# 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 = 0.000745058 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-XXXXXXDO4TKs/lmp_control safezone 2.0 mincap 100
pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXDO4TKs/ffield.reax.AuO Au
Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXDO4TKs/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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 100               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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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   -341860.11   -14824.458   -345831.35   -14996.667       333.15       333.15    72266.011    72266.011    2511.9844    2545.2681 
    1000   -337529.27   -14636.654    -341745.7   -14819.496    353.71948    353.71948    73116.467    73116.467    323.53504    327.82188 
Loop time of 632.909 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.137 ns/day, 175.808 hours/ns, 1.580 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    | 535.17     | 535.17     | 535.17     |   0.0 | 84.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17692    | 0.17692    | 0.17692    |   0.0 |  0.03
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 97.53      | 97.53      | 97.53      |   0.0 | 15.41
Other   |            | 0.03106    |            |       |  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:    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   -337529.27   -14636.654    -341745.7   -14819.496    353.71948    353.71948    73116.467    73116.467    323.53504    327.82188 
    2000   -337959.23   -14655.299   -341960.37   -14828.805    335.65871    335.65871    73022.119    73022.119    1219.1947     1235.349 
Loop time of 643.378 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 178.716 hours/ns, 1.554 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    | 545.03     | 545.03     | 545.03     |   0.0 | 84.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12612    | 0.12612    | 0.12612    |   0.0 |  0.02
Output  | 0.00010896 | 0.00010896 | 0.00010896 |   0.0 |  0.00
Modify  | 98.158     | 98.158     | 98.158     |   0.0 | 15.26
Other   |            | 0.06162    |            |       |  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:    984096 ave 984096 max 984096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 984096
Ave neighs/atom = 246.024
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   -337959.23   -14655.299   -341960.37   -14828.805    335.65871    335.65871    73022.119    73022.119    1219.1947     1235.349 
    3000   -337670.85   -14642.794   -341693.57   -14817.235    337.46909    337.46909     73199.11     73199.11    -1196.104   -1211.9524 
Loop time of 643.644 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 178.790 hours/ns, 1.554 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    | 544.48     | 544.48     | 544.48     |   0.0 | 84.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14081    | 0.14081    | 0.14081    |   0.0 |  0.02
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 98.944     | 98.944     | 98.944     |   0.0 | 15.37
Other   |            | 0.07364    |            |       |  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:    984138 ave 984138 max 984138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 984138
Ave neighs/atom = 246.035
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   -337670.85   -14642.794   -341693.57   -14817.235    337.46909    337.46909     73199.11     73199.11    -1196.104   -1211.9524 
    4000   -337963.68   -14655.492   -341881.73   -14825.395    328.68763    328.68763    73059.623    73059.623    656.76622    665.46837 
Loop time of 638.493 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.135 ns/day, 177.359 hours/ns, 1.566 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 539.47     | 539.47     | 539.47     |   0.0 | 84.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17648    | 0.17648    | 0.17648    |   0.0 |  0.03
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 98.821     | 98.821     | 98.821     |   0.0 | 15.48
Other   |            | 0.03055    |            |       |  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:    983849 ave 983849 max 983849 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983849
Ave neighs/atom = 245.962
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   -337963.68   -14655.492   -341881.73   -14825.395    328.68763    328.68763    73059.623    73059.623    656.76622    665.46837 
    5000   -337717.37   -14644.811   -341730.39   -14818.832     336.6557     336.6557    73150.776    73150.776   -517.60051   -524.45872 
Loop time of 641.159 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.135 ns/day, 178.100 hours/ns, 1.560 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    | 542.13     | 542.13     | 542.13     |   0.0 | 84.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12107    | 0.12107    | 0.12107    |   0.0 |  0.02
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 98.88      | 98.88      | 98.88      |   0.0 | 15.42
Other   |            | 0.0306     |            |       |  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:    984116 ave 984116 max 984116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 984116
Ave neighs/atom = 246.029
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 = 338.286580756071, Press = 350.880029050774
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   -337717.37   -14644.811   -341730.39   -14818.832     336.6557     336.6557    73150.776    73150.776   -517.60051   -524.45872 
    6000   -337863.75   -14651.159   -341886.73   -14825.612    337.49083    337.49083    73101.675    73101.675    2.5503345    2.5841264 
Loop time of 648.86 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.239 hours/ns, 1.541 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 548.61     | 548.61     | 548.61     |   0.0 | 84.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22174    | 0.22174    | 0.22174    |   0.0 |  0.03
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 99.941     | 99.941     | 99.941     |   0.0 | 15.40
Other   |            | 0.09041    |            |       |  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:    983791 ave 983791 max 983791 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983791
Ave neighs/atom = 245.948
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 = 333.521951131582, Press = 18.4467372291965
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   -337863.75   -14651.159   -341886.73   -14825.612    337.49083    337.49083    73101.675    73101.675    2.5503348    2.5841267 
    7000   -337803.87   -14648.562   -341693.31   -14817.224    326.28796    326.28796    73069.746    73069.746    1005.0346    1018.3513 
Loop time of 648.763 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.212 hours/ns, 1.541 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 548.29     | 548.29     | 548.29     |   0.0 | 84.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14972    | 0.14972    | 0.14972    |   0.0 |  0.02
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 100.28     | 100.28     | 100.28     |   0.0 | 15.46
Other   |            | 0.04365    |            |       |  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:    983862 ave 983862 max 983862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983862
Ave neighs/atom = 245.965
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 = 333.303741350607, Press = 47.5685843493715
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   -337803.87   -14648.562   -341693.31   -14817.224    326.28796    326.28796    73069.746    73069.746    1005.0346    1018.3513 
    8000   -337847.61   -14650.459   -341829.31   -14823.122     334.0275     334.0275    73184.183    73184.183   -1433.5327    -1452.527 
Loop time of 641.98 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.135 ns/day, 178.328 hours/ns, 1.558 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    | 542.78     | 542.78     | 542.78     |   0.0 | 84.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15033    | 0.15033    | 0.15033    |   0.0 |  0.02
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 99.009     | 99.009     | 99.009     |   0.0 | 15.42
Other   |            | 0.0435     |            |       |  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:    984414 ave 984414 max 984414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 984414
Ave neighs/atom = 246.103
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 = 333.335688910421, Press = 7.97230160580071
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   -337847.61   -14650.459   -341829.31   -14823.122     334.0275     334.0275    73184.183    73184.183   -1433.5327    -1452.527 
    9000   -337681.66   -14643.263   -341732.72   -14818.933    339.84695    339.84695    73086.049    73086.049    798.95562    809.54178 
Loop time of 632.41 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.137 ns/day, 175.670 hours/ns, 1.581 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 534.56     | 534.56     | 534.56     |   0.0 | 84.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14113    | 0.14113    | 0.14113    |   0.0 |  0.02
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 97.668     | 97.668     | 97.668     |   0.0 | 15.44
Other   |            | 0.04377    |            |       |  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:    983604 ave 983604 max 983604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983604
Ave neighs/atom = 245.901
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.517665045365, Press = 4.79895022350232
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   -337681.66   -14643.263   -341732.72   -14818.933    339.84695    339.84695    73086.049    73086.049    798.95562    809.54178 
   10000   -337868.49   -14651.364   -341832.06   -14823.241     332.5073     332.5073    73157.842    73157.842   -887.33924   -899.09648 
Loop time of 645.814 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 179.393 hours/ns, 1.548 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    | 546.42     | 546.42     | 546.42     |   0.0 | 84.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11458    | 0.11458    | 0.11458    |   0.0 |  0.02
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 99.246     | 99.246     | 99.246     |   0.0 | 15.37
Other   |            | 0.03038    |            |       |  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:    984217 ave 984217 max 984217 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 984217
Ave neighs/atom = 246.054
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 = 333.594981086299, Press = 10.6058285157347
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   -337868.49   -14651.364   -341832.06   -14823.241     332.5073     332.5073    73157.842    73157.842   -887.33924   -899.09648 
   11000   -337763.11   -14646.795   -341847.13   -14823.894    342.61119    342.61119    73154.272    73154.272   -799.28023   -809.87069 
Loop time of 635.152 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.136 ns/day, 176.431 hours/ns, 1.574 timesteps/s
59.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 537.04     | 537.04     | 537.04     |   0.0 | 84.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15082    | 0.15082    | 0.15082    |   0.0 |  0.02
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 97.907     | 97.907     | 97.907     |   0.0 | 15.41
Other   |            | 0.05686    |            |       |  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:    983649 ave 983649 max 983649 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983649
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 = 333.294628431322, Press = 1.09564069694231
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   -337763.11   -14646.795   -341847.13   -14823.894    342.61119    342.61119    73154.272    73154.272   -799.28023   -809.87069 
   12000    -337660.5   -14642.345   -341841.68   -14823.658    350.76255    350.76255    73073.508    73073.508    701.59019    710.88626 
Loop time of 637.373 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.136 ns/day, 177.048 hours/ns, 1.569 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 538.66     | 538.66     | 538.66     |   0.0 | 84.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1419     | 0.1419     | 0.1419     |   0.0 |  0.02
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 98.527     | 98.527     | 98.527     |   0.0 | 15.46
Other   |            | 0.04663    |            |       |  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:    983468 ave 983468 max 983468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983468
Ave neighs/atom = 245.867
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 = 333.137576168652, Press = 3.82950714254469
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    -337660.5   -14642.345   -341841.68   -14823.658    350.76255    350.76255    73073.508    73073.508    701.59019    710.88626 
   13000   -337966.19   -14655.601   -341910.97   -14826.663     330.9307     330.9307    73158.122    73158.122   -1164.7515   -1180.1845 
Loop time of 650.598 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.722 hours/ns, 1.537 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 549.32     | 549.32     | 549.32     |   0.0 | 84.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18164    | 0.18164    | 0.18164    |   0.0 |  0.03
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 101.05     | 101.05     | 101.05     |   0.0 | 15.53
Other   |            | 0.04356    |            |       |  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:    983983 ave 983983 max 983983 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983983
Ave neighs/atom = 245.996
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 = 333.09839944202, Press = 5.98950161681594
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   -337966.19   -14655.601   -341910.97   -14826.663     330.9307     330.9307    73158.122    73158.122   -1164.7515   -1180.1845 
   14000   -337791.97   -14648.046   -341803.98   -14822.023    336.57026    336.57026    73181.936    73181.936   -1262.3077   -1279.0333 
Loop time of 664.123 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.130 ns/day, 184.479 hours/ns, 1.506 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 560.94     | 560.94     | 560.94     |   0.0 | 84.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15766    | 0.15766    | 0.15766    |   0.0 |  0.02
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 102.98     | 102.98     | 102.98     |   0.0 | 15.51
Other   |            | 0.04289    |            |       |  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:    983666 ave 983666 max 983666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983666
Ave neighs/atom = 245.917
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 = 332.930837090504, Press = 1.90793203664405
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   -337791.97   -14648.046   -341803.98   -14822.023    336.57026    336.57026    73181.936    73181.936   -1262.3077   -1279.0333 
   15000   -337879.41   -14651.838   -341885.73   -14825.568    336.09283    336.09283      73045.1      73045.1    1049.1402    1063.0413 
Loop time of 644.552 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 179.042 hours/ns, 1.551 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    | 544.6      | 544.6      | 544.6      |   0.0 | 84.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15428    | 0.15428    | 0.15428    |   0.0 |  0.02
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 99.764     | 99.764     | 99.764     |   0.0 | 15.48
Other   |            | 0.03028    |            |       |  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:    983709 ave 983709 max 983709 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983709
Ave neighs/atom = 245.927
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 = 332.823168823567, Press = 3.15130466192974
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   -337879.41   -14651.838   -341885.73   -14825.568    336.09283    336.09283      73045.1      73045.1    1049.1402    1063.0413 
   16000   -337814.11   -14649.006   -341836.18    -14823.42    337.41507    337.41507    73151.026    73151.026   -768.75656   -778.94258 
Loop time of 638.476 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.135 ns/day, 177.355 hours/ns, 1.566 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    | 539.5      | 539.5      | 539.5      |   0.0 | 84.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11739    | 0.11739    | 0.11739    |   0.0 |  0.02
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 98.833     | 98.833     | 98.833     |   0.0 | 15.48
Other   |            | 0.03068    |            |       |  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:    984081 ave 984081 max 984081 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 984081
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 = 332.860149647814, Press = 2.31077525380995
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   -337814.11   -14649.006   -341836.18    -14823.42    337.41507    337.41507    73151.026    73151.026   -768.75656   -778.94258 
   17000   -337835.12   -14649.917   -341807.34   -14822.169    333.23315    333.23315    73124.176    73124.176   -249.56989   -252.87669 
Loop time of 629.928 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.137 ns/day, 174.980 hours/ns, 1.587 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 533.03     | 533.03     | 533.03     |   0.0 | 84.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13758    | 0.13758    | 0.13758    |   0.0 |  0.02
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 96.705     | 96.705     | 96.705     |   0.0 | 15.35
Other   |            | 0.05939    |            |       |  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:    983916 ave 983916 max 983916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983916
Ave neighs/atom = 245.979
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 = 332.954442753909, Press = 0.741570577887809
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   -337835.12   -14649.917   -341807.34   -14822.169    333.23315    333.23315    73124.176    73124.176   -249.56989   -252.87669 
   18000    -337747.3   -14646.109   -341715.41   -14818.183    332.88781    332.88781    73072.635    73072.635    983.23782    996.26572 
Loop time of 616.976 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.140 ns/day, 171.382 hours/ns, 1.621 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    | 521.48     | 521.48     | 521.48     |   0.0 | 84.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16635    | 0.16635    | 0.16635    |   0.0 |  0.03
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 95.297     | 95.297     | 95.297     |   0.0 | 15.45
Other   |            | 0.03008    |            |       |  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:    984175 ave 984175 max 984175 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 984175
Ave neighs/atom = 246.044
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 = 333.153904451801, Press = 3.93300707063958
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    -337747.3   -14646.109   -341715.41   -14818.183    332.88781    332.88781    73072.635    73072.635    983.23782    996.26572 
   19000   -337820.55   -14649.285   -341751.32    -14819.74    329.75561    329.75561    73166.419    73166.419   -855.62848   -866.96556 
Loop time of 599.544 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.144 ns/day, 166.540 hours/ns, 1.668 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 506.11     | 506.11     | 506.11     |   0.0 | 84.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.154      | 0.154      | 0.154      |   0.0 |  0.03
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 93.223     | 93.223     | 93.223     |   0.0 | 15.55
Other   |            | 0.05951    |            |       |  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:    984452 ave 984452 max 984452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 984452
Ave neighs/atom = 246.113
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 = 333.134467536217, Press = 1.96166699298769
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   -337820.55   -14649.285   -341751.32    -14819.74    329.75561    329.75561    73166.419    73166.419   -855.62848   -866.96555 
   20000   -337773.32   -14647.237   -341759.38   -14820.089    334.39353    334.39353    73113.281    73113.281    151.07613    153.07789 
Loop time of 615.779 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.140 ns/day, 171.050 hours/ns, 1.624 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 519.67     | 519.67     | 519.67     |   0.0 | 84.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11394    | 0.11394    | 0.11394    |   0.0 |  0.02
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 95.939     | 95.939     | 95.939     |   0.0 | 15.58
Other   |            | 0.05623    |            |       |  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:    983844 ave 983844 max 983844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983844
Ave neighs/atom = 245.961
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
73112.0316184066

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0