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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.080054295063022*${_u_distance}
variable latticeconst_converted equal 4.080054295063022*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08005429506302
Lattice spacing in x,y,z = 4.08005 4.08005 4.08005
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8005 40.8005 40.8005)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000527143 secs

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

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

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

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67920.0234880943 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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    -15558.15    -15558.15   -15720.021   -15720.021       313.15       313.15    67920.023    67920.023    2557.6827    2557.6827 
    1000   -15373.223   -15373.223   -15539.161   -15539.161    321.01884    321.01884    69222.128    69222.128   -3234.5628   -3234.5628 
Loop time of 22.4849 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.843 ns/day, 6.246 hours/ns, 44.474 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.009     | 22.009     | 22.009     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073115   | 0.073115   | 0.073115   |   0.0 |  0.33
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.36148    | 0.36148    | 0.36148    |   0.0 |  1.61
Other   |            | 0.04162    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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   -15373.223   -15373.223   -15539.161   -15539.161    321.01884    321.01884    69222.128    69222.128   -3234.5628   -3234.5628 
    2000    -15398.34    -15398.34   -15556.499   -15556.499    305.97038    305.97038    68970.782    68970.782    232.96382    232.96382 
Loop time of 23.1364 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.734 ns/day, 6.427 hours/ns, 43.222 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.617     | 22.617     | 22.617     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074753   | 0.074753   | 0.074753   |   0.0 |  0.32
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.3538     | 0.3538     | 0.3538     |   0.0 |  1.53
Other   |            | 0.09119    |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8160 ave 8160 max 8160 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:  564662 ave 564662 max 564662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564662
Ave neighs/atom = 141.166
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    -15398.34    -15398.34   -15556.499   -15556.499    305.97038    305.97038    68970.782    68970.782    232.96382    232.96382 
    3000   -15385.531   -15385.531    -15551.79    -15551.79    321.63892    321.63892    69012.968    69012.968   -83.856709   -83.856709 
Loop time of 24.0604 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.591 ns/day, 6.683 hours/ns, 41.562 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    | 23.588     | 23.588     | 23.588     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1128     | 0.1128     | 0.1128     |   0.0 |  0.47
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.31857    | 0.31857    | 0.31857    |   0.0 |  1.32
Other   |            | 0.04074    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8146 ave 8146 max 8146 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  565132 ave 565132 max 565132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565132
Ave neighs/atom = 141.283
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   -15385.531   -15385.531    -15551.79    -15551.79    321.63892    321.63892    69012.968    69012.968   -83.856709   -83.856709 
    4000   -15396.133   -15396.133   -15552.154   -15552.154     301.8329     301.8329    69036.354    69036.354   -803.32273   -803.32273 
Loop time of 22.1341 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.903 ns/day, 6.148 hours/ns, 45.179 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.74      | 21.74      | 21.74      |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13317    | 0.13317    | 0.13317    |   0.0 |  0.60
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.24028    | 0.24028    | 0.24028    |   0.0 |  1.09
Other   |            | 0.02096    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8169 ave 8169 max 8169 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564660 ave 564660 max 564660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564660
Ave neighs/atom = 141.165
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   -15396.133   -15396.133   -15552.154   -15552.154     301.8329     301.8329    69036.354    69036.354   -803.32273   -803.32273 
    5000   -15391.747   -15391.747   -15553.027   -15553.027    312.00706    312.00706    69023.177    69023.177   -497.68278   -497.68278 
Loop time of 20.0567 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.308 ns/day, 5.571 hours/ns, 49.859 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.649     | 19.649     | 19.649     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075741   | 0.075741   | 0.075741   |   0.0 |  0.38
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3114     | 0.3114     | 0.3114     |   0.0 |  1.55
Other   |            | 0.02088    |            |       |  0.10

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:  564336 ave 564336 max 564336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564336
Ave neighs/atom = 141.084
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 = 307.326271617096, Press = 92.7518981885546
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   -15391.747   -15391.747   -15553.027   -15553.027    312.00706    312.00706    69023.177    69023.177   -497.68278   -497.68278 
    6000   -15392.741   -15392.741   -15556.667   -15556.667    317.12587    317.12587    69027.513    69027.513   -1063.2261   -1063.2261 
Loop time of 22.7501 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.798 ns/day, 6.319 hours/ns, 43.956 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.241     | 22.241     | 22.241     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17263    | 0.17263    | 0.17263    |   0.0 |  0.76
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29574    | 0.29574    | 0.29574    |   0.0 |  1.30
Other   |            | 0.04089    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8144 ave 8144 max 8144 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:  564832 ave 564832 max 564832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564832
Ave neighs/atom = 141.208
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.284990641091, Press = -17.8864313973306
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   -15392.741   -15392.741   -15556.667   -15556.667    317.12587    317.12587    69027.513    69027.513   -1063.2261   -1063.2261 
    7000   -15386.883   -15386.883   -15551.832   -15551.832    319.10568    319.10568    68960.858    68960.858    1120.0133    1120.0133 
Loop time of 20.3252 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.251 ns/day, 5.646 hours/ns, 49.200 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.908     | 19.908     | 19.908     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072949   | 0.072949   | 0.072949   |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28322    | 0.28322    | 0.28322    |   0.0 |  1.39
Other   |            | 0.0611     |            |       |  0.30

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:  564278 ave 564278 max 564278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564278
Ave neighs/atom = 141.07
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 = 312.970143681605, Press = 1.06944486720921
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   -15386.883   -15386.883   -15551.832   -15551.832    319.10568    319.10568    68960.858    68960.858    1120.0133    1120.0133 
    8000   -15392.187   -15392.187   -15552.174   -15552.174     309.5058     309.5058    68982.476    68982.476    456.66587    456.66587 
Loop time of 19.1936 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.501 ns/day, 5.332 hours/ns, 52.101 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.794     | 18.794     | 18.794     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073326   | 0.073326   | 0.073326   |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3054     | 0.3054     | 0.3054     |   0.0 |  1.59
Other   |            | 0.0212     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8170 ave 8170 max 8170 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564956 ave 564956 max 564956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564956
Ave neighs/atom = 141.239
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 = 313.097283457681, Press = -1.0537264375105
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   -15392.187   -15392.187   -15552.174   -15552.174     309.5058     309.5058    68982.476    68982.476    456.66587    456.66587 
    9000   -15385.488   -15385.488   -15548.379   -15548.379    315.12404    315.12404    69056.292    69056.292   -653.11317   -653.11317 
Loop time of 18.1635 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.757 ns/day, 5.045 hours/ns, 55.055 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.746     | 17.746     | 17.746     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11284    | 0.11284    | 0.11284    |   0.0 |  0.62
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28445    | 0.28445    | 0.28445    |   0.0 |  1.57
Other   |            | 0.0207     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8161 ave 8161 max 8161 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  565052 ave 565052 max 565052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565052
Ave neighs/atom = 141.263
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 = 313.431494562453, Press = 4.7209111533428
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   -15385.488   -15385.488   -15548.379   -15548.379    315.12404    315.12404    69056.292    69056.292   -653.11317   -653.11317 
   10000   -15390.759   -15390.759   -15554.066   -15554.066    315.92795    315.92795    69049.186    69049.186   -1249.5258   -1249.5258 
Loop time of 20.6948 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.175 ns/day, 5.749 hours/ns, 48.321 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.297     | 20.297     | 20.297     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092803   | 0.092803   | 0.092803   |   0.0 |  0.45
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.2643     | 0.2643     | 0.2643     |   0.0 |  1.28
Other   |            | 0.04117    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8165 ave 8165 max 8165 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:  564838 ave 564838 max 564838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564838
Ave neighs/atom = 141.209
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 = 313.396427151445, Press = 2.73289293937798
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   -15390.759   -15390.759   -15554.066   -15554.066    315.92795    315.92795    69049.186    69049.186   -1249.5258   -1249.5258 
   11000   -15389.836   -15389.836   -15551.667   -15551.667    313.07439    313.07439     68998.01     68998.01    218.52501    218.52501 
Loop time of 17.4355 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.955 ns/day, 4.843 hours/ns, 57.354 timesteps/s
68.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.115     | 17.115     | 17.115     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067073   | 0.067073   | 0.067073   |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.18262    | 0.18262    | 0.18262    |   0.0 |  1.05
Other   |            | 0.07098    |            |       |  0.41

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:  564314 ave 564314 max 564314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564314
Ave neighs/atom = 141.078
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 = 313.337747277036, Press = 4.22776525309608
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   -15389.836   -15389.836   -15551.667   -15551.667    313.07439    313.07439     68998.01     68998.01    218.52501    218.52501 
   12000   -15389.615   -15389.615   -15552.466   -15552.466    315.04464    315.04464    68968.321    68968.321    935.89234    935.89234 
Loop time of 27.5173 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.140 ns/day, 7.644 hours/ns, 36.341 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.965     | 26.965     | 26.965     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10818    | 0.10818    | 0.10818    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40286    | 0.40286    | 0.40286    |   0.0 |  1.46
Other   |            | 0.04094    |            |       |  0.15

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:  564696 ave 564696 max 564696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564696
Ave neighs/atom = 141.174
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 = 313.234080192801, Press = 2.699375578336
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   -15389.615   -15389.615   -15552.466   -15552.466    315.04464    315.04464    68968.321    68968.321    935.89234    935.89234 
   13000   -15391.578   -15391.578   -15553.052   -15553.052    312.38257    312.38257    68983.913    68983.913    345.94188    345.94188 
Loop time of 26.0896 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.312 ns/day, 7.247 hours/ns, 38.329 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.684     | 25.684     | 25.684     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15233    | 0.15233    | 0.15233    |   0.0 |  0.58
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.23235    | 0.23235    | 0.23235    |   0.0 |  0.89
Other   |            | 0.02046    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8173 ave 8173 max 8173 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  565240 ave 565240 max 565240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565240
Ave neighs/atom = 141.31
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 = 313.439053248993, Press = -3.14965808918314
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   -15391.578   -15391.578   -15553.052   -15553.052    312.38257    312.38257    68983.913    68983.913    345.94188    345.94188 
   14000   -15387.346   -15387.346   -15550.376   -15550.376    315.39089    315.39089     68992.06     68992.06    574.55559    574.55559 
Loop time of 25.7315 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.358 ns/day, 7.148 hours/ns, 38.863 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.217     | 25.217     | 25.217     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091791   | 0.091791   | 0.091791   |   0.0 |  0.36
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40212    | 0.40212    | 0.40212    |   0.0 |  1.56
Other   |            | 0.02057    |            |       |  0.08

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:  564688 ave 564688 max 564688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564688
Ave neighs/atom = 141.172
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 = 313.374883404648, Press = 0.932714045891861
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   -15387.346   -15387.346   -15550.376   -15550.376    315.39089    315.39089     68992.06     68992.06    574.55559    574.55559 
   15000   -15390.624   -15390.624   -15552.872   -15552.872    313.87956    313.87956    68911.663    68911.663    2083.0699    2083.0699 
Loop time of 25.6676 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.366 ns/day, 7.130 hours/ns, 38.960 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    | 25.23      | 25.23      | 25.23      |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072661   | 0.072661   | 0.072661   |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30366    | 0.30366    | 0.30366    |   0.0 |  1.18
Other   |            | 0.06126    |            |       |  0.24

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:  564924 ave 564924 max 564924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564924
Ave neighs/atom = 141.231
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 = 313.311241926847, Press = 0.571819755852359
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   -15390.624   -15390.624   -15552.872   -15552.872    313.87956    313.87956    68911.663    68911.663    2083.0699    2083.0699 
   16000   -15389.236   -15389.236   -15552.143   -15552.143    315.15372    315.15372    68975.703    68975.703    661.77922    661.77922 
Loop time of 25.2788 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.418 ns/day, 7.022 hours/ns, 39.559 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.794     | 24.794     | 24.794     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17228    | 0.17228    | 0.17228    |   0.0 |  0.68
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.29156    | 0.29156    | 0.29156    |   0.0 |  1.15
Other   |            | 0.02053    |            |       |  0.08

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:  565308 ave 565308 max 565308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565308
Ave neighs/atom = 141.327
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 = 313.326710302263, Press = -1.93573554724532
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   -15389.236   -15389.236   -15552.143   -15552.143    315.15372    315.15372    68975.703    68975.703    661.77922    661.77922 
   17000   -15394.871   -15394.871   -15555.043   -15555.043    309.86379    309.86379    69008.462    69008.462   -470.03178   -470.03178 
Loop time of 25.4398 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.396 ns/day, 7.067 hours/ns, 39.308 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.995     | 24.995     | 24.995     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082206   | 0.082206   | 0.082206   |   0.0 |  0.32
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34207    | 0.34207    | 0.34207    |   0.0 |  1.34
Other   |            | 0.0208     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8165 ave 8165 max 8165 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:  565034 ave 565034 max 565034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565034
Ave neighs/atom = 141.258
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 = 313.309563218138, Press = 0.504337312430076
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   -15394.871   -15394.871   -15555.043   -15555.043    309.86379    309.86379    69008.462    69008.462   -470.03178   -470.03178 
   18000   -15392.912   -15392.912   -15551.966   -15551.966    307.70111    307.70111    69020.102    69020.102   -363.31694   -363.31694 
Loop time of 23.1631 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.730 ns/day, 6.434 hours/ns, 43.172 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.729     | 22.729     | 22.729     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071758   | 0.071758   | 0.071758   |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34192    | 0.34192    | 0.34192    |   0.0 |  1.48
Other   |            | 0.02071    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8159 ave 8159 max 8159 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:  564584 ave 564584 max 564584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564584
Ave neighs/atom = 141.146
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 = 313.204272204808, Press = -0.20722569536383
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   -15392.912   -15392.912   -15551.966   -15551.966    307.70111    307.70111    69020.102    69020.102   -363.31694   -363.31694 
   19000   -15391.358   -15391.358   -15549.971   -15549.971    306.84836    306.84836    69014.977    69014.977    40.683094    40.683094 
Loop time of 23.907 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.614 ns/day, 6.641 hours/ns, 41.829 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    | 23.511     | 23.511     | 23.511     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072092   | 0.072092   | 0.072092   |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28326    | 0.28326    | 0.28326    |   0.0 |  1.18
Other   |            | 0.04058    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8167 ave 8167 max 8167 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564520 ave 564520 max 564520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564520
Ave neighs/atom = 141.13
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 = 313.247139642324, Press = -0.641118327386546
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   -15391.358   -15391.358   -15549.971   -15549.971    306.84836    306.84836    69014.977    69014.977    40.683094    40.683094 
   20000   -15389.797   -15389.797   -15552.208   -15552.208    314.19499    314.19499    68983.207    68983.207    569.95127    569.95127 
Loop time of 23.8341 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.625 ns/day, 6.621 hours/ns, 41.957 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    | 23.439     | 23.439     | 23.439     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071949   | 0.071949   | 0.071949   |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24261    | 0.24261    | 0.24261    |   0.0 |  1.02
Other   |            | 0.08098    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8153 ave 8153 max 8153 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:  564926 ave 564926 max 564926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564926
Ave neighs/atom = 141.232
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
69003.1144643712

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0