# 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 4.165284737944603*${_u_distance}
variable latticeconst_converted equal 4.165284737944603*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.1652847379446
Lattice spacing in x,y,z = 4.16528 4.16528 4.16528
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (41.6528 41.6528 41.6528)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000782013 secs

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

kim_interactions Au
#=== BEGIN kim_interactions ==================================
pair_style reax/c /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJB8gJv/lmp_control safezone 2.0 mincap 100
pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJB8gJv/ffield.reax.AuO Au
Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJB8gJv/ffield.reax.AuO with DATE: 2011-02-18
fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
#=== END kim_interactions ====================================


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 72266.011377637    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 72266.011377637/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 72266.011377637/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 72266.011377637/(1*1*${_u_distance})
variable      V0_metal equal 72266.011377637/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 72266.011377637*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 72266.011377637 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1000
timestep ${timestep_converted}
timestep 1

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1000
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*0.986923266716013
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1000

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

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               iso 0 0 1000

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/23.0605480120695
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/23.0605480120695
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/0.986923266716013
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 7 7 7
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: half/ghost/bin/3d/newtoff
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off, ghost
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 618.4 | 618.4 | 618.4 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -342813.74    -14865.81   -345831.35   -14996.667       253.15       253.15    72266.011    72266.011    1908.7661    1934.0573 
    1000   -339559.03   -14724.673    -342765.1   -14863.702    268.95984    268.95984     72855.95     72855.95    1503.9517    1523.8791 
Loop time of 634.18 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.136 ns/day, 176.161 hours/ns, 1.577 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 535.22     | 535.22     | 535.22     |   0.0 | 84.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19595    | 0.19595    | 0.19595    |   0.0 |  0.03
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 98.654     | 98.654     | 98.654     |   0.0 | 15.56
Other   |            | 0.1099     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    977312 ave 977312 max 977312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 977312
Ave neighs/atom = 244.328
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) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -339559.03   -14724.673    -342765.1   -14863.702    268.95984    268.95984     72855.95     72855.95    1503.9517    1523.8791 
    2000   -339863.58    -14737.88   -342938.96   -14871.241    257.99595    257.99595    72884.702    72884.702    308.13903    312.22188 
Loop time of 650.5 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.694 hours/ns, 1.537 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    | 550.12     | 550.12     | 550.12     |   0.0 | 84.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15177    | 0.15177    | 0.15177    |   0.0 |  0.02
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 100.19     | 100.19     | 100.19     |   0.0 | 15.40
Other   |            | 0.03819    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    984110 ave 984110 max 984110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 984110
Ave neighs/atom = 246.028
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) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -339863.58    -14737.88   -342938.96   -14871.241    257.99595    257.99595    72884.702    72884.702    308.13903    312.22188 
    3000   -339660.67   -14729.081      -342672   -14859.664    252.62255    252.62255    72919.763    72919.763    438.00782    443.81142 
Loop time of 645.282 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 179.245 hours/ns, 1.550 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 545.5      | 545.5      | 545.5      |   0.0 | 84.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1023     | 0.1023     | 0.1023     |   0.0 |  0.02
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 99.582     | 99.582     | 99.582     |   0.0 | 15.43
Other   |            | 0.09409    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    983683 ave 983683 max 983683 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983683
Ave neighs/atom = 245.921
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) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -339660.67   -14729.081      -342672   -14859.664    252.62255    252.62255    72919.763    72919.763    438.00782    443.81142 
    4000   -339874.65    -14738.36   -342886.06   -14868.947    252.62943    252.62943    72933.917    72933.917   -515.48773   -522.31794 
Loop time of 624.819 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.138 ns/day, 173.561 hours/ns, 1.600 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 528.56     | 528.56     | 528.56     |   0.0 | 84.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14284    | 0.14284    | 0.14284    |   0.0 |  0.02
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 96.061     | 96.061     | 96.061     |   0.0 | 15.37
Other   |            | 0.05707    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    983952 ave 983952 max 983952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983952
Ave neighs/atom = 245.988
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -339874.65    -14738.36   -342886.06   -14868.947    252.62943    252.62943    72933.917    72933.917   -515.48773   -522.31794 
    5000    -339707.3   -14731.103   -342630.98   -14857.885    245.26958    245.26958    72923.305    72923.305    431.70238    437.42243 
Loop time of 659.568 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.131 ns/day, 183.213 hours/ns, 1.516 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 557.6      | 557.6      | 557.6      |   0.0 | 84.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20669    | 0.20669    | 0.20669    |   0.0 |  0.03
Output  | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 |   0.0 |  0.00
Modify  | 101.73     | 101.73     | 101.73     |   0.0 | 15.42
Other   |            | 0.03085    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    983638 ave 983638 max 983638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983638
Ave neighs/atom = 245.91
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 255.967327791839, Press = -373.657471663851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -339707.3   -14731.103   -342630.98   -14857.885    245.26958    245.26958    72923.305    72923.305    431.70238    437.42243 
    6000   -339803.33   -14735.267   -342763.02   -14863.611    248.29066    248.29066    72896.003    72896.003    595.32842    603.21653 
Loop time of 637.481 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.136 ns/day, 177.078 hours/ns, 1.569 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 539.44     | 539.44     | 539.44     |   0.0 | 84.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12893    | 0.12893    | 0.12893    |   0.0 |  0.02
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 97.865     | 97.865     | 97.865     |   0.0 | 15.35
Other   |            | 0.04406    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    983936 ave 983936 max 983936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983936
Ave neighs/atom = 245.984
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.393062461971, Press = 17.4141202811003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -339803.33   -14735.267   -342763.02   -14863.611    248.29066    248.29066    72896.003    72896.003    595.32842    603.21653 
    7000   -339754.72   -14733.159   -342750.03   -14863.048    251.27833    251.27833    73017.031    73017.031   -1635.7849    -1657.459 
Loop time of 646.887 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 179.691 hours/ns, 1.546 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 547.35     | 547.35     | 547.35     |   0.0 | 84.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1344     | 0.1344     | 0.1344     |   0.0 |  0.02
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 99.373     | 99.373     | 99.373     |   0.0 | 15.36
Other   |            | 0.03145    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    983874 ave 983874 max 983874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983874
Ave neighs/atom = 245.969
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.111131935743, Press = -16.3451992514019
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -339754.72   -14733.159   -342750.03   -14863.048    251.27833    251.27833    73017.031    73017.031   -1635.7849    -1657.459 
    8000   -339818.82   -14735.939   -342788.66   -14864.723    249.14214    249.14214    72879.755    72879.755    806.60502    817.29253 
Loop time of 652.771 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.132 ns/day, 181.325 hours/ns, 1.532 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 551.07     | 551.07     | 551.07     |   0.0 | 84.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13091    | 0.13091    | 0.13091    |   0.0 |  0.02
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 101.54     | 101.54     | 101.54     |   0.0 | 15.55
Other   |            | 0.03062    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    983538 ave 983538 max 983538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983538
Ave neighs/atom = 245.885
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.160346219929, Press = -15.5966163559007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -339818.82   -14735.939   -342788.66   -14864.723    249.14214    249.14214    72879.755    72879.755    806.60502    817.29254 
    9000   -339696.19   -14730.621   -342772.26   -14864.012    258.05441    258.05441    72947.415    72947.415   -350.40254   -355.04537 
Loop time of 640.301 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.135 ns/day, 177.861 hours/ns, 1.562 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    | 541.19     | 541.19     | 541.19     |   0.0 | 84.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14944    | 0.14944    | 0.14944    |   0.0 |  0.02
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 98.891     | 98.891     | 98.891     |   0.0 | 15.44
Other   |            | 0.06894    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    984011 ave 984011 max 984011 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 984011
Ave neighs/atom = 246.003
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.330432466365, Press = -4.25525039445113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -339696.19   -14730.621   -342772.26   -14864.012    258.05441    258.05441    72947.415    72947.415   -350.40254   -355.04537 
   10000   -339784.91   -14734.468   -342908.16   -14869.905    262.01269    262.01269      72862.9      72862.9    866.35537    877.83457 
Loop time of 620.722 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.139 ns/day, 172.423 hours/ns, 1.611 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 524.06     | 524.06     | 524.06     |   0.0 | 84.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090242   | 0.090242   | 0.090242   |   0.0 |  0.01
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 96.529     | 96.529     | 96.529     |   0.0 | 15.55
Other   |            | 0.04505    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    983557 ave 983557 max 983557 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983557
Ave neighs/atom = 245.889
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.309601616306, Press = 3.84087263615293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -339784.91   -14734.468   -342908.16   -14869.905    262.01269    262.01269      72862.9      72862.9    866.35537    877.83458 
   11000   -339768.58    -14733.76   -342795.28    -14865.01    253.91257    253.91257    72814.659    72814.659    2003.5078    2030.0543 
Loop time of 646.286 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 179.524 hours/ns, 1.547 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 546.45     | 546.45     | 546.45     |   0.0 | 84.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11572    | 0.11572    | 0.11572    |   0.0 |  0.02
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 99.666     | 99.666     | 99.666     |   0.0 | 15.42
Other   |            | 0.05672    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    983813 ave 983813 max 983813 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983813
Ave neighs/atom = 245.953
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.285465951278, Press = -0.773146251315005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -339768.58    -14733.76   -342795.28    -14865.01    253.91257    253.91257    72814.659    72814.659    2003.5078    2030.0543 
   12000   -339804.73   -14735.328   -342742.58   -14862.725    246.45875    246.45875    72958.781    72958.781   -538.80371   -545.94286 
Loop time of 635.301 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.136 ns/day, 176.472 hours/ns, 1.574 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 537.62     | 537.62     | 537.62     |   0.0 | 84.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14379    | 0.14379    | 0.14379    |   0.0 |  0.02
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 97.469     | 97.469     | 97.469     |   0.0 | 15.34
Other   |            | 0.06707    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    984000 ave 984000 max 984000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 984000
Ave neighs/atom = 246
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.312740999285, Press = 5.10254997226792
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -339804.73   -14735.328   -342742.58   -14862.725    246.45875    246.45875    72958.781    72958.781   -538.80371   -545.94286 
   13000   -339743.64   -14732.679   -342698.21   -14860.801    247.86054    247.86054    72993.808    72993.808   -1037.3467   -1051.0916 
Loop time of 657.795 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.131 ns/day, 182.721 hours/ns, 1.520 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 557.41     | 557.41     | 557.41     |   0.0 | 84.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16913    | 0.16913    | 0.16913    |   0.0 |  0.03
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 100.15     | 100.15     | 100.15     |   0.0 | 15.23
Other   |            | 0.05763    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    983751 ave 983751 max 983751 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983751
Ave neighs/atom = 245.938
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.42600331511, Press = -0.887754490199507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -339743.64   -14732.679   -342698.21   -14860.801    247.86054    247.86054    72993.808    72993.808   -1037.3467   -1051.0916 
   14000   -339769.24   -14733.789   -342731.25   -14862.233     248.4855     248.4855    72949.131    72949.131   -345.70768   -350.28831 
Loop time of 663.012 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.130 ns/day, 184.170 hours/ns, 1.508 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 560.06     | 560.06     | 560.06     |   0.0 | 84.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15526    | 0.15526    | 0.15526    |   0.0 |  0.02
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 102.76     | 102.76     | 102.76     |   0.0 | 15.50
Other   |            | 0.03359    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    983652 ave 983652 max 983652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983652
Ave neighs/atom = 245.913
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.375283026854, Press = -0.687300302436309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -339769.24   -14733.789   -342731.25   -14862.233     248.4855     248.4855    72949.131    72949.131   -345.70768   -350.28831 
   15000    -339879.2   -14738.557   -342877.68   -14868.584    251.54494    251.54494    72986.156    72986.156   -1457.1187   -1476.4256 
Loop time of 656.981 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.132 ns/day, 182.495 hours/ns, 1.522 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    | 555.91     | 555.91     | 555.91     |   0.0 | 84.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16903    | 0.16903    | 0.16903    |   0.0 |  0.03
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 100.85     | 100.85     | 100.85     |   0.0 | 15.35
Other   |            | 0.05764    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    983650 ave 983650 max 983650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983650
Ave neighs/atom = 245.912
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.33506580793, Press = -3.54074342753446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -339879.2   -14738.557   -342877.68   -14868.584    251.54494    251.54494    72986.156    72986.156   -1457.1187   -1476.4256 
   16000   -339837.19   -14736.735    -342825.6   -14866.325    250.70042    250.70042    72893.872    72893.872    459.29329    465.37893 
Loop time of 646.468 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 179.574 hours/ns, 1.547 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 547.15     | 547.15     | 547.15     |   0.0 | 84.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22964    | 0.22964    | 0.22964    |   0.0 |  0.04
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 99.053     | 99.053     | 99.053     |   0.0 | 15.32
Other   |            | 0.03719    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    983507 ave 983507 max 983507 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983507
Ave neighs/atom = 245.877
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.303122214731, Press = 0.262732983998536
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -339837.19   -14736.735    -342825.6   -14866.325    250.70042    250.70042    72893.872    72893.872     459.2933    465.37893 
   17000   -339707.22   -14731.099   -342732.76   -14862.299    253.81468    253.81468    72963.363    72963.363    -510.8673   -517.63629 
Loop time of 641.268 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.135 ns/day, 178.130 hours/ns, 1.559 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    | 542.63     | 542.63     | 542.63     |   0.0 | 84.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13201    | 0.13201    | 0.13201    |   0.0 |  0.02
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 98.457     | 98.457     | 98.457     |   0.0 | 15.35
Other   |            | 0.04632    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    983808 ave 983808 max 983808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983808
Ave neighs/atom = 245.952
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.253101368206, Press = -0.654959717300679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -339707.22   -14731.099   -342732.76   -14862.299    253.81468    253.81468    72963.363    72963.363    -510.8673   -517.63629 
   18000   -339888.67   -14738.968   -342883.75   -14868.846    251.25922    251.25922    72825.162    72825.162    1598.5067    1619.6869 
Loop time of 583.228 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.148 ns/day, 162.008 hours/ns, 1.715 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 492.18     | 492.18     | 492.18     |   0.0 | 84.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11203    | 0.11203    | 0.11203    |   0.0 |  0.02
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 90.891     | 90.891     | 90.891     |   0.0 | 15.58
Other   |            | 0.04022    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    983698 ave 983698 max 983698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983698
Ave neighs/atom = 245.924
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.20995805084, Press = -0.301042660002505
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -339888.67   -14738.968   -342883.75   -14868.846    251.25922    251.25922    72825.162    72825.162    1598.5067    1619.6869 
   19000   -339714.34   -14731.408   -342739.01    -14862.57    253.74138    253.74138    72990.709    72990.709   -1026.0532   -1039.6484 
Loop time of 597.219 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.145 ns/day, 165.894 hours/ns, 1.674 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    | 504.33     | 504.33     | 504.33     |   0.0 | 84.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14634    | 0.14634    | 0.14634    |   0.0 |  0.02
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 92.685     | 92.685     | 92.685     |   0.0 | 15.52
Other   |            | 0.05649    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    984082 ave 984082 max 984082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 984082
Ave neighs/atom = 246.02
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.160201773664, Press = 0.354602284304881
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -339714.34   -14731.408   -342739.01    -14862.57    253.74138    253.74138    72990.709    72990.709   -1026.0532   -1039.6484 
   20000   -339880.67   -14738.621   -342779.84   -14864.341    243.21319    243.21319    72910.973    72910.973    227.16746    230.17742 
Loop time of 607.849 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.142 ns/day, 168.847 hours/ns, 1.645 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    | 513.27     | 513.27     | 513.27     |   0.0 | 84.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12246    | 0.12246    | 0.12246    |   0.0 |  0.02
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 94.404     | 94.404     | 94.404     |   0.0 | 15.53
Other   |            | 0.05614    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    983700 ave 983700 max 983700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983700
Ave neighs/atom = 245.925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.083547321772, Press = -0.209692473004723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -339880.67   -14738.621   -342779.84   -14864.341    243.21319    243.21319    72910.973    72910.973    227.16746    230.17742 
   21000   -339834.76    -14736.63   -342857.35   -14867.702    253.56764    253.56764    72957.629    72957.629    -830.2108   -841.21109 
Loop time of 573.01 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.151 ns/day, 159.170 hours/ns, 1.745 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 482.61     | 482.61     | 482.61     |   0.0 | 84.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16839    | 0.16839    | 0.16839    |   0.0 |  0.03
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 90.199     | 90.199     | 90.199     |   0.0 | 15.74
Other   |            | 0.03032    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    983688 ave 983688 max 983688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983688
Ave neighs/atom = 245.922
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.09785125191, Press = -0.20447526695669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -339834.76    -14736.63   -342857.35   -14867.702    253.56764    253.56764    72957.629    72957.629    -830.2108   -841.21109 
   22000   -339777.01   -14734.126   -342840.79   -14866.984    257.02319    257.02319    72885.236    72885.236    590.42972    598.25291 
Loop time of 557.785 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.155 ns/day, 154.940 hours/ns, 1.793 timesteps/s
67.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 470.66     | 470.66     | 470.66     |   0.0 | 84.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13421    | 0.13421    | 0.13421    |   0.0 |  0.02
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 86.961     | 86.961     | 86.961     |   0.0 | 15.59
Other   |            | 0.03033    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    983748 ave 983748 max 983748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983748
Ave neighs/atom = 245.937
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.070619491548, Press = -3.36880643494127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -339777.01   -14734.126   -342840.79   -14866.984    257.02319    257.02319    72885.236    72885.236    590.42972    598.25291 
   23000   -339803.13   -14735.258   -342819.91   -14866.078    253.08003    253.08003    72873.753    72873.753    839.63694    850.76213 
Loop time of 567.666 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.152 ns/day, 157.685 hours/ns, 1.762 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    | 479.93     | 479.93     | 479.93     |   0.0 | 84.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12258    | 0.12258    | 0.12258    |   0.0 |  0.02
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 87.549     | 87.549     | 87.549     |   0.0 | 15.42
Other   |            | 0.06931    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    983762 ave 983762 max 983762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983762
Ave neighs/atom = 245.94
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.021291371775, Press = 0.392083247254799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -339803.13   -14735.258   -342819.91   -14866.078    253.08003    253.08003    72873.753    72873.753    839.63694    850.76213 
   24000   -339749.44    -14732.93   -342788.83    -14864.73     254.9766     254.9766    72989.634    72989.634   -1191.7776   -1207.5686 
Loop time of 567.515 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.152 ns/day, 157.643 hours/ns, 1.762 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    | 479.68     | 479.68     | 479.68     |   0.0 | 84.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11788    | 0.11788    | 0.11788    |   0.0 |  0.02
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 87.649     | 87.649     | 87.649     |   0.0 | 15.44
Other   |            | 0.06931    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    983937 ave 983937 max 983937 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983937
Ave neighs/atom = 245.984
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.993385746794, Press = -0.937333932393991
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -339749.44    -14732.93   -342788.83    -14864.73     254.9766     254.9766    72989.634    72989.634   -1191.7776   -1207.5686 
   25000   -339710.13   -14731.225      -342745    -14862.83    254.59759    254.59759    72998.354    72998.354   -1230.1068   -1246.4057 
Loop time of 570.931 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.151 ns/day, 158.592 hours/ns, 1.752 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 483.28     | 483.28     | 483.28     |   0.0 | 84.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18852    | 0.18852    | 0.18852    |   0.0 |  0.03
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 87.418     | 87.418     | 87.418     |   0.0 | 15.31
Other   |            | 0.04834    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    983563 ave 983563 max 983563 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983563
Ave neighs/atom = 245.891
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
72923.8016066234

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0