# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5199999883770943*${_u_distance}
variable latticeconst_converted equal 3.5199999883770943*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999998837709
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0305989 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_333792531460_000-files/b'library.Ni_etesami.meam' Ni ./SM_333792531460_000-files/b'Ni_etesami.meam' Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2075679625    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2075679625/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2075679625/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2075679625/(1*1*${_u_distance})
variable      V0_metal equal 43614.2075679625/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2075679625*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2075679625 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17648.467   -17648.467       -17800       -17800       293.15       293.15    43614.208    43614.208     3711.061     3711.061 
    1000   -17486.073   -17486.073   -17645.636   -17645.636     308.6855     308.6855    44104.105    44104.105    471.49786    471.49786 
Loop time of 165.265 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.523 ns/day, 45.907 hours/ns, 6.051 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.62     | 164.62     | 164.62     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080066   | 0.080066   | 0.080066   |   0.0 |  0.05
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.51362    | 0.51362    | 0.51362    |   0.0 |  0.31
Other   |            | 0.0505     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156000 ave 156000 max 156000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17486.073   -17486.073   -17645.636   -17645.636     308.6855     308.6855    44104.105    44104.105    471.49786    471.49786 
    2000   -17496.381   -17496.381   -17646.455   -17646.455    290.32834    290.32834    44117.695    44117.695   -239.25918   -239.25918 
Loop time of 166.816 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.518 ns/day, 46.338 hours/ns, 5.995 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.2      | 166.2      | 166.2      |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099817   | 0.099817   | 0.099817   |   0.0 |  0.06
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.4192     | 0.4192     | 0.4192     |   0.0 |  0.25
Other   |            | 0.0997     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157463 ave 157463 max 157463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314926 ave 314926 max 314926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314926
Ave neighs/atom = 78.7315
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17496.381   -17496.381   -17646.455   -17646.455    290.32834    290.32834    44117.695    44117.695   -239.25918   -239.25918 
    3000   -17495.143   -17495.143   -17647.408   -17647.408    294.56619    294.56619    44117.674    44117.674   -286.71389   -286.71389 
Loop time of 164.247 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.526 ns/day, 45.624 hours/ns, 6.088 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.77     | 163.77     | 163.77     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09986    | 0.09986    | 0.09986    |   0.0 |  0.06
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.31703    | 0.31703    | 0.31703    |   0.0 |  0.19
Other   |            | 0.05992    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157299 ave 157299 max 157299 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314598 ave 314598 max 314598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314598
Ave neighs/atom = 78.6495
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17495.143   -17495.143   -17647.408   -17647.408    294.56619    294.56619    44117.674    44117.674   -286.71389   -286.71389 
    4000   -17492.655   -17492.655   -17644.871   -17644.871    294.47148    294.47148    44115.127    44115.127    111.98539    111.98539 
Loop time of 168.261 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.513 ns/day, 46.739 hours/ns, 5.943 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.8      | 167.8      | 167.8      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079777   | 0.079777   | 0.079777   |   0.0 |  0.05
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.31775    | 0.31775    | 0.31775    |   0.0 |  0.19
Other   |            | 0.06012    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157348 ave 157348 max 157348 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314696 ave 314696 max 314696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314696
Ave neighs/atom = 78.674
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17492.655   -17492.655   -17644.871   -17644.871    294.47148    294.47148    44115.127    44115.127    111.98539    111.98539 
    5000    -17496.82    -17496.82   -17647.557   -17647.557    291.61138    291.61138    44106.293    44106.293    151.44276    151.44276 
Loop time of 167.295 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.516 ns/day, 46.471 hours/ns, 5.977 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.74     | 166.74     | 166.74     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13991    | 0.13991    | 0.13991    |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3986     | 0.3986     | 0.3986     |   0.0 |  0.24
Other   |            | 0.02015    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157313 ave 157313 max 157313 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314626 ave 314626 max 314626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314626
Ave neighs/atom = 78.6565
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 = 293.907389175648, Press = -379.608543566107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -17496.82    -17496.82   -17647.557   -17647.557    291.61138    291.61138    44106.293    44106.293    151.44276    151.44276 
    6000   -17491.149   -17491.149   -17644.158   -17644.158    296.00682    296.00682    44073.019    44073.019    1902.7931    1902.7931 
Loop time of 162.301 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.532 ns/day, 45.084 hours/ns, 6.161 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 161.79     | 161.79     | 161.79     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12008    | 0.12008    | 0.12008    |   0.0 |  0.07
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.36245    | 0.36245    | 0.36245    |   0.0 |  0.22
Other   |            | 0.03003    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157365 ave 157365 max 157365 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314730 ave 314730 max 314730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314730
Ave neighs/atom = 78.6825
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 = 292.715106300943, Press = -18.5399415949187
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17491.149   -17491.149   -17644.158   -17644.158    296.00682    296.00682    44073.019    44073.019    1902.7931    1902.7931 
    7000   -17496.983   -17496.983   -17648.255   -17648.255    292.64575    292.64575    44061.773    44061.773    1932.1701    1932.1701 
Loop time of 160.77 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.537 ns/day, 44.658 hours/ns, 6.220 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 160.23     | 160.23     | 160.23     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12302    | 0.12302    | 0.12302    |   0.0 |  0.08
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.37492    | 0.37492    | 0.37492    |   0.0 |  0.23
Other   |            | 0.04037    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157412 ave 157412 max 157412 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314824 ave 314824 max 314824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314824
Ave neighs/atom = 78.706
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.987451764484, Press = 15.1285859185217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17496.983   -17496.983   -17648.255   -17648.255    292.64575    292.64575    44061.773    44061.773    1932.1701    1932.1701 
    8000    -17492.39    -17492.39   -17645.238   -17645.238    295.69537    295.69537    44122.163    44122.163   -264.54496   -264.54496 
Loop time of 153.4 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.563 ns/day, 42.611 hours/ns, 6.519 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.87     | 152.87     | 152.87     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099629   | 0.099629   | 0.099629   |   0.0 |  0.06
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39277    | 0.39277    | 0.39277    |   0.0 |  0.26
Other   |            | 0.03423    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157362 ave 157362 max 157362 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314724 ave 314724 max 314724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314724
Ave neighs/atom = 78.681
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 = 293.105799548518, Press = 18.1237337420068
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -17492.39    -17492.39   -17645.238   -17645.238    295.69537    295.69537    44122.163    44122.163   -264.54496   -264.54496 
    9000    -17494.37    -17494.37   -17645.133   -17645.133    291.66102    291.66102    44136.309    44136.309    -861.1458    -861.1458 
Loop time of 154.433 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.559 ns/day, 42.898 hours/ns, 6.475 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.85     | 153.85     | 153.85     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09984    | 0.09984    | 0.09984    |   0.0 |  0.06
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3992     | 0.3992     | 0.3992     |   0.0 |  0.26
Other   |            | 0.07992    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157322 ave 157322 max 157322 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314644 ave 314644 max 314644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314644
Ave neighs/atom = 78.661
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 = 293.056889064325, Press = 0.69421238701837
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -17494.37    -17494.37   -17645.133   -17645.133    291.66102    291.66102    44136.309    44136.309    -861.1458    -861.1458 
   10000   -17497.098   -17497.098   -17646.534   -17646.534    289.09308    289.09308    44128.901    44128.901   -777.92388   -777.92388 
Loop time of 151.143 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.572 ns/day, 41.984 hours/ns, 6.616 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.74     | 150.74     | 150.74     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09972    | 0.09972    | 0.09972    |   0.0 |  0.07
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28345    | 0.28345    | 0.28345    |   0.0 |  0.19
Other   |            | 0.02009    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157307 ave 157307 max 157307 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314614 ave 314614 max 314614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314614
Ave neighs/atom = 78.6535
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 = 293.107239380025, Press = -1.29603553458428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17497.098   -17497.098   -17646.534   -17646.534    289.09308    289.09308    44128.901    44128.901   -777.92388   -777.92388 
   11000   -17492.604   -17492.604   -17644.215   -17644.215    293.30303    293.30303    44132.105    44132.105   -572.77747   -572.77747 
Loop time of 154.789 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.558 ns/day, 42.997 hours/ns, 6.460 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.34     | 154.34     | 154.34     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060116   | 0.060116   | 0.060116   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30496    | 0.30496    | 0.30496    |   0.0 |  0.20
Other   |            | 0.08016    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157285 ave 157285 max 157285 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314570 ave 314570 max 314570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314570
Ave neighs/atom = 78.6425
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 = 292.952462968165, Press = -6.01385085631517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17492.604   -17492.604   -17644.215   -17644.215    293.30303    293.30303    44132.105    44132.105   -572.77747   -572.77747 
   12000   -17499.299   -17499.299   -17648.741   -17648.741      289.105      289.105    44097.661    44097.661    279.11366    279.11366 
Loop time of 151.954 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.569 ns/day, 42.209 hours/ns, 6.581 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.47     | 151.47     | 151.47     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060016   | 0.060016   | 0.060016   |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3741     | 0.3741     | 0.3741     |   0.0 |  0.25
Other   |            | 0.05015    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157311 ave 157311 max 157311 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314622 ave 314622 max 314622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314622
Ave neighs/atom = 78.6555
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 = 292.731205256768, Press = -8.61093545259468
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17499.299   -17499.299   -17648.741   -17648.741      289.105      289.105    44097.661    44097.661    279.11366    279.11366 
   13000   -17493.993   -17493.993   -17643.799   -17643.799    289.81118    289.81118    44049.563    44049.563    2870.6124    2870.6124 
Loop time of 152.938 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.565 ns/day, 42.483 hours/ns, 6.539 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.26     | 152.26     | 152.26     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06008    | 0.06008    | 0.06008    |   0.0 |  0.04
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.55547    | 0.55547    | 0.55547    |   0.0 |  0.36
Other   |            | 0.06022    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157314 ave 157314 max 157314 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314628 ave 314628 max 314628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314628
Ave neighs/atom = 78.657
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 = 292.639999222687, Press = -7.0372004370226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17493.993   -17493.993   -17643.799   -17643.799    289.81118    289.81118    44049.563    44049.563    2870.6124    2870.6124 
   14000   -17494.527   -17494.527   -17646.584   -17646.584    294.16525    294.16525    44056.919    44056.919    2261.3449    2261.3449 
Loop time of 156.258 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.553 ns/day, 43.405 hours/ns, 6.400 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 155.81     | 155.81     | 155.81     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06001    | 0.06001    | 0.06001    |   0.0 |  0.04
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32294    | 0.32294    | 0.32294    |   0.0 |  0.21
Other   |            | 0.06015    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157439 ave 157439 max 157439 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314878 ave 314878 max 314878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314878
Ave neighs/atom = 78.7195
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 = 292.625531402711, Press = 1.39748704918996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17494.527   -17494.527   -17646.584   -17646.584    294.16525    294.16525    44056.919    44056.919    2261.3449    2261.3449 
   15000   -17495.207   -17495.207   -17645.306   -17645.306    290.37536    290.37536    44098.406    44098.406    638.10391    638.10391 
Loop time of 151.254 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.571 ns/day, 42.015 hours/ns, 6.611 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.73     | 150.73     | 150.73     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059955   | 0.059955   | 0.059955   |   0.0 |  0.04
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36401    | 0.36401    | 0.36401    |   0.0 |  0.24
Other   |            | 0.09999    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157412 ave 157412 max 157412 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314824 ave 314824 max 314824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314824
Ave neighs/atom = 78.706
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.700744502129, Press = 2.10907560710036
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17495.207   -17495.207   -17645.306   -17645.306    290.37536    290.37536    44098.406    44098.406    638.10391    638.10391 
   16000   -17491.099   -17491.099   -17642.941   -17642.941    293.74842    293.74842    44125.332    44125.332   -188.64266   -188.64266 
Loop time of 156.035 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.554 ns/day, 43.343 hours/ns, 6.409 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 155.62     | 155.62     | 155.62     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080168   | 0.080168   | 0.080168   |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31343    | 0.31343    | 0.31343    |   0.0 |  0.20
Other   |            | 0.01998    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157413 ave 157413 max 157413 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314826 ave 314826 max 314826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314826
Ave neighs/atom = 78.7065
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 = 292.718292448654, Press = 1.78620424606439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17491.099   -17491.099   -17642.941   -17642.941    293.74842    293.74842    44125.332    44125.332   -188.64266   -188.64266 
   17000   -17496.755   -17496.755   -17647.004   -17647.004    290.66731    290.66731     44145.13     44145.13   -1458.8631   -1458.8631 
Loop time of 152.872 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.565 ns/day, 42.465 hours/ns, 6.541 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    | 152.36     | 152.36     | 152.36     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060249   | 0.060249   | 0.060249   |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39462    | 0.39462    | 0.39462    |   0.0 |  0.26
Other   |            | 0.06019    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157392 ave 157392 max 157392 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314784 ave 314784 max 314784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314784
Ave neighs/atom = 78.696
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.753956118667, Press = 0.13685547743689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17496.755   -17496.755   -17647.004   -17647.004    290.66731    290.66731     44145.13     44145.13   -1458.8631   -1458.8631 
   18000   -17490.361   -17490.361   -17641.587   -17641.587    292.55681    292.55681    44161.066    44161.066   -1440.5402   -1440.5402 
Loop time of 151.24 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.571 ns/day, 42.011 hours/ns, 6.612 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.81     | 150.81     | 150.81     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099915   | 0.099915   | 0.099915   |   0.0 |  0.07
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31336    | 0.31336    | 0.31336    |   0.0 |  0.21
Other   |            | 0.02009    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157288 ave 157288 max 157288 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314576 ave 314576 max 314576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314576
Ave neighs/atom = 78.644
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 = 292.809018021509, Press = -2.58067975094554
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17490.361   -17490.361   -17641.587   -17641.587    292.55681    292.55681    44161.066    44161.066   -1440.5402   -1440.5402 
   19000   -17495.523   -17495.523   -17645.866   -17645.866    290.84839    290.84839    44155.242    44155.242   -1759.0281   -1759.0281 
Loop time of 149.816 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.577 ns/day, 41.615 hours/ns, 6.675 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    | 149.21     | 149.21     | 149.21     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079901   | 0.079901   | 0.079901   |   0.0 |  0.05
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.44416    | 0.44416    | 0.44416    |   0.0 |  0.30
Other   |            | 0.08029    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157309 ave 157309 max 157309 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314618 ave 314618 max 314618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314618
Ave neighs/atom = 78.6545
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 = 292.94383196303, Press = -7.54663389455292
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17495.523   -17495.523   -17645.866   -17645.866    290.84839    290.84839    44155.242    44155.242   -1759.0281   -1759.0281 
   20000   -17491.709   -17491.709   -17645.486   -17645.486    297.49353    297.49353    44090.276    44090.276     1110.299     1110.299 
Loop time of 149.06 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.580 ns/day, 41.406 hours/ns, 6.709 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.67     | 148.67     | 148.67     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06009    | 0.06009    | 0.06009    |   0.0 |  0.04
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28819    | 0.28819    | 0.28819    |   0.0 |  0.19
Other   |            | 0.04016    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157286 ave 157286 max 157286 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314572 ave 314572 max 314572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314572
Ave neighs/atom = 78.643
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 = 293.018503522122, Press = -5.08410980614463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17491.709   -17491.709   -17645.486   -17645.486    297.49353    297.49353    44090.276    44090.276     1110.299     1110.299 
   21000   -17492.615   -17492.615   -17648.318   -17648.318    301.21874    301.21874    44075.842    44075.842    1407.1995    1407.1995 
Loop time of 139.619 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.619 ns/day, 38.783 hours/ns, 7.162 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.08     | 139.08     | 139.08     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12009    | 0.12009    | 0.12009    |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3397     | 0.3397     | 0.3397     |   0.0 |  0.24
Other   |            | 0.08044    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157361 ave 157361 max 157361 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314722 ave 314722 max 314722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314722
Ave neighs/atom = 78.6805
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 = 293.049588617998, Press = -0.846906005996714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17492.615   -17492.615   -17648.318   -17648.318    301.21874    301.21874    44075.842    44075.842    1407.1995    1407.1995 
   22000   -17492.717   -17492.717   -17646.994   -17646.994     298.4596     298.4596    44090.412    44090.412    925.03015    925.03015 
Loop time of 139.88 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.618 ns/day, 38.856 hours/ns, 7.149 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.4      | 139.4      | 139.4      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12024    | 0.12024    | 0.12024    |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32385    | 0.32385    | 0.32385    |   0.0 |  0.23
Other   |            | 0.04015    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157325 ave 157325 max 157325 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314650 ave 314650 max 314650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314650
Ave neighs/atom = 78.6625
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 = 293.206896899347, Press = 1.18055073009206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17492.717   -17492.717   -17646.994   -17646.994     298.4596     298.4596    44090.412    44090.412    925.03015    925.03015 
   23000   -17492.636   -17492.636   -17642.942   -17642.942    290.77791    290.77791    44120.052    44120.052    44.065152    44.065152 
Loop time of 137.317 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.629 ns/day, 38.144 hours/ns, 7.282 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.83     | 136.83     | 136.83     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080245   | 0.080245   | 0.080245   |   0.0 |  0.06
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38335    | 0.38335    | 0.38335    |   0.0 |  0.28
Other   |            | 0.02002    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157352 ave 157352 max 157352 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314704 ave 314704 max 314704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314704
Ave neighs/atom = 78.676
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 = 293.239162858695, Press = 1.37807926582351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17492.636   -17492.636   -17642.942   -17642.942    290.77791    290.77791    44120.052    44120.052    44.065152    44.065152 
   24000   -17497.591   -17497.591   -17646.452   -17646.452     287.9805     287.9805    44156.571    44156.571   -2006.3808   -2006.3808 
Loop time of 127.409 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.678 ns/day, 35.391 hours/ns, 7.849 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.91     | 126.91     | 126.91     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13995    | 0.13995    | 0.13995    |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32293    | 0.32293    | 0.32293    |   0.0 |  0.25
Other   |            | 0.04014    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157302 ave 157302 max 157302 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314604 ave 314604 max 314604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314604
Ave neighs/atom = 78.651
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 = 293.245410488739, Press = 0.736475707992219
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17497.591   -17497.591   -17646.452   -17646.452     287.9805     287.9805    44156.571    44156.571   -2006.3808   -2006.3808 
   25000   -17491.833   -17491.833   -17643.936   -17643.936    294.25385    294.25385    44202.328    44202.328   -3529.1205   -3529.1205 
Loop time of 124.681 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.693 ns/day, 34.634 hours/ns, 8.020 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.24     | 124.24     | 124.24     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040045   | 0.040045   | 0.040045   |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33725    | 0.33725    | 0.33725    |   0.0 |  0.27
Other   |            | 0.06039    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157313 ave 157313 max 157313 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314626 ave 314626 max 314626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314626
Ave neighs/atom = 78.6565
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 = 293.180629504399, Press = -3.09576848989512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17491.833   -17491.833   -17643.936   -17643.936    294.25385    294.25385    44202.328    44202.328   -3529.1205   -3529.1205 
   26000   -17502.018   -17502.018   -17649.031   -17649.031    284.40587    284.40587    44104.531    44104.531   -105.28434   -105.28434 
Loop time of 118.628 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.728 ns/day, 32.952 hours/ns, 8.430 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.23     | 118.23     | 118.23     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099733   | 0.099733   | 0.099733   |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28261    | 0.28261    | 0.28261    |   0.0 |  0.24
Other   |            | 0.01981    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157200 ave 157200 max 157200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314400 ave 314400 max 314400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314400
Ave neighs/atom = 78.6
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 = 293.131639199425, Press = -2.42452036067633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17502.018   -17502.018   -17649.031   -17649.031    284.40587    284.40587    44104.531    44104.531   -105.28434   -105.28434 
   27000   -17490.673   -17490.673   -17645.478   -17645.478    299.48033    299.48033    44105.704    44105.704    347.91087    347.91087 
Loop time of 116.517 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.742 ns/day, 32.366 hours/ns, 8.582 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.07     | 116.07     | 116.07     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060409   | 0.060409   | 0.060409   |   0.0 |  0.05
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30311    | 0.30311    | 0.30311    |   0.0 |  0.26
Other   |            | 0.08008    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157321 ave 157321 max 157321 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314642 ave 314642 max 314642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314642
Ave neighs/atom = 78.6605
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 = 293.090525431803, Press = -1.11720086111416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17490.673   -17490.673   -17645.478   -17645.478    299.48033    299.48033    44105.704    44105.704    347.91087    347.91087 
   28000   -17493.884   -17493.884   -17645.303   -17645.303    292.93093    292.93093    44084.985    44084.985     1252.155     1252.155 
Loop time of 108.495 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.796 ns/day, 30.138 hours/ns, 9.217 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.12     | 108.12     | 108.12     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080444   | 0.080444   | 0.080444   |   0.0 |  0.07
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.25429    | 0.25429    | 0.25429    |   0.0 |  0.23
Other   |            | 0.04013    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157404 ave 157404 max 157404 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314808 ave 314808 max 314808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314808
Ave neighs/atom = 78.702
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 = 293.144521105618, Press = -0.438608739770984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17493.884   -17493.884   -17645.303   -17645.303    292.93093    292.93093    44084.985    44084.985     1252.155     1252.155 
   29000   -17491.336   -17491.336   -17644.854   -17644.854    296.99107    296.99107    44078.557    44078.557    1705.1318    1705.1318 
Loop time of 103.564 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.834 ns/day, 28.768 hours/ns, 9.656 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.26     | 103.26     | 103.26     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060893   | 0.060893   | 0.060893   |   0.0 |  0.06
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2026     | 0.2026     | 0.2026     |   0.0 |  0.20
Other   |            | 0.03985    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157399 ave 157399 max 157399 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314798 ave 314798 max 314798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314798
Ave neighs/atom = 78.6995
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 = 293.17924948526, Press = 1.75971415294642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17491.336   -17491.336   -17644.854   -17644.854    296.99107    296.99107    44078.557    44078.557    1705.1318    1705.1318 
   30000   -17494.302   -17494.302   -17646.004   -17646.004    293.47809    293.47809    44108.964    44108.964    193.28529    193.28529 
Loop time of 105.284 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.821 ns/day, 29.246 hours/ns, 9.498 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.9      | 104.9      | 104.9      |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082539   | 0.082539   | 0.082539   |   0.0 |  0.08
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28306    | 0.28306    | 0.28306    |   0.0 |  0.27
Other   |            | 0.02007    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157407 ave 157407 max 157407 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314814 ave 314814 max 314814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314814
Ave neighs/atom = 78.7035
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 = 293.20395227592, Press = 3.48583825170491
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17494.302   -17494.302   -17646.004   -17646.004    293.47809    293.47809    44108.964    44108.964    193.28529    193.28529 
   31000   -17491.361   -17491.361   -17644.876   -17644.876    296.98356    296.98356    44147.346    44147.346   -1195.3468   -1195.3468 
Loop time of 97.1793 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.889 ns/day, 26.994 hours/ns, 10.290 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.836     | 96.836     | 96.836     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080476   | 0.080476   | 0.080476   |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22331    | 0.22331    | 0.22331    |   0.0 |  0.23
Other   |            | 0.03997    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157351 ave 157351 max 157351 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314702 ave 314702 max 314702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314702
Ave neighs/atom = 78.6755
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 = 293.152191684334, Press = 0.645851264489344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17491.361   -17491.361   -17644.876   -17644.876    296.98356    296.98356    44147.346    44147.346   -1195.3468   -1195.3468 
   32000   -17496.227   -17496.227   -17647.409   -17647.409    292.47125    292.47125    44137.689    44137.689   -1162.9364   -1162.9364 
Loop time of 99.4289 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.869 ns/day, 27.619 hours/ns, 10.057 timesteps/s
67.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.105     | 99.105     | 99.105     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040491   | 0.040491   | 0.040491   |   0.0 |  0.04
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26373    | 0.26373    | 0.26373    |   0.0 |  0.27
Other   |            | 0.02003    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157329 ave 157329 max 157329 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314658 ave 314658 max 314658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314658
Ave neighs/atom = 78.6645
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 = 293.20917548642, Press = -0.705762078949851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17496.227   -17496.227   -17647.409   -17647.409    292.47125    292.47125    44137.689    44137.689   -1162.9364   -1162.9364 
   33000   -17488.091   -17488.091   -17642.258   -17642.258    298.24717    298.24717     44150.27     44150.27     -1094.29     -1094.29 
Loop time of 96.2604 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.898 ns/day, 26.739 hours/ns, 10.388 timesteps/s
69.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.017     | 96.017     | 96.017     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040391   | 0.040391   | 0.040391   |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.18324    | 0.18324    | 0.18324    |   0.0 |  0.19
Other   |            | 0.01997    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157265 ave 157265 max 157265 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314530 ave 314530 max 314530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314530
Ave neighs/atom = 78.6325
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 = 293.242584369637, Press = -0.996209204684341
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17488.091   -17488.091   -17642.258   -17642.258    298.24717    298.24717     44150.27     44150.27     -1094.29     -1094.29 
   34000   -17495.038   -17495.038    -17645.05    -17645.05    290.20925    290.20925    44102.078    44102.078    511.62263    511.62263 
Loop time of 96.5758 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.895 ns/day, 26.827 hours/ns, 10.355 timesteps/s
69.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.272     | 96.272     | 96.272     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060506   | 0.060506   | 0.060506   |   0.0 |  0.06
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.20318    | 0.20318    | 0.20318    |   0.0 |  0.21
Other   |            | 0.04021    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157293 ave 157293 max 157293 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314586 ave 314586 max 314586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314586
Ave neighs/atom = 78.6465
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 = 293.265594947909, Press = -1.75423636985561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17495.038   -17495.038    -17645.05    -17645.05    290.20925    290.20925    44102.078    44102.078    511.62263    511.62263 
   35000   -17494.363   -17494.363    -17644.47    -17644.47    290.39407    290.39407    44040.376    44040.376    3229.0665    3229.0665 
Loop time of 94.4232 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.915 ns/day, 26.229 hours/ns, 10.591 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.099     | 94.099     | 94.099     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060425   | 0.060425   | 0.060425   |   0.0 |  0.06
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24349    | 0.24349    | 0.24349    |   0.0 |  0.26
Other   |            | 0.02012    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157328 ave 157328 max 157328 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314656 ave 314656 max 314656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314656
Ave neighs/atom = 78.664
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 = 293.281324797987, Press = -0.958694617985319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17494.363   -17494.363    -17644.47    -17644.47    290.39407    290.39407    44040.376    44040.376    3229.0665    3229.0665 
   36000   -17488.824   -17488.824   -17640.555   -17640.555    293.53276    293.53276    44090.209    44090.209    1510.8914    1510.8914 
Loop time of 95.0181 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.909 ns/day, 26.394 hours/ns, 10.524 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.775     | 94.775     | 94.775     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040013   | 0.040013   | 0.040013   |   0.0 |  0.04
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.18279    | 0.18279    | 0.18279    |   0.0 |  0.19
Other   |            | 0.02006    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157531 ave 157531 max 157531 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315062 ave 315062 max 315062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315062
Ave neighs/atom = 78.7655
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 = 293.309203193859, Press = 0.64932732618065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17488.824   -17488.824   -17640.555   -17640.555    293.53276    293.53276    44090.209    44090.209    1510.8914    1510.8914 
   37000   -17497.414   -17497.414   -17647.612   -17647.612    290.56746    290.56746    44106.032    44106.032    29.876293    29.876293 
Loop time of 87.2348 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.232 hours/ns, 11.463 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.951     | 86.951     | 86.951     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040253   | 0.040253   | 0.040253   |   0.0 |  0.05
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.22307    | 0.22307    | 0.22307    |   0.0 |  0.26
Other   |            | 0.02007    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157477 ave 157477 max 157477 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314954 ave 314954 max 314954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314954
Ave neighs/atom = 78.7385
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 = 293.326507606988, Press = 0.681275748878884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17497.414   -17497.414   -17647.612   -17647.612    290.56746    290.56746    44106.032    44106.032    29.876293    29.876293 
   38000   -17492.176   -17492.176   -17645.256   -17645.256    296.14262    296.14262    44138.401    44138.401   -931.83874   -931.83874 
Loop time of 87.2932 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.248 hours/ns, 11.456 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.007     | 87.007     | 87.007     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081055   | 0.081055   | 0.081055   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.1847     | 0.1847     | 0.1847     |   0.0 |  0.21
Other   |            | 0.02021    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157369 ave 157369 max 157369 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314738 ave 314738 max 314738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314738
Ave neighs/atom = 78.6845
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
44113.982251815

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0