# 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 3.884859305620196*${_u_distance}
variable latticeconst_converted equal 3.884859305620196*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.8848593056202
Lattice spacing in x,y,z = 3.88486 3.88486 3.88486
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.8486 38.8486 38.8486)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00037694 secs

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005
pair_coeff    * * Pd
mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58630.8087599152    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.8087599152/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.8087599152/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.8087599152/(1*1*${_u_distance})
variable      V0_metal equal 58630.8087599152/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58630.8087599152*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58630.8087599152 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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -15500.504   -15500.504   -15641.698   -15641.698       273.15       273.15    58630.809    58630.809    2572.1967    2572.1967 
    1000   -15342.157   -15342.157   -15487.093   -15487.093    280.38717    280.38717    59282.257    59282.257   -538.90236   -538.90236 
Loop time of 21.4335 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.031 ns/day, 5.954 hours/ns, 46.656 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.973     | 20.973     | 20.973     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093231   | 0.093231   | 0.093231   |   0.0 |  0.43
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 0.32569    | 0.32569    | 0.32569    |   0.0 |  1.52
Other   |            | 0.04193    |            |       |  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:  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   -15342.157   -15342.157   -15487.093   -15487.093    280.38717    280.38717    59282.257    59282.257   -538.90236   -538.90236 
    2000   -15358.841   -15358.841   -15495.762   -15495.762    264.88178    264.88178    59275.092    59275.092   -1460.5396   -1460.5396 
Loop time of 25.5034 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.388 ns/day, 7.084 hours/ns, 39.210 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25         | 25         | 25         |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15255    | 0.15255    | 0.15255    |   0.0 |  0.60
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32917    | 0.32917    | 0.32917    |   0.0 |  1.29
Other   |            | 0.02128    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8162 ave 8162 max 8162 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:  560812 ave 560812 max 560812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560812
Ave neighs/atom = 140.203
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   -15358.841   -15358.841   -15495.762   -15495.762    264.88178    264.88178    59275.092    59275.092   -1460.5396   -1460.5396 
    3000   -15353.025   -15353.025   -15495.224   -15495.224    275.09324    275.09324    59252.836    59252.836   -487.43977   -487.43977 
Loop time of 27.8698 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.100 ns/day, 7.742 hours/ns, 35.881 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.357     | 27.357     | 27.357     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14594    | 0.14594    | 0.14594    |   0.0 |  0.52
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.30476    | 0.30476    | 0.30476    |   0.0 |  1.09
Other   |            | 0.06215    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8171 ave 8171 max 8171 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:  560490 ave 560490 max 560490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560490
Ave neighs/atom = 140.123
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   -15353.025   -15353.025   -15495.224   -15495.224    275.09324    275.09324    59252.836    59252.836   -487.43977   -487.43977 
    4000   -15352.605   -15352.605   -15498.814   -15498.814    282.85003    282.85003    59219.809    59219.809    277.84089    277.84089 
Loop time of 27.2744 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.168 ns/day, 7.576 hours/ns, 36.664 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.733     | 26.733     | 26.733     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11621    | 0.11621    | 0.11621    |   0.0 |  0.43
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.3927     | 0.3927     | 0.3927     |   0.0 |  1.44
Other   |            | 0.03213    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8170 ave 8170 max 8170 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:  560756 ave 560756 max 560756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560756
Ave neighs/atom = 140.189
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   -15352.605   -15352.605   -15498.814   -15498.814    282.85003    282.85003    59219.809    59219.809    277.84089    277.84089 
    5000   -15354.484   -15354.484   -15495.591   -15495.591    272.98089    272.98089    59221.618    59221.618    478.06162    478.06162 
Loop time of 24.4418 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.535 ns/day, 6.789 hours/ns, 40.914 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.866     | 23.866     | 23.866     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11306    | 0.11306    | 0.11306    |   0.0 |  0.46
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44184    | 0.44184    | 0.44184    |   0.0 |  1.81
Other   |            | 0.02134    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8173 ave 8173 max 8173 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:  560690 ave 560690 max 560690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560690
Ave neighs/atom = 140.173
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 274.03165847201, Press = 45.9300466868157
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   -15354.484   -15354.484   -15495.591   -15495.591    272.98089    272.98089    59221.618    59221.618    478.06162    478.06162 
    6000   -15353.335   -15353.335    -15496.37    -15496.37    276.71163    276.71163    59217.026    59217.026    642.67812    642.67812 
Loop time of 25.1987 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.429 ns/day, 7.000 hours/ns, 39.685 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.575     | 24.575     | 24.575     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073678   | 0.073678   | 0.073678   |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40753    | 0.40753    | 0.40753    |   0.0 |  1.62
Other   |            | 0.1421     |            |       |  0.56

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 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:  560878 ave 560878 max 560878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560878
Ave neighs/atom = 140.22
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 = 273.038958170866, Press = -18.2022282293277
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   -15353.335   -15353.335    -15496.37    -15496.37    276.71163    276.71163    59217.026    59217.026    642.67812    642.67812 
    7000   -15357.174   -15357.174   -15492.903   -15492.903    262.57681    262.57681     59286.18     59286.18   -1492.9431   -1492.9431 
Loop time of 25.016 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.454 ns/day, 6.949 hours/ns, 39.974 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.446     | 24.446     | 24.446     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1131     | 0.1131     | 0.1131     |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38473    | 0.38473    | 0.38473    |   0.0 |  1.54
Other   |            | 0.07165    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8175 ave 8175 max 8175 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:  560834 ave 560834 max 560834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560834
Ave neighs/atom = 140.208
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 = 273.178855225647, Press = -19.0227867767508
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   -15357.174   -15357.174   -15492.903   -15492.903    262.57681    262.57681     59286.18     59286.18   -1492.9431   -1492.9431 
    8000   -15353.799   -15353.799   -15493.613   -15493.613    270.48005    270.48005    59284.703    59284.703   -1444.7659   -1444.7659 
Loop time of 23.9881 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.602 ns/day, 6.663 hours/ns, 41.687 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.436     | 23.436     | 23.436     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17385    | 0.17385    | 0.17385    |   0.0 |  0.72
Output  | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 |   0.0 |  0.00
Modify  | 0.30622    | 0.30622    | 0.30622    |   0.0 |  1.28
Other   |            | 0.07167    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8168 ave 8168 max 8168 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:  560704 ave 560704 max 560704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560704
Ave neighs/atom = 140.176
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 = 273.237703079207, Press = -2.23892462861869
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   -15353.799   -15353.799   -15493.613   -15493.613    270.48005    270.48005    59284.703    59284.703   -1444.7659   -1444.7659 
    9000   -15354.742   -15354.742   -15494.695   -15494.695    270.74766    270.74766    59250.475    59250.475   -290.78246   -290.78246 
Loop time of 24.0529 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.592 ns/day, 6.681 hours/ns, 41.575 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.503     | 23.503     | 23.503     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11335    | 0.11335    | 0.11335    |   0.0 |  0.47
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.41487    | 0.41487    | 0.41487    |   0.0 |  1.72
Other   |            | 0.02152    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8170 ave 8170 max 8170 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:  560568 ave 560568 max 560568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560568
Ave neighs/atom = 140.142
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 = 273.187513345911, Press = 1.9434551260498
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   -15354.742   -15354.742   -15494.695   -15494.695    270.74766    270.74766    59250.475    59250.475   -290.78246   -290.78246 
   10000   -15353.562   -15353.562   -15493.427   -15493.427     270.5782     270.5782    59215.736    59215.736    1071.2802    1071.2802 
Loop time of 23.8943 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.616 ns/day, 6.637 hours/ns, 41.851 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.343     | 23.343     | 23.343     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15327    | 0.15327    | 0.15327    |   0.0 |  0.64
Output  | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 |   0.0 |  0.00
Modify  | 0.35593    | 0.35593    | 0.35593    |   0.0 |  1.49
Other   |            | 0.04165    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8167 ave 8167 max 8167 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:  560774 ave 560774 max 560774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560774
Ave neighs/atom = 140.194
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 = 272.938261865474, Press = 2.34706696044113
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   -15353.562   -15353.562   -15493.427   -15493.427     270.5782     270.5782    59215.736    59215.736    1071.2802    1071.2802 
   11000   -15356.979   -15356.979     -15498.3     -15498.3    273.39511    273.39511    59245.058    59245.058   -561.04107   -561.04107 
Loop time of 23.0124 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.754 ns/day, 6.392 hours/ns, 43.455 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.491     | 22.491     | 22.491     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11355    | 0.11355    | 0.11355    |   0.0 |  0.49
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.36673    | 0.36673    | 0.36673    |   0.0 |  1.59
Other   |            | 0.04153    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8171 ave 8171 max 8171 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:  560760 ave 560760 max 560760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560760
Ave neighs/atom = 140.19
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 = 272.882436123009, Press = -0.81003567579238
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   -15356.979   -15356.979     -15498.3     -15498.3    273.39511    273.39511    59245.058    59245.058   -561.04107   -561.04107 
   12000     -15354.2     -15354.2    -15494.54    -15494.54    271.49667    271.49667    59243.737    59243.737   -149.98212   -149.98212 
Loop time of 22.6498 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.815 ns/day, 6.292 hours/ns, 44.151 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.145     | 22.145     | 22.145     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073833   | 0.073833   | 0.073833   |   0.0 |  0.33
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38899    | 0.38899    | 0.38899    |   0.0 |  1.72
Other   |            | 0.04182    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8178 ave 8178 max 8178 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:  560588 ave 560588 max 560588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560588
Ave neighs/atom = 140.147
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 = 272.85039922995, Press = -1.6987473462167
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     -15354.2     -15354.2    -15494.54    -15494.54    271.49667    271.49667    59243.737    59243.737   -149.98212   -149.98212 
   13000    -15350.94    -15350.94   -15493.553   -15493.553    275.89395    275.89395    59245.735    59245.735    46.431547    46.431547 
Loop time of 23.3058 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.707 ns/day, 6.474 hours/ns, 42.908 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.78      | 22.78      | 22.78      |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072999   | 0.072999   | 0.072999   |   0.0 |  0.31
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.43139    | 0.43139    | 0.43139    |   0.0 |  1.85
Other   |            | 0.02176    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8146 ave 8146 max 8146 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:  560832 ave 560832 max 560832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560832
Ave neighs/atom = 140.208
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 = 272.988457445095, Press = 3.82463501218337
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    -15350.94    -15350.94   -15493.553   -15493.553    275.89395    275.89395    59245.735    59245.735    46.431547    46.431547 
   14000   -15356.228   -15356.228   -15496.456   -15496.456    271.28145    271.28145    59201.666    59201.666    1149.1372    1149.1372 
Loop time of 22.0908 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.911 ns/day, 6.136 hours/ns, 45.268 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.566     | 21.566     | 21.566     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11331    | 0.11331    | 0.11331    |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34966    | 0.34966    | 0.34966    |   0.0 |  1.58
Other   |            | 0.06179    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8152 ave 8152 max 8152 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:  560624 ave 560624 max 560624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560624
Ave neighs/atom = 140.156
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 = 273.113263010634, Press = 3.90619023553474
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   -15356.228   -15356.228   -15496.456   -15496.456    271.28145    271.28145    59201.666    59201.666    1149.1372    1149.1372 
   15000   -15351.446   -15351.446   -15494.726   -15494.726    277.18441    277.18441     59198.84     59198.84    1551.8284    1551.8284 
Loop time of 21.5291 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.013 ns/day, 5.980 hours/ns, 46.449 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.068     | 21.068     | 21.068     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093589   | 0.093589   | 0.093589   |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30591    | 0.30591    | 0.30591    |   0.0 |  1.42
Other   |            | 0.06164    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8170 ave 8170 max 8170 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:  560786 ave 560786 max 560786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560786
Ave neighs/atom = 140.196
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 = 273.083663302489, Press = 2.66910048089842
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   -15351.446   -15351.446   -15494.726   -15494.726    277.18441    277.18441     59198.84     59198.84    1551.8284    1551.8284 
   16000   -15352.598   -15352.598   -15495.512   -15495.512     276.4762     276.4762    59185.762    59185.762    1822.6212    1822.6212 
Loop time of 20.7419 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.165 ns/day, 5.762 hours/ns, 48.212 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.214     | 20.214     | 20.214     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14349    | 0.14349    | 0.14349    |   0.0 |  0.69
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36284    | 0.36284    | 0.36284    |   0.0 |  1.75
Other   |            | 0.02142    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8149 ave 8149 max 8149 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:  560784 ave 560784 max 560784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560784
Ave neighs/atom = 140.196
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 = 273.007247793965, Press = -1.10161833760085
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   -15352.598   -15352.598   -15495.512   -15495.512     276.4762     276.4762    59185.762    59185.762    1822.6212    1822.6212 
   17000   -15354.197   -15354.197   -15495.805   -15495.805    273.94913    273.94913     59234.48     59234.48    73.462104    73.462104 
Loop time of 21.3796 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.041 ns/day, 5.939 hours/ns, 46.773 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.98      | 20.98      | 20.98      |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053532   | 0.053532   | 0.053532   |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32498    | 0.32498    | 0.32498    |   0.0 |  1.52
Other   |            | 0.02151    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8169 ave 8169 max 8169 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:  560918 ave 560918 max 560918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560918
Ave neighs/atom = 140.23
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 = 273.086822774953, Press = -1.96567972272811
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   -15354.197   -15354.197   -15495.805   -15495.805    273.94913    273.94913     59234.48     59234.48    73.462104    73.462104 
   18000   -15350.128   -15350.128   -15493.189   -15493.189      276.761      276.761    59234.974    59234.974    485.60674    485.60674 
Loop time of 20.897 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.135 ns/day, 5.805 hours/ns, 47.854 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.479     | 20.479     | 20.479     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13363    | 0.13363    | 0.13363    |   0.0 |  0.64
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2627     | 0.2627     | 0.2627     |   0.0 |  1.26
Other   |            | 0.02172    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8173 ave 8173 max 8173 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:  560812 ave 560812 max 560812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560812
Ave neighs/atom = 140.203
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 = 273.090409430645, Press = -0.372691612077978
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   -15350.128   -15350.128   -15493.189   -15493.189      276.761      276.761    59234.974    59234.974    485.60674    485.60674 
   19000   -15356.364   -15356.364   -15496.996   -15496.996    272.06206    272.06206    59232.523    59232.523    71.649782    71.649782 
Loop time of 17.8794 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.832 ns/day, 4.966 hours/ns, 55.930 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.453     | 17.453     | 17.453     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11334    | 0.11334    | 0.11334    |   0.0 |  0.63
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.25203    | 0.25203    | 0.25203    |   0.0 |  1.41
Other   |            | 0.06145    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 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:  560792 ave 560792 max 560792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560792
Ave neighs/atom = 140.198
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 = 273.102237473544, Press = -2.95439703305965
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   -15356.364   -15356.364   -15496.996   -15496.996    272.06206    272.06206    59232.523    59232.523    71.649782    71.649782 
   20000   -15354.605   -15354.605   -15493.991   -15493.991    269.65112    269.65112    59269.391    59269.391   -957.52279   -957.52279 
Loop time of 20.3401 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.248 ns/day, 5.650 hours/ns, 49.164 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.807     | 19.807     | 19.807     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09333    | 0.09333    | 0.09333    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39826    | 0.39826    | 0.39826    |   0.0 |  1.96
Other   |            | 0.04157    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8180 ave 8180 max 8180 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:  560704 ave 560704 max 560704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560704
Ave neighs/atom = 140.176
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 = 273.013395904472, Press = -2.63150419876608
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   -15354.605   -15354.605   -15493.991   -15493.991    269.65112    269.65112    59269.391    59269.391   -957.52279   -957.52279 
   21000   -15356.163   -15356.163   -15494.224   -15494.224    267.08869    267.08869    59297.761    59297.761   -1925.0183   -1925.0183 
Loop time of 17.2561 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.007 ns/day, 4.793 hours/ns, 57.951 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.946     | 16.946     | 16.946     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073556   | 0.073556   | 0.073556   |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21534    | 0.21534    | 0.21534    |   0.0 |  1.25
Other   |            | 0.02151    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8161 ave 8161 max 8161 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:  560578 ave 560578 max 560578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560578
Ave neighs/atom = 140.144
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 = 273.078419439791, Press = 1.59120645135106
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   -15356.163   -15356.163   -15494.224   -15494.224    267.08869    267.08869    59297.761    59297.761   -1925.0183   -1925.0183 
   22000   -15360.882   -15360.882   -15502.819   -15502.819    274.58657    274.58657     59231.57     59231.57   -565.69396   -565.69396 
Loop time of 17.3177 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.989 ns/day, 4.810 hours/ns, 57.744 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.855     | 16.855     | 16.855     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11584    | 0.11584    | 0.11584    |   0.0 |  0.67
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2847     | 0.2847     | 0.2847     |   0.0 |  1.64
Other   |            | 0.06182    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8142 ave 8142 max 8142 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:  560692 ave 560692 max 560692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560692
Ave neighs/atom = 140.173
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.031884048682, Press = 1.19968325123064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15360.882   -15360.882   -15502.819   -15502.819    274.58657    274.58657     59231.57     59231.57   -565.69396   -565.69396 
   23000   -15352.006   -15352.006   -15496.397   -15496.397    279.33322    279.33322      59252.1      59252.1   -535.11315   -535.11315 
Loop time of 17.5214 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.931 ns/day, 4.867 hours/ns, 57.073 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.11      | 17.11      | 17.11      |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09393    | 0.09393    | 0.09393    |   0.0 |  0.54
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.27574    | 0.27574    | 0.27574    |   0.0 |  1.57
Other   |            | 0.04183    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8172 ave 8172 max 8172 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:  560598 ave 560598 max 560598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560598
Ave neighs/atom = 140.149
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
59237.5782056591

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0