11075    | 0.11075    |   0.0 |  0.40
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.53946    | 0.53946    | 0.53946    |   0.0 |  1.96
Other   |            | 0.06105    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7886 ave 7886 max 7886 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:  555000 ave 555000 max 555000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555000
Ave neighs/atom = 138.75
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17456.574   -17456.574   -17625.714   -17625.714    327.21134    327.21134    44849.213    44849.213    1026.7038    1026.7038 
    4000   -17451.537   -17451.537   -17622.977   -17622.977    331.66251    331.66251    44871.703    44871.703    649.70471    649.70471 
Loop time of 27.6173 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.128 ns/day, 7.671 hours/ns, 36.209 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.938     | 26.938     | 26.938     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13079    | 0.13079    | 0.13079    |   0.0 |  0.47
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.46804    | 0.46804    | 0.46804    |   0.0 |  1.69
Other   |            | 0.08093    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7834 ave 7834 max 7834 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:  554882 ave 554882 max 554882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554882
Ave neighs/atom = 138.72
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17451.537   -17451.537   -17622.977   -17622.977    331.66251    331.66251    44871.703    44871.703    649.70471    649.70471 
    5000   -17459.096   -17459.096    -17629.15    -17629.15    328.97996    328.97996    44822.649    44822.649    1438.3242    1438.3242 
Loop time of 27.4608 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.146 ns/day, 7.628 hours/ns, 36.415 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    | 26.729     | 26.729     | 26.729     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24136    | 0.24136    | 0.24136    |   0.0 |  0.88
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.43974    | 0.43974    | 0.43974    |   0.0 |  1.60
Other   |            | 0.05081    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7900 ave 7900 max 7900 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:  554690 ave 554690 max 554690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554690
Ave neighs/atom = 138.673
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 = 330.958060150344, Press = 276.145231964199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17459.096   -17459.096    -17629.15    -17629.15    328.97996    328.97996    44822.649    44822.649    1438.3242    1438.3242 
    6000   -17451.376   -17451.376   -17625.281   -17625.281    336.43093    336.43093      44849.8      44849.8    1359.3888    1359.3888 
Loop time of 27.8477 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.103 ns/day, 7.735 hours/ns, 35.910 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    | 27.14      | 27.14      | 27.14      |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16528    | 0.16528    | 0.16528    |   0.0 |  0.59
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41171    | 0.41171    | 0.41171    |   0.0 |  1.48
Other   |            | 0.1308     |            |       |  0.47

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7836 ave 7836 max 7836 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:  554952 ave 554952 max 554952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554952
Ave neighs/atom = 138.738
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.936400033057, Press = 45.8542569159114
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17451.376   -17451.376   -17625.281   -17625.281    336.43093    336.43093      44849.8      44849.8    1359.3888    1359.3888 
    7000   -17457.614   -17457.614   -17628.696   -17628.696    330.96987    330.96987    44838.632    44838.632    988.67961    988.67961 
Loop time of 28.9398 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.986 ns/day, 8.039 hours/ns, 34.554 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    | 28.465     | 28.465     | 28.465     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090965   | 0.090965   | 0.090965   |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32284    | 0.32284    | 0.32284    |   0.0 |  1.12
Other   |            | 0.06088    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7881 ave 7881 max 7881 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:  554748 ave 554748 max 554748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554748
Ave neighs/atom = 138.687
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.863709814829, Press = 27.2058140085132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17457.614   -17457.614   -17628.696   -17628.696    330.96987    330.96987    44838.632    44838.632    988.67961    988.67961 
    8000   -17454.344   -17454.344   -17627.036   -17627.036    334.08484    334.08484    44840.983    44840.983    1295.2275    1295.2275 
Loop time of 29.0057 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.979 ns/day, 8.057 hours/ns, 34.476 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    | 28.42      | 28.42      | 28.42      |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091261   | 0.091261   | 0.091261   |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45348    | 0.45348    | 0.45348    |   0.0 |  1.56
Other   |            | 0.04123    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7861 ave 7861 max 7861 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:  554906 ave 554906 max 554906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554906
Ave neighs/atom = 138.726
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.309398345855, Press = 10.7990365897522
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17454.344   -17454.344   -17627.036   -17627.036    334.08484    334.08484    44840.983    44840.983    1295.2275    1295.2275 
    9000   -17453.599   -17453.599   -17627.221   -17627.221    335.88195    335.88195    44809.105    44809.105    2531.3889    2531.3889 
Loop time of 28.7264 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.008 ns/day, 7.980 hours/ns, 34.811 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    | 27.942     | 27.942     | 27.942     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13113    | 0.13113    | 0.13113    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.59195    | 0.59195    | 0.59195    |   0.0 |  2.06
Other   |            | 0.06109    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7875 ave 7875 max 7875 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:  554980 ave 554980 max 554980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554980
Ave neighs/atom = 138.745
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.35566035052, Press = 9.46765014473407
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17453.599   -17453.599   -17627.221   -17627.221    335.88195    335.88195    44809.105    44809.105    2531.3889    2531.3889 
   10000   -17454.003   -17454.003   -17629.559   -17629.559    339.62339    339.62339    44826.161    44826.161    1358.1023    1358.1023 
Loop time of 26.9816 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.202 ns/day, 7.495 hours/ns, 37.062 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    | 26.407     | 26.407     | 26.407     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19138    | 0.19138    | 0.19138    |   0.0 |  0.71
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.36228    | 0.36228    | 0.36228    |   0.0 |  1.34
Other   |            | 0.02076    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7907 ave 7907 max 7907 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:  554932 ave 554932 max 554932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554932
Ave neighs/atom = 138.733
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.866681554834, Press = -0.767421592366903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17454.003   -17454.003   -17629.559   -17629.559    339.62339    339.62339    44826.161    44826.161    1358.1023    1358.1023 
   11000   -17452.039   -17452.039   -17625.812   -17625.812    336.17623    336.17623     44840.83     44840.83    1618.7943    1618.7943 
Loop time of 27.141 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.183 ns/day, 7.539 hours/ns, 36.845 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    | 26.366     | 26.366     | 26.366     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21056    | 0.21056    | 0.21056    |   0.0 |  0.78
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.46312    | 0.46312    | 0.46312    |   0.0 |  1.71
Other   |            | 0.1012     |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7867 ave 7867 max 7867 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:  554966 ave 554966 max 554966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554966
Ave neighs/atom = 138.742
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.76509156085, Press = -3.1871863855076
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17452.039   -17452.039   -17625.812   -17625.812    336.17623    336.17623     44840.83     44840.83    1618.7943    1618.7943 
   12000    -17455.47    -17455.47   -17625.979   -17625.979     329.8614     329.8614    44850.491    44850.491    908.44197    908.44197 
Loop time of 26.9979 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.200 ns/day, 7.499 hours/ns, 37.040 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    | 26.392     | 26.392     | 26.392     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13102    | 0.13102    | 0.13102    |   0.0 |  0.49
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39362    | 0.39362    | 0.39362    |   0.0 |  1.46
Other   |            | 0.08109    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7920 ave 7920 max 7920 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:  554878 ave 554878 max 554878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554878
Ave neighs/atom = 138.72
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.598788262877, Press = -9.20101051894035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -17455.47    -17455.47   -17625.979   -17625.979     329.8614     329.8614    44850.491    44850.491    908.44197    908.44197 
   13000   -17458.647   -17458.647   -17628.837   -17628.837    329.24285    329.24285    44852.772    44852.772    286.33417    286.33417 
Loop time of 27.3733 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.156 ns/day, 7.604 hours/ns, 36.532 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.853     | 26.853     | 26.853     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19086    | 0.19086    | 0.19086    |   0.0 |  0.70
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26316    | 0.26316    | 0.26316    |   0.0 |  0.96
Other   |            | 0.06611    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7881 ave 7881 max 7881 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:  554740 ave 554740 max 554740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554740
Ave neighs/atom = 138.685
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.343005249087, Press = -6.03065347320183
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17458.647   -17458.647   -17628.837   -17628.837    329.24285    329.24285    44852.772    44852.772    286.33417    286.33417 
   14000   -17456.712   -17456.712   -17625.207   -17625.207    325.96525    325.96525    44887.214    44887.214   -481.45445   -481.45445 
Loop time of 24.4863 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.528 ns/day, 6.802 hours/ns, 40.839 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.864     | 23.864     | 23.864     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11109    | 0.11109    | 0.11109    |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46981    | 0.46981    | 0.46981    |   0.0 |  1.92
Other   |            | 0.04102    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7861 ave 7861 max 7861 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:  554786 ave 554786 max 554786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554786
Ave neighs/atom = 138.696
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.355024269729, Press = -2.74802093184989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17456.712   -17456.712   -17625.207   -17625.207    325.96525    325.96525    44887.214    44887.214   -481.45445   -481.45445 
   15000   -17450.816   -17450.816   -17623.043   -17623.043    333.18565    333.18565    44892.682    44892.682   -297.76919   -297.76919 
Loop time of 24.8043 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.483 ns/day, 6.890 hours/ns, 40.316 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.273     | 24.273     | 24.273     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070134   | 0.070134   | 0.070134   |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42065    | 0.42065    | 0.42065    |   0.0 |  1.70
Other   |            | 0.04071    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7844 ave 7844 max 7844 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:  554650 ave 554650 max 554650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554650
Ave neighs/atom = 138.662
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.370340144781, Press = 1.40093910855198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17450.816   -17450.816   -17623.043   -17623.043    333.18565    333.18565    44892.682    44892.682   -297.76919   -297.76919 
   16000   -17456.667   -17456.667   -17628.844   -17628.844    333.08739    333.08739    44876.706    44876.706   -788.30892   -788.30892 
Loop time of 23.5759 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.665 ns/day, 6.549 hours/ns, 42.416 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.965     | 22.965     | 22.965     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16358    | 0.16358    | 0.16358    |   0.0 |  0.69
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36256    | 0.36256    | 0.36256    |   0.0 |  1.54
Other   |            | 0.08488    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7828 ave 7828 max 7828 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:  554538 ave 554538 max 554538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554538
Ave neighs/atom = 138.635
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.383788645836, Press = 1.40929787958545
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17456.667   -17456.667   -17628.844   -17628.844    333.08739    333.08739    44876.706    44876.706   -788.30892   -788.30892 
   17000   -17452.059   -17452.059   -17625.244   -17625.244    335.03836    335.03836    44882.727    44882.727    -82.20982    -82.20982 
Loop time of 23.4261 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.688 ns/day, 6.507 hours/ns, 42.687 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.968     | 22.968     | 22.968     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1306     | 0.1306     | 0.1306     |   0.0 |  0.56
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.30233    | 0.30233    | 0.30233    |   0.0 |  1.29
Other   |            | 0.02481    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7836 ave 7836 max 7836 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:  554824 ave 554824 max 554824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554824
Ave neighs/atom = 138.706
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.569501180173, Press = -1.49978398360839
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17452.059   -17452.059   -17625.244   -17625.244    335.03836    335.03836    44882.727    44882.727    -82.20982    -82.20982 
   18000   -17453.264   -17453.264   -17623.998   -17623.998    330.29592    330.29592    44912.346    44912.346   -1409.0682   -1409.0682 
Loop time of 24.0459 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.593 ns/day, 6.679 hours/ns, 41.587 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.55      | 23.55      | 23.55      |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11014    | 0.11014    | 0.11014    |   0.0 |  0.46
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30212    | 0.30212    | 0.30212    |   0.0 |  1.26
Other   |            | 0.08367    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7794 ave 7794 max 7794 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:  554566 ave 554566 max 554566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554566
Ave neighs/atom = 138.642
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.575045894412, Press = -5.06477139536409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17453.264   -17453.264   -17623.998   -17623.998    330.29592    330.29592    44912.346    44912.346   -1409.0682   -1409.0682 
   19000   -17463.278   -17463.278   -17627.321   -17627.321     317.3537     317.3537    44926.844    44926.844    -2966.037    -2966.037 
Loop time of 23.8308 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.626 ns/day, 6.620 hours/ns, 41.962 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.22      | 23.22      | 23.22      |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1718     | 0.1718     | 0.1718     |   0.0 |  0.72
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39311    | 0.39311    | 0.39311    |   0.0 |  1.65
Other   |            | 0.04557    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7841 ave 7841 max 7841 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:  554664 ave 554664 max 554664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554664
Ave neighs/atom = 138.666
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.505883850785, Press = -3.93431094691992
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17463.278   -17463.278   -17627.321   -17627.321     317.3537     317.3537    44926.844    44926.844    -2966.037    -2966.037 
   20000   -17452.209   -17452.209   -17626.141   -17626.141     336.4851     336.4851    44916.433    44916.433   -1841.8953   -1841.8953 
Loop time of 23.5038 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.676 ns/day, 6.529 hours/ns, 42.546 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.09      | 23.09      | 23.09      |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11035    | 0.11035    | 0.11035    |   0.0 |  0.47
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2823     | 0.2823     | 0.2823     |   0.0 |  1.20
Other   |            | 0.02088    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7754 ave 7754 max 7754 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:  554504 ave 554504 max 554504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554504
Ave neighs/atom = 138.626
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.367557330516, Press = -0.212036400145812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17452.209   -17452.209   -17626.141   -17626.141     336.4851     336.4851    44916.433    44916.433   -1841.8953   -1841.8953 
   21000   -17457.302   -17457.302   -17625.373   -17625.373     325.1436     325.1436    44852.651    44852.651    1048.7948    1048.7948 
Loop time of 23.8518 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.622 ns/day, 6.625 hours/ns, 41.926 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.259     | 23.259     | 23.259     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13015    | 0.13015    | 0.13015    |   0.0 |  0.55
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40127    | 0.40127    | 0.40127    |   0.0 |  1.68
Other   |            | 0.06091    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7845 ave 7845 max 7845 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:  554518 ave 554518 max 554518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554518
Ave neighs/atom = 138.63
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.30485348261, Press = 0.476097197170412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17457.302   -17457.302   -17625.373   -17625.373     325.1436     325.1436    44852.651    44852.651    1048.7948    1048.7948 
   22000    -17451.49    -17451.49   -17627.191   -17627.191    339.90733    339.90733    44868.485    44868.485   -6.9706405   -6.9706405 
Loop time of 22.688 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.808 ns/day, 6.302 hours/ns, 44.076 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.142     | 22.142     | 22.142     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071595   | 0.071595   | 0.071595   |   0.0 |  0.32
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4137     | 0.4137     | 0.4137     |   0.0 |  1.82
Other   |            | 0.06081    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7846 ave 7846 max 7846 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:  554784 ave 554784 max 554784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554784
Ave neighs/atom = 138.696
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
44868.2809427669

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0