# 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 4.080053400993348*${_u_distance}
variable latticeconst_converted equal 4.080053400993348*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08005340099335
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 = 0.010473 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_ZhouWadleyJohnson_2001NISTretabulation_Au__MO_684444719999_000
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 67919.9788377916    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67919.9788377916/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67919.9788377916/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67919.9788377916/(1*1*${_u_distance})
variable      V0_metal equal 67919.9788377916/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67919.9788377916*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67919.9788377916 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   -15578.826   -15578.826    -15720.02    -15720.02       273.15       273.15    67919.979    67919.979    2220.4666    2220.4666 
    1000   -15419.248   -15419.248   -15561.767   -15561.767    275.71306    275.71306     68980.56     68980.56   -999.91726   -999.91726 
Loop time of 26.0002 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.323 ns/day, 7.222 hours/ns, 38.461 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.549     | 25.549     | 25.549     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092066   | 0.092066   | 0.092066   |   0.0 |  0.35
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.29805    | 0.29805    | 0.29805    |   0.0 |  1.15
Other   |            | 0.06108    |            |       |  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:  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    275.71306    275.71306     68980.56     68980.56   -999.91726   -999.91726 
    2000   -15439.746   -15439.746   -15577.979   -15577.979    267.42053    267.42053    68819.441    68819.441    583.23816    583.23816 
Loop time of 25.4081 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.400 ns/day, 7.058 hours/ns, 39.357 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.014     | 25.014     | 25.014     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072208   | 0.072208   | 0.072208   |   0.0 |  0.28
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.28027    | 0.28027    | 0.28027    |   0.0 |  1.10
Other   |            | 0.04138    |            |       |  0.16

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    267.42053    267.42053    68819.441    68819.441    583.23816    583.23816 
    3000   -15429.231   -15429.231   -15573.737   -15573.737    279.55613    279.55613     68857.94     68857.94    269.37853    269.37853 
Loop time of 25.3349 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.410 ns/day, 7.037 hours/ns, 39.471 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.884     | 24.884     | 24.884     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092274   | 0.092274   | 0.092274   |   0.0 |  0.36
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.31736    | 0.31736    | 0.31736    |   0.0 |  1.25
Other   |            | 0.04086    |            |       |  0.16

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:  564378 ave 564378 max 564378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564378
Ave neighs/atom = 141.095
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    279.55613    279.55613     68857.94     68857.94    269.37853    269.37853 
    4000   -15437.379   -15437.379   -15575.871   -15575.871      267.922      267.922    68855.685    68855.685   -13.990165   -13.990165 
Loop time of 24.4878 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.528 ns/day, 6.802 hours/ns, 40.837 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.984     | 23.984     | 23.984     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14299    | 0.14299    | 0.14299    |   0.0 |  0.58
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.27903    | 0.27903    | 0.27903    |   0.0 |  1.14
Other   |            | 0.08131    |            |       |  0.33

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      267.922      267.922    68855.685    68855.685   -13.990165   -13.990165 
    5000   -15433.226   -15433.226   -15574.484   -15574.484    273.27388    273.27388    68838.875    68838.875    620.77856    620.77856 
Loop time of 25.0278 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.452 ns/day, 6.952 hours/ns, 39.956 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.486     | 24.486     | 24.486     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11274    | 0.11274    | 0.11274    |   0.0 |  0.45
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.36841    | 0.36841    | 0.36841    |   0.0 |  1.47
Other   |            | 0.06089    |            |       |  0.24

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 = 267.352775865905, Press = -190.801334689239
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   -15574.484   -15574.484    273.27388    273.27388    68838.875    68838.875    620.77856    620.77856 
    6000   -15436.128   -15436.128   -15577.934   -15577.934    274.33219    274.33219    68832.492    68832.492    299.15959    299.15959 
Loop time of 24.438 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.535 ns/day, 6.788 hours/ns, 40.920 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.821     | 23.821     | 23.821     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15263    | 0.15263    | 0.15263    |   0.0 |  0.62
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.423      | 0.423      | 0.423      |   0.0 |  1.73
Other   |            | 0.041      |            |       |  0.17

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:  564242 ave 564242 max 564242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564242
Ave neighs/atom = 141.06
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 = 273.425614767795, Press = -23.4073794840792
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   -15436.128   -15436.128   -15577.934   -15577.934    274.33219    274.33219    68832.492    68832.492    299.15959    299.15959 
    7000   -15429.791   -15429.791   -15572.301   -15572.301      275.696      275.696    68928.692    68928.692   -1250.9766   -1250.9766 
Loop time of 23.9007 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.615 ns/day, 6.639 hours/ns, 41.840 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    | 23.427     | 23.427     | 23.427     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052148   | 0.052148   | 0.052148   |   0.0 |  0.22
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3411     | 0.3411     | 0.3411     |   0.0 |  1.43
Other   |            | 0.08072    |            |       |  0.34

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 = 273.134716084235, Press = 0.767331064877166
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   -15429.791   -15429.791   -15572.301   -15572.301      275.696      275.696    68928.692    68928.692   -1250.9766   -1250.9766 
    8000   -15436.172   -15436.172   -15575.178   -15575.178    268.91583    268.91583    68783.132    68783.132    1694.4359    1694.4359 
Loop time of 23.8841 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.617 ns/day, 6.634 hours/ns, 41.869 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    | 23.508     | 23.508     | 23.508     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092275   | 0.092275   | 0.092275   |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26313    | 0.26313    | 0.26313    |   0.0 |  1.10
Other   |            | 0.02089    |            |       |  0.09

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:  563782 ave 563782 max 563782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563782
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 = 273.143867075067, Press = -12.4563340023417
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   -15436.172   -15436.172   -15575.178   -15575.178    268.91583    268.91583    68783.132    68783.132    1694.4359    1694.4359 
    9000   -15436.198   -15436.198   -15576.756   -15576.756    271.91877    271.91877    68882.021    68882.021   -766.99602   -766.99602 
Loop time of 24.0982 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.585 ns/day, 6.694 hours/ns, 41.497 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    | 23.601     | 23.601     | 23.601     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1335     | 0.1335     | 0.1335     |   0.0 |  0.55
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30252    | 0.30252    | 0.30252    |   0.0 |  1.26
Other   |            | 0.06117    |            |       |  0.25

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 = 273.315671400351, Press = -2.16072133704222
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   -15436.198   -15436.198   -15576.756   -15576.756    271.91877    271.91877    68882.021    68882.021   -766.99602   -766.99602 
   10000    -15437.06    -15437.06   -15575.968   -15575.968    268.72622    268.72622    68805.229    68805.229      1105.98      1105.98 
Loop time of 21.9131 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.943 ns/day, 6.087 hours/ns, 45.635 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.327     | 21.327     | 21.327     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1724     | 0.1724     | 0.1724     |   0.0 |  0.79
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.3226     | 0.3226     | 0.3226     |   0.0 |  1.47
Other   |            | 0.09094    |            |       |  0.42

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 = 273.435857041622, Press = -5.17995551861973
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    -15437.06    -15437.06   -15575.968   -15575.968    268.72622    268.72622    68805.229    68805.229      1105.98      1105.98 
   11000   -15432.902   -15432.902   -15573.093   -15573.093    271.20991    271.20991    68917.657    68917.657   -1111.7955   -1111.7955 
Loop time of 20.8758 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.139 ns/day, 5.799 hours/ns, 47.902 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.418     | 20.418     | 20.418     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1574     | 0.1574     | 0.1574     |   0.0 |  0.75
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25966    | 0.25966    | 0.25966    |   0.0 |  1.24
Other   |            | 0.04089    |            |       |  0.20

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:  564068 ave 564068 max 564068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564068
Ave neighs/atom = 141.017
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 = 273.28710893394, Press = -0.866397812963005
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   -15432.902   -15432.902   -15573.093   -15573.093    271.20991    271.20991    68917.657    68917.657   -1111.7955   -1111.7955 
   12000   -15434.046   -15434.046   -15573.908   -15573.908    270.57362    270.57362    68805.303    68805.303    1389.4936    1389.4936 
Loop time of 20.4753 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.220 ns/day, 5.688 hours/ns, 48.839 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    | 20.1       | 20.1       | 20.1       |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072207   | 0.072207   | 0.072207   |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28219    | 0.28219    | 0.28219    |   0.0 |  1.38
Other   |            | 0.02075    |            |       |  0.10

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:  563814 ave 563814 max 563814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563814
Ave neighs/atom = 140.953
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 = 273.442670565417, Press = -1.62441124964919
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   -15434.046   -15434.046   -15573.908   -15573.908    270.57362    270.57362    68805.303    68805.303    1389.4936    1389.4936 
   13000   -15434.318   -15434.318   -15575.923   -15575.923    273.94293    273.94293    68932.674    68932.674   -1775.0175   -1775.0175 
Loop time of 18.5301 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.663 ns/day, 5.147 hours/ns, 53.966 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.137     | 18.137     | 18.137     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071402   | 0.071402   | 0.071402   |   0.0 |  0.39
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2807     | 0.2807     | 0.2807     |   0.0 |  1.51
Other   |            | 0.04077    |            |       |  0.22

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:  564460 ave 564460 max 564460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564460
Ave neighs/atom = 141.115
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 = 273.375427304086, Press = -4.61028575132737
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   -15434.318   -15434.318   -15575.923   -15575.923    273.94293    273.94293    68932.674    68932.674   -1775.0175   -1775.0175 
   14000    -15432.56    -15432.56   -15573.007   -15573.007    271.70411    271.70411    68872.702    68872.702   -21.319701   -21.319701 
Loop time of 18.5715 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.652 ns/day, 5.159 hours/ns, 53.846 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.257     | 18.257     | 18.257     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071781   | 0.071781   | 0.071781   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22167    | 0.22167    | 0.22167    |   0.0 |  1.19
Other   |            | 0.02087    |            |       |  0.11

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:  563606 ave 563606 max 563606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563606
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 = 273.410852050542, Press = 3.03525255866672
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    -15432.56    -15432.56   -15573.007   -15573.007    271.70411    271.70411    68872.702    68872.702   -21.319701   -21.319701 
   15000   -15432.295   -15432.295   -15574.349   -15574.349    274.81276    274.81276    68853.419    68853.419    251.56315    251.56315 
Loop time of 22.595 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.824 ns/day, 6.276 hours/ns, 44.258 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.079     | 22.079     | 22.079     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12206    | 0.12206    | 0.12206    |   0.0 |  0.54
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33994    | 0.33994    | 0.33994    |   0.0 |  1.50
Other   |            | 0.0536     |            |       |  0.24

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:  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 = 273.359614200656, Press = -1.57327671405523
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   -15432.295   -15432.295   -15574.349   -15574.349    274.81276    274.81276    68853.419    68853.419    251.56315    251.56315 
   16000   -15430.293   -15430.293   -15569.339   -15569.339    268.99312    268.99312    68936.957    68936.957    -1035.594    -1035.594 
Loop time of 19.0075 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.546 ns/day, 5.280 hours/ns, 52.611 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.693     | 18.693     | 18.693     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052192   | 0.052192   | 0.052192   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22083    | 0.22083    | 0.22083    |   0.0 |  1.16
Other   |            | 0.04121    |            |       |  0.22

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:  563954 ave 563954 max 563954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563954
Ave neighs/atom = 140.988
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 = 273.42929034763, Press = -2.1840807328792
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   -15430.293   -15430.293   -15569.339   -15569.339    268.99312    268.99312    68936.957    68936.957    -1035.594    -1035.594 
   17000    -15437.32    -15437.32   -15577.216   -15577.216    270.63729    270.63729    68814.073    68814.073    775.57721    775.57721 
Loop time of 23.0724 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.745 ns/day, 6.409 hours/ns, 43.342 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    | 22.521     | 22.521     | 22.521     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15144    | 0.15144    | 0.15144    |   0.0 |  0.66
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.37944    | 0.37944    | 0.37944    |   0.0 |  1.64
Other   |            | 0.02075    |            |       |  0.09

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:  564006 ave 564006 max 564006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564006
Ave neighs/atom = 141.001
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 = 273.51380444977, Press = -0.0623722103259538
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    -15437.32    -15437.32   -15577.216   -15577.216    270.63729    270.63729    68814.073    68814.073    775.57721    775.57721 
   18000   -15430.972   -15430.972   -15573.165   -15573.165    275.08306    275.08306      68890.7      68890.7   -413.23741   -413.23741 
Loop time of 23.2614 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.714 ns/day, 6.462 hours/ns, 42.990 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    | 22.73      | 22.73      | 22.73      |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11264    | 0.11264    | 0.11264    |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33802    | 0.33802    | 0.33802    |   0.0 |  1.45
Other   |            | 0.08102    |            |       |  0.35

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:  564056 ave 564056 max 564056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564056
Ave neighs/atom = 141.014
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 = 273.378425761205, Press = -1.33150893219787
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   -15430.972   -15430.972   -15573.165   -15573.165    275.08306    275.08306      68890.7      68890.7   -413.23741   -413.23741 
   19000   -15437.694   -15437.694   -15578.987   -15578.987    273.34268    273.34268    68793.772    68793.772    1069.9448    1069.9448 
Loop time of 23.4844 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.679 ns/day, 6.523 hours/ns, 42.581 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    | 22.902     | 22.902     | 22.902     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14199    | 0.14199    | 0.14199    |   0.0 |  0.60
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35942    | 0.35942    | 0.35942    |   0.0 |  1.53
Other   |            | 0.08085    |            |       |  0.34

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:  563964 ave 563964 max 563964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563964
Ave neighs/atom = 140.991
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 = 273.364014397744, Press = -0.806411884448342
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   -15437.694   -15437.694   -15578.987   -15578.987    273.34268    273.34268    68793.772    68793.772    1069.9448    1069.9448 
   20000   -15430.293   -15430.293   -15573.627   -15573.627    277.28848    277.28848    68899.907    68899.907   -696.08551   -696.08551 
Loop time of 23.415 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.690 ns/day, 6.504 hours/ns, 42.708 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    | 22.914     | 22.914     | 22.914     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1112     | 0.1112     | 0.1112     |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3289     | 0.3289     | 0.3289     |   0.0 |  1.40
Other   |            | 0.06052    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  564168 ave 564168 max 564168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564168
Ave neighs/atom = 141.042
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 = 273.298294388627, Press = -1.93353464448114
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   -15430.293   -15430.293   -15573.627   -15573.627    277.28848    277.28848    68899.907    68899.907   -696.08551   -696.08551 
   21000   -15435.575   -15435.575   -15573.891   -15573.891    267.58258    267.58258    68832.757    68832.757    748.96372    748.96372 
Loop time of 23.4285 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.688 ns/day, 6.508 hours/ns, 42.683 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    | 22.958     | 22.958     | 22.958     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13138    | 0.13138    | 0.13138    |   0.0 |  0.56
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29844    | 0.29844    | 0.29844    |   0.0 |  1.27
Other   |            | 0.04047    |            |       |  0.17

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:  563714 ave 563714 max 563714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563714
Ave neighs/atom = 140.929
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 = 273.268277152095, Press = -0.265778836223838
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   -15435.575   -15435.575   -15573.891   -15573.891    267.58258    267.58258    68832.757    68832.757    748.96372    748.96372 
   22000   -15436.538   -15436.538   -15576.675   -15576.675    271.10383    271.10383     68966.87     68966.87   -2721.2616   -2721.2616 
Loop time of 23.2823 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.711 ns/day, 6.467 hours/ns, 42.951 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    | 22.832     | 22.832     | 22.832     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1112     | 0.1112     | 0.1112     |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29846    | 0.29846    | 0.29846    |   0.0 |  1.28
Other   |            | 0.04056    |            |       |  0.17

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:  564052 ave 564052 max 564052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564052
Ave neighs/atom = 141.013
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 = 273.263388799814, Press = -2.73935889570602
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   -15436.538   -15436.538   -15576.675   -15576.675    271.10383    271.10383     68966.87     68966.87   -2721.2616   -2721.2616 
   23000   -15433.357   -15433.357   -15573.393   -15573.393    270.90923    270.90923    68906.367    68906.367   -883.60653   -883.60653 
Loop time of 23.3185 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.705 ns/day, 6.477 hours/ns, 42.884 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    | 22.908     | 22.908     | 22.908     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091304   | 0.091304   | 0.091304   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2788     | 0.2788     | 0.2788     |   0.0 |  1.20
Other   |            | 0.04053    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  563352 ave 563352 max 563352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563352
Ave neighs/atom = 140.838
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 = 273.274421194092, Press = 1.33244188630294
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   -15433.357   -15433.357   -15573.393   -15573.393    270.90923    270.90923    68906.367    68906.367   -883.60653   -883.60653 
   24000   -15432.816   -15432.816   -15575.935   -15575.935    276.87204    276.87204    68805.457    68805.457    1205.8724    1205.8724 
Loop time of 23.3341 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.703 ns/day, 6.482 hours/ns, 42.856 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    | 22.903     | 22.903     | 22.903     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15192    | 0.15192    | 0.15192    |   0.0 |  0.65
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.23863    | 0.23863    | 0.23863    |   0.0 |  1.02
Other   |            | 0.04069    |            |       |  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:  563868 ave 563868 max 563868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563868
Ave neighs/atom = 140.967
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 = 273.239140995777, Press = -1.16176474372593
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   -15432.816   -15432.816   -15575.935   -15575.935    276.87204    276.87204    68805.457    68805.457    1205.8724    1205.8724 
   25000   -15435.866   -15435.866   -15576.797   -15576.797    272.64041    272.64041    68890.716    68890.716   -909.81292   -909.81292 
Loop time of 23.5661 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.666 ns/day, 6.546 hours/ns, 42.434 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    | 23.194     | 23.194     | 23.194     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071271   | 0.071271   | 0.071271   |   0.0 |  0.30
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.27979    | 0.27979    | 0.27979    |   0.0 |  1.19
Other   |            | 0.02059    |            |       |  0.09

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:  564254 ave 564254 max 564254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564254
Ave neighs/atom = 141.064
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 = 273.258189660795, Press = -1.46418137225698
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   -15435.866   -15435.866   -15576.797   -15576.797    272.64041    272.64041    68890.716    68890.716   -909.81292   -909.81292 
   26000   -15432.917   -15432.917   -15574.854   -15574.854    274.58573    274.58573    68845.596    68845.596      390.161      390.161 
Loop time of 23.6205 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.658 ns/day, 6.561 hours/ns, 42.336 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    | 23.068     | 23.068     | 23.068     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13153    | 0.13153    | 0.13153    |   0.0 |  0.56
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38005    | 0.38005    | 0.38005    |   0.0 |  1.61
Other   |            | 0.0408     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8179 ave 8179 max 8179 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:  563920 ave 563920 max 563920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563920
Ave neighs/atom = 140.98
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 = 273.23699307082, Press = -0.235589529991726
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 
   26000   -15432.917   -15432.917   -15574.854   -15574.854    274.58573    274.58573    68845.596    68845.596      390.161      390.161 
   27000   -15433.863   -15433.863   -15574.746   -15574.746    272.54882    272.54882    68889.153    68889.153   -633.15196   -633.15196 
Loop time of 23.5968 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.662 ns/day, 6.555 hours/ns, 42.379 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    | 23.125     | 23.125     | 23.125     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13137    | 0.13137    | 0.13137    |   0.0 |  0.56
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.29929    | 0.29929    | 0.29929    |   0.0 |  1.27
Other   |            | 0.04065    |            |       |  0.17

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:  563994 ave 563994 max 563994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563994
Ave neighs/atom = 140.999
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 = 273.187919649413, Press = -2.38023876886716
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 
   27000   -15433.863   -15433.863   -15574.746   -15574.746    272.54882    272.54882    68889.153    68889.153   -633.15196   -633.15196 
   28000    -15434.17    -15434.17   -15574.187   -15574.187    270.87153    270.87153    68850.638    68850.638    317.31089    317.31089 
Loop time of 23.3228 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.705 ns/day, 6.479 hours/ns, 42.877 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    | 22.883     | 22.883     | 22.883     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071243   | 0.071243   | 0.071243   |   0.0 |  0.31
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28803    | 0.28803    | 0.28803    |   0.0 |  1.23
Other   |            | 0.08068    |            |       |  0.35

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:  563950 ave 563950 max 563950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563950
Ave neighs/atom = 140.988
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 = 273.173662780438, Press = 1.2160718929296
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 
   28000    -15434.17    -15434.17   -15574.187   -15574.187    270.87153    270.87153    68850.638    68850.638    317.31089    317.31089 
   29000   -15432.428   -15432.428   -15574.208   -15574.208     274.2839     274.2839    68852.263    68852.263    231.57559    231.57559 
Loop time of 23.5154 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.674 ns/day, 6.532 hours/ns, 42.525 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    | 23.065     | 23.065     | 23.065     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091126   | 0.091126   | 0.091126   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33892    | 0.33892    | 0.33892    |   0.0 |  1.44
Other   |            | 0.02062    |            |       |  0.09

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:  564102 ave 564102 max 564102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564102
Ave neighs/atom = 141.025
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 = 273.138067688158, Press = -1.24997781380517
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 
   29000   -15432.428   -15432.428   -15574.208   -15574.208     274.2839     274.2839    68852.263    68852.263    231.57559    231.57559 
   30000   -15433.969   -15433.969   -15576.175   -15576.175     275.1075     275.1075    68907.561    68907.561   -1217.3359   -1217.3359 
Loop time of 23.6026 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.661 ns/day, 6.556 hours/ns, 42.368 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    | 23.136     | 23.136     | 23.136     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11199    | 0.11199    | 0.11199    |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31088    | 0.31088    | 0.31088    |   0.0 |  1.32
Other   |            | 0.04348    |            |       |  0.18

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:  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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.177189399434, Press = -0.231479774623313
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 
   30000   -15433.969   -15433.969   -15576.175   -15576.175     275.1075     275.1075    68907.561    68907.561   -1217.3359   -1217.3359 
   31000   -15436.425   -15436.425   -15575.192   -15575.192    268.45437    268.45437    68847.188    68847.188    304.88476    304.88476 
Loop time of 23.4954 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.677 ns/day, 6.527 hours/ns, 42.561 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.043     | 23.043     | 23.043     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1118     | 0.1118     | 0.1118     |   0.0 |  0.48
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29969    | 0.29969    | 0.29969    |   0.0 |  1.28
Other   |            | 0.0408     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8171 ave 8171 max 8171 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  563772 ave 563772 max 563772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 563772
Ave neighs/atom = 140.943
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
68863.2378455241

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0