# 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 4.080054295063022*${_u_distance}
variable latticeconst_converted equal 4.080054295063022*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08005429506302
Lattice spacing in x,y,z = 4.08005 4.08005 4.08005
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8005 40.8005 40.8005)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000470877 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_Au__MO_468407568810_005
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67920.0234880943    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67920.0234880943/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67920.0234880943/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67920.0234880943/(1*1*${_u_distance})
variable      V0_metal equal 67920.0234880943/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67920.0234880943*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67920.0234880943 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 = 8.45113
  ghost atom cutoff = 8.45113
  binsize = 4.22557, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.45113
      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   -15578.827   -15578.827   -15720.021   -15720.021       273.15       273.15    67920.023    67920.023    2232.5226    2232.5226 
    1000   -15419.248   -15419.248   -15561.767   -15561.767    275.71212    275.71212    68980.564    68980.564   -999.64166   -999.64166 
Loop time of 23.2613 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.714 ns/day, 6.461 hours/ns, 42.990 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.874     | 22.874     | 22.874     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12336    | 0.12336    | 0.12336    |   0.0 |  0.53
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.22211    | 0.22211    | 0.22211    |   0.0 |  0.95
Other   |            | 0.04147    |            |       |  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:  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   -15419.248   -15419.248   -15561.767   -15561.767    275.71212    275.71212    68980.564    68980.564   -999.64166   -999.64166 
    2000   -15439.746   -15439.746   -15577.979   -15577.979     267.4208     267.4208    68819.459    68819.459    582.94001    582.94001 
Loop time of 20.9623 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.122 ns/day, 5.823 hours/ns, 47.705 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.582     | 20.582     | 20.582     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11832    | 0.11832    | 0.11832    |   0.0 |  0.56
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.24081    | 0.24081    | 0.24081    |   0.0 |  1.15
Other   |            | 0.02113    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8174 ave 8174 max 8174 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:  564282 ave 564282 max 564282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564282
Ave neighs/atom = 141.071
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   -15439.746   -15439.746   -15577.979   -15577.979     267.4208     267.4208    68819.459    68819.459    582.94001    582.94001 
    3000   -15429.231   -15429.231   -15573.737   -15573.737    279.55554    279.55554     68857.96     68857.96    268.95824    268.95824 
Loop time of 23.0376 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.750 ns/day, 6.399 hours/ns, 43.407 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    | 22.602     | 22.602     | 22.602     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13312    | 0.13312    | 0.13312    |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2408     | 0.2408     | 0.2408     |   0.0 |  1.05
Other   |            | 0.0613     |            |       |  0.27

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:  564376 ave 564376 max 564376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564376
Ave neighs/atom = 141.094
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   -15429.231   -15429.231   -15573.737   -15573.737    279.55554    279.55554     68857.96     68857.96    268.95824    268.95824 
    4000   -15437.379   -15437.379   -15575.871   -15575.871    267.92094    267.92094    68855.692    68855.692   -13.847144   -13.847144 
Loop time of 21.5288 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.013 ns/day, 5.980 hours/ns, 46.449 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.14      | 21.14      | 21.14      |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10516    | 0.10516    | 0.10516    |   0.0 |  0.49
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.26215    | 0.26215    | 0.26215    |   0.0 |  1.22
Other   |            | 0.02165    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  563888 ave 563888 max 563888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563888
Ave neighs/atom = 140.972
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   -15437.379   -15437.379   -15575.871   -15575.871    267.92094    267.92094    68855.692    68855.692   -13.847144   -13.847144 
    5000   -15433.226   -15433.226   -15574.485   -15574.485    273.27481    273.27481    68838.863    68838.863     621.2434     621.2434 
Loop time of 21.8949 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.946 ns/day, 6.082 hours/ns, 45.673 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.42      | 21.42      | 21.42      |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093028   | 0.093028   | 0.093028   |   0.0 |  0.42
Output  | 0.020082   | 0.020082   | 0.020082   |   0.0 |  0.09
Modify  | 0.33985    | 0.33985    | 0.33985    |   0.0 |  1.55
Other   |            | 0.02145    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  563804 ave 563804 max 563804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563804
Ave neighs/atom = 140.951
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 = 267.351759573456, Press = -190.815610877355
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   -15433.226   -15433.226   -15574.485   -15574.485    273.27481    273.27481    68838.863    68838.863     621.2434     621.2434 
    6000   -15436.129   -15436.129   -15577.934   -15577.934    274.33143    274.33143    68832.493    68832.493    299.34635    299.34635 
Loop time of 19.6769 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.391 ns/day, 5.466 hours/ns, 50.821 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.348     | 19.348     | 19.348     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1226     | 0.1226     | 0.1226     |   0.0 |  0.62
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18509    | 0.18509    | 0.18509    |   0.0 |  0.94
Other   |            | 0.02103    |            |       |  0.11

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:  564246 ave 564246 max 564246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564246
Ave neighs/atom = 141.061
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 = 273.425535413264, Press = -23.4249210302918
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   -15436.129   -15436.129   -15577.934   -15577.934    274.33143    274.33143    68832.493    68832.493    299.34635    299.34635 
    7000    -15429.79    -15429.79   -15572.301   -15572.301    275.69655    275.69655    68928.707    68928.707   -1251.0651   -1251.0651 
Loop time of 20.9693 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.120 ns/day, 5.825 hours/ns, 47.689 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.57      | 20.57      | 20.57      |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073043   | 0.073043   | 0.073043   |   0.0 |  0.35
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.30473    | 0.30473    | 0.30473    |   0.0 |  1.45
Other   |            | 0.02105    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 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:  563922 ave 563922 max 563922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563922
Ave neighs/atom = 140.981
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 = 273.134609550765, Press = 0.768393437373756
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    -15429.79    -15429.79   -15572.301   -15572.301    275.69655    275.69655    68928.707    68928.707   -1251.0651   -1251.0651 
    8000   -15436.173   -15436.173   -15575.178   -15575.178    268.91486    268.91486    68783.158    68783.158    1693.9752    1693.9752 
Loop time of 20.2495 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.267 ns/day, 5.625 hours/ns, 49.384 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.951     | 19.951     | 19.951     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05332    | 0.05332    | 0.05332    |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.22438    | 0.22438    | 0.22438    |   0.0 |  1.11
Other   |            | 0.02092    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  563786 ave 563786 max 563786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563786
Ave neighs/atom = 140.946
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.143857704747, Press = -12.4496590278832
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   -15436.173   -15436.173   -15575.178   -15575.178    268.91486    268.91486    68783.158    68783.158    1693.9752    1693.9752 
    9000   -15436.203   -15436.203   -15576.759   -15576.759    271.91438    271.91438    68881.997    68881.997   -766.24265   -766.24265 
Loop time of 20.0128 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.317 ns/day, 5.559 hours/ns, 49.968 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.653     | 19.653     | 19.653     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093423   | 0.093423   | 0.093423   |   0.0 |  0.47
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20549    | 0.20549    | 0.20549    |   0.0 |  1.03
Other   |            | 0.06129    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  564258 ave 564258 max 564258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564258
Ave neighs/atom = 141.065
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 = 273.315449277361, Press = -2.16060288244399
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   -15436.203   -15436.203   -15576.759   -15576.759    271.91438    271.91438    68881.997    68881.997   -766.24265   -766.24265 
   10000    -15437.05    -15437.05   -15575.965   -15575.965    268.73932    268.73932    68805.198    68805.198    1107.3501    1107.3501 
Loop time of 19.2772 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.482 ns/day, 5.355 hours/ns, 51.875 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.822     | 18.822     | 18.822     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12626    | 0.12626    | 0.12626    |   0.0 |  0.65
Output  | 0.0025749  | 0.0025749  | 0.0025749  |   0.0 |  0.01
Modify  | 0.28523    | 0.28523    | 0.28523    |   0.0 |  1.48
Other   |            | 0.04128    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8184 ave 8184 max 8184 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:  563596 ave 563596 max 563596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563596
Ave neighs/atom = 140.899
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.435782204993, Press = -5.18081597047538
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    -15437.05    -15437.05   -15575.965   -15575.965    268.73932    268.73932    68805.198    68805.198    1107.3501    1107.3501 
   11000   -15432.903   -15432.903   -15573.094   -15573.094    271.21069    271.21069    68917.812    68917.812   -1115.2334   -1115.2334 
Loop time of 21.1908 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.077 ns/day, 5.886 hours/ns, 47.190 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.793     | 20.793     | 20.793     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052898   | 0.052898   | 0.052898   |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.29379    | 0.29379    | 0.29379    |   0.0 |  1.39
Other   |            | 0.05157    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8184 ave 8184 max 8184 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:  564060 ave 564060 max 564060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564060
Ave neighs/atom = 141.015
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 = 273.286503191914, Press = -0.870715550423382
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   -15432.903   -15432.903   -15573.094   -15573.094    271.21069    271.21069    68917.812    68917.812   -1115.2334   -1115.2334 
   12000   -15434.103   -15434.103   -15573.918   -15573.918    270.48033    270.48033    68805.439    68805.439    1384.3523    1384.3523 
Loop time of 26.5935 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.249 ns/day, 7.387 hours/ns, 37.603 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    | 25.983     | 25.983     | 25.983     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12744    | 0.12744    | 0.12744    |   0.0 |  0.48
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.46227    | 0.46227    | 0.46227    |   0.0 |  1.74
Other   |            | 0.02077    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8177 ave 8177 max 8177 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:  563816 ave 563816 max 563816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563816
Ave neighs/atom = 140.954
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 = 273.439365104522, Press = -1.610657282173
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   -15434.103   -15434.103   -15573.918   -15573.918    270.48033    270.48033    68805.439    68805.439    1384.3523    1384.3523 
   13000   -15434.406   -15434.406   -15575.965   -15575.965    273.85465    273.85465    68932.097    68932.097   -1767.6106   -1767.6106 
Loop time of 27.2513 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.170 ns/day, 7.570 hours/ns, 36.696 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.581     | 26.581     | 26.581     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11262    | 0.11262    | 0.11262    |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48351    | 0.48351    | 0.48351    |   0.0 |  1.77
Other   |            | 0.07409    |            |       |  0.27

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:  564464 ave 564464 max 564464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564464
Ave neighs/atom = 141.116
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 = 273.36608065826, Press = -4.62745453475432
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   -15434.406   -15434.406   -15575.965   -15575.965    273.85465    273.85465    68932.097    68932.097   -1767.6106   -1767.6106 
   14000   -15433.471   -15433.471   -15573.499   -15573.499    270.89335    270.89335    68869.025    68869.025   -7.8126684   -7.8126684 
Loop time of 25.457 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.394 ns/day, 7.071 hours/ns, 39.282 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.815     | 24.815     | 24.815     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18813    | 0.18813    | 0.18813    |   0.0 |  0.74
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37312    | 0.37312    | 0.37312    |   0.0 |  1.47
Other   |            | 0.08089    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8186 ave 8186 max 8186 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:  563604 ave 563604 max 563604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563604
Ave neighs/atom = 140.901
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 = 273.36187776859, Press = 3.02504277909774
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   -15433.471   -15433.471   -15573.499   -15573.499    270.89335    270.89335    68869.025    68869.025   -7.8126684   -7.8126684 
   15000   -15430.972   -15430.972   -15573.069   -15573.069    274.89673    274.89673    68862.419    68862.419    217.33353    217.33353 
Loop time of 25.6647 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.366 ns/day, 7.129 hours/ns, 38.964 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.189     | 25.189     | 25.189     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092525   | 0.092525   | 0.092525   |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34189    | 0.34189    | 0.34189    |   0.0 |  1.33
Other   |            | 0.04074    |            |       |  0.16

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:  564162 ave 564162 max 564162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564162
Ave neighs/atom = 141.041
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 = 273.404021746467, Press = -1.80180869786813
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   -15430.972   -15430.972   -15573.069   -15573.069    274.89673    274.89673    68862.419    68862.419    217.33353    217.33353 
   16000   -15433.179   -15433.179    -15571.72    -15571.72    268.01587    268.01587    68921.104    68921.104   -1003.9202   -1003.9202 
Loop time of 24.6951 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.499 ns/day, 6.860 hours/ns, 40.494 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    | 24.137     | 24.137     | 24.137     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052403   | 0.052403   | 0.052403   |   0.0 |  0.21
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43476    | 0.43476    | 0.43476    |   0.0 |  1.76
Other   |            | 0.07088    |            |       |  0.29

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:  564000 ave 564000 max 564000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564000
Ave neighs/atom = 141
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 = 273.348526090149, Press = -2.16962993582999
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   -15433.179   -15433.179    -15571.72    -15571.72    268.01587    268.01587    68921.104    68921.104   -1003.9202   -1003.9202 
   17000   -15435.487   -15435.487   -15575.949   -15575.949    271.73294    271.73294    68819.854    68819.854    825.97794    825.97794 
Loop time of 24.9469 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.463 ns/day, 6.930 hours/ns, 40.085 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.458     | 24.458     | 24.458     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082632   | 0.082632   | 0.082632   |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36388    | 0.36388    | 0.36388    |   0.0 |  1.46
Other   |            | 0.04282    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 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:  563906 ave 563906 max 563906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563906
Ave neighs/atom = 140.976
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.393664533646, Press = 0.0421866015544247
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   -15435.487   -15435.487   -15575.949   -15575.949    271.73294    271.73294    68819.854    68819.854    825.97794    825.97794 
   18000   -15431.838   -15431.838   -15574.109   -15574.109    275.23425    275.23425    68885.431    68885.431   -419.54528   -419.54528 
Loop time of 24.2011 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.570 ns/day, 6.723 hours/ns, 41.321 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.619     | 23.619     | 23.619     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11233    | 0.11233    | 0.11233    |   0.0 |  0.46
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.39928    | 0.39928    | 0.39928    |   0.0 |  1.65
Other   |            | 0.07085    |            |       |  0.29

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:  564094 ave 564094 max 564094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564094
Ave neighs/atom = 141.024
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 = 273.386706319251, Press = -1.28872510951195
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   -15431.838   -15431.838   -15574.109   -15574.109    275.23425    275.23425    68885.431    68885.431   -419.54528   -419.54528 
   19000   -15433.418   -15433.418   -15576.513   -15576.513    276.82843    276.82843    68814.945    68814.945    925.66266    925.66266 
Loop time of 24.1085 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.584 ns/day, 6.697 hours/ns, 41.479 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.627     | 23.627     | 23.627     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081873   | 0.081873   | 0.081873   |   0.0 |  0.34
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35815    | 0.35815    | 0.35815    |   0.0 |  1.49
Other   |            | 0.04117    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8186 ave 8186 max 8186 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:  563956 ave 563956 max 563956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563956
Ave neighs/atom = 140.989
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 = 273.370399158802, Press = -0.71581719533841
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   -15433.418   -15433.418   -15576.513   -15576.513    276.82843    276.82843    68814.945    68814.945    925.66266    925.66266 
   20000   -15430.958   -15430.958   -15574.469   -15574.469    277.63306    277.63306    68885.127    68885.127   -464.09125   -464.09125 
Loop time of 22.9787 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.760 ns/day, 6.383 hours/ns, 43.519 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.555     | 22.555     | 22.555     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099495   | 0.099495   | 0.099495   |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30322    | 0.30322    | 0.30322    |   0.0 |  1.32
Other   |            | 0.02063    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8174 ave 8174 max 8174 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:  564182 ave 564182 max 564182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564182
Ave neighs/atom = 141.046
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 = 273.339197745453, Press = -1.5570127029727
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   -15430.958   -15430.958   -15574.469   -15574.469    277.63306    277.63306    68885.127    68885.127   -464.09125   -464.09125 
   21000   -15431.821   -15431.821   -15571.529   -15571.529      270.275      270.275     68853.15     68853.15    614.58418    614.58418 
Loop time of 21.48 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.022 ns/day, 5.967 hours/ns, 46.555 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.036     | 21.036     | 21.036     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13198    | 0.13198    | 0.13198    |   0.0 |  0.61
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25101    | 0.25101    | 0.25101    |   0.0 |  1.17
Other   |            | 0.06073    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 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:  563756 ave 563756 max 563756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563756
Ave neighs/atom = 140.939
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 = 273.438571273042, Press = -0.374732265679825
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   -15431.821   -15431.821   -15571.529   -15571.529      270.275      270.275     68853.15     68853.15    614.58418    614.58418 
   22000   -15434.869   -15434.869   -15575.677   -15575.677    272.40378    272.40378    68940.707    68940.707   -1955.4054   -1955.4054 
Loop time of 20.6105 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.192 ns/day, 5.725 hours/ns, 48.519 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.295     | 20.295     | 20.295     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092177   | 0.092177   | 0.092177   |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2027     | 0.2027     | 0.2027     |   0.0 |  0.98
Other   |            | 0.0207     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8174 ave 8174 max 8174 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:  564096 ave 564096 max 564096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564096
Ave neighs/atom = 141.024
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 = 273.440501134547, Press = -2.14088526811182
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   -15434.869   -15434.869   -15575.677   -15575.677    272.40378    272.40378    68940.707    68940.707   -1955.4054   -1955.4054 
   23000   -15428.544   -15428.544   -15570.086   -15570.086    273.82318    273.82318    68946.645    68946.645   -1347.0234   -1347.0234 
Loop time of 21.9336 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.939 ns/day, 6.093 hours/ns, 45.592 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.521     | 21.521     | 21.521     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071741   | 0.071741   | 0.071741   |   0.0 |  0.33
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30029    | 0.30029    | 0.30029    |   0.0 |  1.37
Other   |            | 0.04074    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  563600 ave 563600 max 563600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563600
Ave neighs/atom = 140.9
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 = 273.425451991395, Press = 0.841406617309203
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 
   23000   -15428.544   -15428.544   -15570.086   -15570.086    273.82318    273.82318    68946.645    68946.645   -1347.0234   -1347.0234 
   24000   -15433.081   -15433.081   -15575.985   -15575.985    276.45883    276.45883    68806.654    68806.654    1178.3821    1178.3821 
Loop time of 21.6245 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.995 ns/day, 6.007 hours/ns, 46.244 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.256     | 21.256     | 21.256     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071481   | 0.071481   | 0.071481   |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2561     | 0.2561     | 0.2561     |   0.0 |  1.18
Other   |            | 0.04069    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8177 ave 8177 max 8177 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:  563990 ave 563990 max 563990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563990
Ave neighs/atom = 140.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.460051751846, Press = -0.875256766493342
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 
   24000   -15433.081   -15433.081   -15575.985   -15575.985    276.45883    276.45883    68806.654    68806.654    1178.3821    1178.3821 
   25000   -15435.543   -15435.543   -15577.227   -15577.227    274.09677    274.09677    68884.222    68884.222   -799.69682   -799.69682 
Loop time of 19.0123 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.544 ns/day, 5.281 hours/ns, 52.597 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.58      | 18.58      | 18.58      |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091656   | 0.091656   | 0.091656   |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30031    | 0.30031    | 0.30031    |   0.0 |  1.58
Other   |            | 0.04071    |            |       |  0.21

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:  564316 ave 564316 max 564316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564316
Ave neighs/atom = 141.079
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 = 273.376578631687, Press = -1.76860926215165
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 
   25000   -15435.543   -15435.543   -15577.227   -15577.227    274.09677    274.09677    68884.222    68884.222   -799.69682   -799.69682 
   26000    -15431.26    -15431.26   -15572.502   -15572.502    273.24167    273.24167    68875.871    68875.871    -5.653019    -5.653019 
Loop time of 19.0838 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.527 ns/day, 5.301 hours/ns, 52.401 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.672     | 18.672     | 18.672     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071597   | 0.071597   | 0.071597   |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31958    | 0.31958    | 0.31958    |   0.0 |  1.67
Other   |            | 0.02054    |            |       |  0.11

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:  563848 ave 563848 max 563848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563848
Ave neighs/atom = 140.962
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
68863.8494421913

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0