# 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 3.614958965778353*${_u_distance}
variable latticeconst_converted equal 3.614958965778353*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61495896577835
Lattice spacing in x,y,z = 3.61496 3.61496 3.61496
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1496 36.1496 36.1496)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000460863 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Cu__MO_759493141826_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47240.0246599372    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.0246599372/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.0246599372/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.0246599372/(1*1*${_u_distance})
variable      V0_metal equal 47240.0246599372/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47240.0246599372*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47240.0246599372 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.71575
  ghost atom cutoff = 7.71575
  binsize = 3.85788, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.71575
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14029.123   -14029.123   -14159.979   -14159.979       253.15       253.15    47240.025    47240.025    2960.0636    2960.0636 
    1000   -13881.555   -13881.555   -14015.842   -14015.842    259.78572    259.78572    48483.521    48483.521   -3624.6416   -3624.6416 
Loop time of 26.732 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.232 ns/day, 7.426 hours/ns, 37.408 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    | 26.237     | 26.237     | 26.237     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07173    | 0.07173    | 0.07173    |   0.0 |  0.27
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.36257    | 0.36257    | 0.36257    |   0.0 |  1.36
Other   |            | 0.06105    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13881.555   -13881.555   -14015.842   -14015.842    259.78572    259.78572    48483.521    48483.521   -3624.6416   -3624.6416 
    2000   -13895.786   -13895.786    -14024.28    -14024.28    248.57941    248.57941    48248.307    48248.307    1029.4919    1029.4919 
Loop time of 25.0121 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.454 ns/day, 6.948 hours/ns, 39.981 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.451     | 24.451     | 24.451     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1295     | 0.1295     | 0.1295     |   0.0 |  0.52
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.39108    | 0.39108    | 0.39108    |   0.0 |  1.56
Other   |            | 0.04085    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  621768 ave 621768 max 621768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621768
Ave neighs/atom = 155.442
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13895.786   -13895.786    -14024.28    -14024.28    248.57941    248.57941    48248.307    48248.307    1029.4919    1029.4919 
    3000   -13887.874   -13887.874   -14018.034   -14018.034    251.80357    251.80357    48354.322    48354.322   -784.28162   -784.28162 
Loop time of 27.2956 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.165 ns/day, 7.582 hours/ns, 36.636 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    | 26.597     | 26.597     | 26.597     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10285    | 0.10285    | 0.10285    |   0.0 |  0.38
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.55474    | 0.55474    | 0.55474    |   0.0 |  2.03
Other   |            | 0.0414     |            |       |  0.15

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:  627412 ave 627412 max 627412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 627412
Ave neighs/atom = 156.853
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13887.874   -13887.874   -14018.034   -14018.034    251.80357    251.80357    48354.322    48354.322   -784.28162   -784.28162 
    4000   -13892.139   -13892.139   -14023.663   -14023.663    254.44345    254.44345    48334.266    48334.266   -1151.0565   -1151.0565 
Loop time of 26.7467 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.230 ns/day, 7.430 hours/ns, 37.388 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.286     | 26.286     | 26.286     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11569    | 0.11569    | 0.11569    |   0.0 |  0.43
Output  | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 |   0.0 |  0.00
Modify  | 0.32384    | 0.32384    | 0.32384    |   0.0 |  1.21
Other   |            | 0.02123    |            |       |  0.08

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:  624812 ave 624812 max 624812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624812
Ave neighs/atom = 156.203
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13892.139   -13892.139   -14023.663   -14023.663    254.44345    254.44345    48334.266    48334.266   -1151.0565   -1151.0565 
    5000   -13888.507   -13888.507   -14021.221   -14021.221    256.74372    256.74372    48313.576    48313.576   -11.889503   -11.889503 
Loop time of 26.7718 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.227 ns/day, 7.437 hours/ns, 37.353 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.242     | 26.242     | 26.242     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20329    | 0.20329    | 0.20329    |   0.0 |  0.76
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26521    | 0.26521    | 0.26521    |   0.0 |  0.99
Other   |            | 0.06133    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  625700 ave 625700 max 625700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625700
Ave neighs/atom = 156.425
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 = 255.285942793085, Press = 136.555246596075
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13888.507   -13888.507   -14021.221   -14021.221    256.74372    256.74372    48313.576    48313.576   -11.889503   -11.889503 
    6000   -13892.372   -13892.372   -14023.661   -14023.661    253.98687    253.98687     48303.95     48303.95   -129.16527   -129.16527 
Loop time of 24.7345 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.493 ns/day, 6.871 hours/ns, 40.429 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.253     | 24.253     | 24.253     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11246    | 0.11246    | 0.11246    |   0.0 |  0.45
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3477     | 0.3477     | 0.3477     |   0.0 |  1.41
Other   |            | 0.02106    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  626130 ave 626130 max 626130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 626130
Ave neighs/atom = 156.532
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.968189594093, Press = 12.5136899646646
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13892.372   -13892.372   -14023.661   -14023.661    253.98687    253.98687     48303.95     48303.95   -129.16527   -129.16527 
    7000   -13888.828   -13888.828   -14021.526   -14021.526    256.71313    256.71313    48322.873    48322.873   -174.81821   -174.81821 
Loop time of 25.0143 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.454 ns/day, 6.948 hours/ns, 39.977 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.561     | 24.561     | 24.561     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13296    | 0.13296    | 0.13296    |   0.0 |  0.53
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29917    | 0.29917    | 0.29917    |   0.0 |  1.20
Other   |            | 0.02114    |            |       |  0.08

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:  625934 ave 625934 max 625934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625934
Ave neighs/atom = 156.483
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.325967491322, Press = -1.09283911061008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13888.828   -13888.828   -14021.526   -14021.526    256.71313    256.71313    48322.873    48322.873   -174.81821   -174.81821 
    8000   -13891.227   -13891.227   -14022.335   -14022.335    253.63624    253.63624    48274.337    48274.337    849.15363    849.15363 
Loop time of 24.8816 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.472 ns/day, 6.912 hours/ns, 40.190 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.34      | 24.34      | 24.34      |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072412   | 0.072412   | 0.072412   |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44769    | 0.44769    | 0.44769    |   0.0 |  1.80
Other   |            | 0.02095    |            |       |  0.08

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:  625288 ave 625288 max 625288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625288
Ave neighs/atom = 156.322
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.069215692016, Press = -13.5896532813255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13891.227   -13891.227   -14022.335   -14022.335    253.63624    253.63624    48274.337    48274.337    849.15363    849.15363 
    9000   -13891.023   -13891.023   -14021.567   -14021.567    252.54636    252.54636    48294.099    48294.099    381.34079    381.34079 
Loop time of 24.9642 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.461 ns/day, 6.935 hours/ns, 40.057 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.321     | 24.321     | 24.321     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072902   | 0.072902   | 0.072902   |   0.0 |  0.29
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.5092     | 0.5092     | 0.5092     |   0.0 |  2.04
Other   |            | 0.06137    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  626844 ave 626844 max 626844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 626844
Ave neighs/atom = 156.711
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.216029954284, Press = -8.22183768592375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13891.023   -13891.023   -14021.567   -14021.567    252.54636    252.54636    48294.099    48294.099    381.34079    381.34079 
   10000   -13890.971   -13890.971   -14019.209   -14019.209    248.08682    248.08682    48365.165    48365.165   -1212.2905   -1212.2905 
Loop time of 24.9927 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.457 ns/day, 6.942 hours/ns, 40.012 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.551     | 24.551     | 24.551     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052632   | 0.052632   | 0.052632   |   0.0 |  0.21
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.36812    | 0.36812    | 0.36812    |   0.0 |  1.47
Other   |            | 0.02099    |            |       |  0.08

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:  626106 ave 626106 max 626106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 626106
Ave neighs/atom = 156.526
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.360103920375, Press = -1.70164238579789
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13890.971   -13890.971   -14019.209   -14019.209    248.08682    248.08682    48365.165    48365.165   -1212.2905   -1212.2905 
   11000   -13887.562   -13887.562   -14019.627   -14019.627    255.48865    255.48865    48331.937    48331.937   -62.630813   -62.630813 
Loop time of 24.9243 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.466 ns/day, 6.923 hours/ns, 40.121 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.422     | 24.422     | 24.422     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092535   | 0.092535   | 0.092535   |   0.0 |  0.37
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36897    | 0.36897    | 0.36897    |   0.0 |  1.48
Other   |            | 0.04098    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  624480 ave 624480 max 624480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624480
Ave neighs/atom = 156.12
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.562719192404, Press = 0.707930572095369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13887.562   -13887.562   -14019.627   -14019.627    255.48865    255.48865    48331.937    48331.937   -62.630813   -62.630813 
   12000    -13893.01    -13893.01   -14022.704   -14022.704    250.90303    250.90303    48347.798    48347.798   -1278.3548   -1278.3548 
Loop time of 24.9573 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.462 ns/day, 6.933 hours/ns, 40.068 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.516     | 24.516     | 24.516     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072462   | 0.072462   | 0.072462   |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34783    | 0.34783    | 0.34783    |   0.0 |  1.39
Other   |            | 0.02123    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  625416 ave 625416 max 625416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625416
Ave neighs/atom = 156.354
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.520434080067, Press = 2.80182321426801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13893.01    -13893.01   -14022.704   -14022.704    250.90303    250.90303    48347.798    48347.798   -1278.3548   -1278.3548 
   13000   -13888.704   -13888.704   -14020.964   -14020.964     255.8655     255.8655     48272.31     48272.31    1073.8572    1073.8572 
Loop time of 27.6493 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.125 ns/day, 7.680 hours/ns, 36.167 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.125     | 27.125     | 27.125     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073065   | 0.073065   | 0.073065   |   0.0 |  0.26
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42953    | 0.42953    | 0.42953    |   0.0 |  1.55
Other   |            | 0.02178    |            |       |  0.08

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:  625092 ave 625092 max 625092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625092
Ave neighs/atom = 156.273
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.314917637335, Press = 3.07597019391396
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13888.704   -13888.704   -14020.964   -14020.964     255.8655     255.8655     48272.31     48272.31    1073.8572    1073.8572 
   14000   -13893.554   -13893.554    -14022.46    -14022.46    249.37629    249.37629    48339.721    48339.721   -1034.0068   -1034.0068 
Loop time of 30.9496 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.792 ns/day, 8.597 hours/ns, 32.311 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.405     | 30.405     | 30.405     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093041   | 0.093041   | 0.093041   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41003    | 0.41003    | 0.41003    |   0.0 |  1.32
Other   |            | 0.04152    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  626922 ave 626922 max 626922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 626922
Ave neighs/atom = 156.731
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.241279865644, Press = 3.23041036596186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13893.554   -13893.554    -14022.46    -14022.46    249.37629    249.37629    48339.721    48339.721   -1034.0068   -1034.0068 
   15000   -13891.291   -13891.291   -14024.223   -14024.223    257.16742    257.16742    48267.677    48267.677    405.58316    405.58316 
Loop time of 33.777 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.558 ns/day, 9.382 hours/ns, 29.606 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.291     | 33.291     | 33.291     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099062   | 0.099062   | 0.099062   |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3257     | 0.3257     | 0.3257     |   0.0 |  0.96
Other   |            | 0.06124    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  625404 ave 625404 max 625404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625404
Ave neighs/atom = 156.351
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.274119698531, Press = 1.87298436987696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13891.291   -13891.291   -14024.223   -14024.223    257.16742    257.16742    48267.677    48267.677    405.58316    405.58316 
   16000   -13886.252   -13886.252   -14019.838   -14019.838    258.43256    258.43256    48314.929    48314.929     258.0375     258.0375 
Loop time of 33.8968 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.549 ns/day, 9.416 hours/ns, 29.501 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.274     | 33.274     | 33.274     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1135     | 0.1135     | 0.1135     |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44806    | 0.44806    | 0.44806    |   0.0 |  1.32
Other   |            | 0.0611     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  627064 ave 627064 max 627064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 627064
Ave neighs/atom = 156.766
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.412532514426, Press = 0.389861323736062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13886.252   -13886.252   -14019.838   -14019.838    258.43256    258.43256    48314.929    48314.929     258.0375     258.0375 
   17000   -13891.698   -13891.698   -14022.054   -14022.054    252.18083    252.18083    48303.364    48303.364    173.21693    173.21693 
Loop time of 32.3849 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.668 ns/day, 8.996 hours/ns, 30.879 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.721     | 31.721     | 31.721     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093149   | 0.093149   | 0.093149   |   0.0 |  0.29
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.52978    | 0.52978    | 0.52978    |   0.0 |  1.64
Other   |            | 0.04131    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  626016 ave 626016 max 626016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 626016
Ave neighs/atom = 156.504
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.404150827331, Press = -0.309223239229368
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13891.698   -13891.698   -14022.054   -14022.054    252.18083    252.18083    48303.364    48303.364    173.21693    173.21693 
   18000   -13888.195   -13888.195   -14019.884   -14019.884    254.76187    254.76187     48327.48     48327.48    -107.6931    -107.6931 
Loop time of 34.5643 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.500 ns/day, 9.601 hours/ns, 28.932 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.793     | 33.793     | 33.793     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13308    | 0.13308    | 0.13308    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.61698    | 0.61698    | 0.61698    |   0.0 |  1.79
Other   |            | 0.02125    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  626448 ave 626448 max 626448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 626448
Ave neighs/atom = 156.612
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.350028525133, Press = -2.45175189943166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13888.195   -13888.195   -14019.884   -14019.884    254.76187    254.76187     48327.48     48327.48    -107.6931    -107.6931 
   19000    -13894.85    -13894.85   -14022.625   -14022.625    247.18957    247.18957    48323.826    48323.826   -759.78448   -759.78448 
Loop time of 32.1483 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.688 ns/day, 8.930 hours/ns, 31.106 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.495     | 31.495     | 31.495     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12553    | 0.12553    | 0.12553    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46697    | 0.46697    | 0.46697    |   0.0 |  1.45
Other   |            | 0.0612     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  625480 ave 625480 max 625480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625480
Ave neighs/atom = 156.37
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.245234179881, Press = 0.228864791399938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -13894.85    -13894.85   -14022.625   -14022.625    247.18957    247.18957    48323.826    48323.826   -759.78448   -759.78448 
   20000   -13890.937   -13890.937    -14019.84    -14019.84    249.37154    249.37154    48277.226    48277.226    1170.4175    1170.4175 
Loop time of 30.4609 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.836 ns/day, 8.461 hours/ns, 32.829 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.889     | 29.889     | 29.889     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11522    | 0.11522    | 0.11522    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35544    | 0.35544    | 0.35544    |   0.0 |  1.17
Other   |            | 0.1014     |            |       |  0.33

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:  625728 ave 625728 max 625728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625728
Ave neighs/atom = 156.432
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.221073918023, Press = -2.12291019012125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13890.937   -13890.937    -14019.84    -14019.84    249.37154    249.37154    48277.226    48277.226    1170.4175    1170.4175 
   21000   -13889.877   -13889.877   -14020.742   -14020.742    253.16738    253.16738    48334.848    48334.848   -575.24053   -575.24053 
Loop time of 29.8994 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.890 ns/day, 8.305 hours/ns, 33.446 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.326     | 29.326     | 29.326     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12357    | 0.12357    | 0.12357    |   0.0 |  0.41
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38915    | 0.38915    | 0.38915    |   0.0 |  1.30
Other   |            | 0.06107    |            |       |  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:  627080 ave 627080 max 627080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 627080
Ave neighs/atom = 156.77
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.11679282382, Press = -1.61236863750107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13889.877   -13889.877   -14020.742   -14020.742    253.16738    253.16738    48334.848    48334.848   -575.24053   -575.24053 
   22000   -13890.725   -13890.725   -14022.788   -14022.788    255.48486    255.48486    48272.741    48272.741     884.6888     884.6888 
Loop time of 28.3413 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.049 ns/day, 7.873 hours/ns, 35.284 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.64      | 27.64      | 27.64      |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15328    | 0.15328    | 0.15328    |   0.0 |  0.54
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48683    | 0.48683    | 0.48683    |   0.0 |  1.72
Other   |            | 0.06109    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  625098 ave 625098 max 625098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 625098
Ave neighs/atom = 156.274
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.189932626298, Press = -0.955464047622938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13890.725   -13890.725   -14022.788   -14022.788    255.48486    255.48486    48272.741    48272.741     884.6888     884.6888 
   23000    -13886.49    -13886.49   -14018.677   -14018.677    255.72531    255.72531    48374.747    48374.747   -1344.4944   -1344.4944 
Loop time of 29.7226 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.907 ns/day, 8.256 hours/ns, 33.644 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.104     | 29.104     | 29.104     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11301    | 0.11301    | 0.11301    |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.46461    | 0.46461    | 0.46461    |   0.0 |  1.56
Other   |            | 0.04112    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  627222 ave 627222 max 627222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 627222
Ave neighs/atom = 156.805
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.219901853382, Press = -0.424688730083457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -13886.49    -13886.49   -14018.677   -14018.677    255.72531    255.72531    48374.747    48374.747   -1344.4944   -1344.4944 
   24000   -13891.985   -13891.985   -14024.528   -14024.528    256.41377    256.41377    48297.936    48297.936   -279.28547   -279.28547 
Loop time of 27.8691 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.100 ns/day, 7.741 hours/ns, 35.882 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.425     | 27.425     | 27.425     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077091   | 0.077091   | 0.077091   |   0.0 |  0.28
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30966    | 0.30966    | 0.30966    |   0.0 |  1.11
Other   |            | 0.05754    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  624138 ave 624138 max 624138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 624138
Ave neighs/atom = 156.035
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
48311.0937049566

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0