# 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 = 0.000804186 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-XXXXXXRIOTIv/lmp_control safezone 2.0 mincap 100
pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXRIOTIv/ffield.reax.AuO Au
Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXRIOTIv/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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*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 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 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   -342098.52   -14834.796   -345831.35   -14996.667       313.15       313.15    72266.011    72266.011    2361.1798    2392.4654 
    1000   -338039.41   -14658.776   -341987.27   -14829.971    331.18921    331.18921    73138.631    73138.631   -944.64468   -957.16123 
Loop time of 634.858 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.136 ns/day, 176.349 hours/ns, 1.575 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    | 535.58     | 535.58     | 535.58     |   0.0 | 84.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11756    | 0.11756    | 0.11756    |   0.0 |  0.02
Output  | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 |   0.0 |  0.00
Modify  | 99.129     | 99.129     | 99.129     |   0.0 | 15.61
Other   |            | 0.02981    |            |       |  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   -338039.41   -14658.776   -341987.27   -14829.971    331.18921    331.18921    73138.631    73138.631   -944.64468   -957.16123 
    2000   -338436.43   -14675.993   -342209.11   -14839.591    316.49281    316.49281    72978.945    72978.945    1142.2539    1157.3887 
Loop time of 646.223 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 179.506 hours/ns, 1.547 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 545.86     | 545.86     | 545.86     |   0.0 | 84.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10418    | 0.10418    | 0.10418    |   0.0 |  0.02
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 100.17     | 100.17     | 100.17     |   0.0 | 15.50
Other   |            | 0.09716    |            |       |  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:    983708 ave 983708 max 983708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983708
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 = 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   -338436.43   -14675.993   -342209.11   -14839.591    316.49281    316.49281    72978.945    72978.945    1142.2539    1157.3887 
    3000   -338170.94    -14664.48   -341926.53   -14827.338    315.05988    315.05988    73124.282    73124.282   -673.33042   -682.25205 
Loop time of 644.51 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 179.031 hours/ns, 1.552 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 543.94     | 543.94     | 543.94     |   0.0 | 84.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15542    | 0.15542    | 0.15542    |   0.0 |  0.02
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 100.38     | 100.38     | 100.38     |   0.0 | 15.58
Other   |            | 0.03012    |            |       |  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:    984084 ave 984084 max 984084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 984084
Ave neighs/atom = 246.021
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   -338170.94    -14664.48   -341926.53   -14827.338    315.05988    315.05988    73124.282    73124.282   -673.33042   -682.25205 
    4000   -338443.32   -14676.291   -342145.85   -14836.848    310.60772    310.60772    73031.078    73031.078     276.4095    280.07193 
Loop time of 642.279 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.135 ns/day, 178.411 hours/ns, 1.557 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    | 542.48     | 542.48     | 542.48     |   0.0 | 84.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13735    | 0.13735    | 0.13735    |   0.0 |  0.02
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 99.621     | 99.621     | 99.621     |   0.0 | 15.51
Other   |            | 0.04341    |            |       |  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:    983898 ave 983898 max 983898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983898
Ave neighs/atom = 245.975
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   -338443.32   -14676.291   -342145.85   -14836.848    310.60772    310.60772    73031.078    73031.078     276.4095    280.07193 
    5000   -338217.92   -14666.517   -341949.32   -14828.326    313.03055    313.03055     73085.42     73085.42   -121.22235   -122.82854 
Loop time of 650.145 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.596 hours/ns, 1.538 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    | 549.37     | 549.37     | 549.37     |   0.0 | 84.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21026    | 0.21026    | 0.21026    |   0.0 |  0.03
Output  | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 |   0.0 |  0.00
Modify  | 100.52     | 100.52     | 100.52     |   0.0 | 15.46
Other   |            | 0.04836    |            |       |  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:    984010 ave 984010 max 984010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 984010
Ave neighs/atom = 246.002
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 = 317.686732358159, Press = 1.79420057358243
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   -338217.92   -14666.517   -341949.32   -14828.326    313.03055    313.03055     73085.42     73085.42   -121.22235   -122.82854 
    6000    -338349.4   -14672.219   -342096.57   -14834.711    314.35297    314.35297    73032.224    73032.224    492.41017     498.9346 
Loop time of 624.939 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.138 ns/day, 173.594 hours/ns, 1.600 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 527.79     | 527.79     | 527.79     |   0.0 | 84.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1885     | 0.1885     | 0.1885     |   0.0 |  0.03
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 96.914     | 96.914     | 96.914     |   0.0 | 15.51
Other   |            | 0.04293    |            |       |  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:    983877 ave 983877 max 983877 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983877
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 = 313.486717823448, Press = 6.28066804198585
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    -338349.4   -14672.219   -342096.57   -14834.711    314.35297    314.35297    73032.224    73032.224    492.41017     498.9346 
    7000   -338298.09   -14669.994   -341932.26   -14827.586    304.87334    304.87334    73157.032    73157.032   -1430.7239    -1449.681 
Loop time of 649.028 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.286 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    | 549.08     | 549.08     | 549.08     |   0.0 | 84.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22435    | 0.22435    | 0.22435    |   0.0 |  0.03
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 99.698     | 99.698     | 99.698     |   0.0 | 15.36
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:    984025 ave 984025 max 984025 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 984025
Ave neighs/atom = 246.006
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.233986468321, Press = 26.4651102987233
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   -338298.09   -14669.994   -341932.26   -14827.586    304.87334    304.87334    73157.032    73157.032   -1430.7239    -1449.681 
    8000   -338335.38    -14671.61    -342108.2   -14835.216    316.50521    316.50521    73042.001    73042.001    229.45728    232.49759 
Loop time of 633.785 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.136 ns/day, 176.051 hours/ns, 1.578 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    | 535.91     | 535.91     | 535.91     |   0.0 | 84.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15624    | 0.15624    | 0.15624    |   0.0 |  0.02
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 97.66      | 97.66      | 97.66      |   0.0 | 15.41
Other   |            | 0.05646    |            |       |  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:    983714 ave 983714 max 983714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983714
Ave neighs/atom = 245.929
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.282122186456, Press = -1.64458558889623
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   -338335.38    -14671.61    -342108.2   -14835.216    316.50521    316.50521    73042.001    73042.001    229.45728    232.49759 
    9000   -338247.91   -14667.818   -342035.18   -14832.049    317.71699    317.71699    73044.158    73044.158    527.36812    534.35574 
Loop time of 646.181 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 179.495 hours/ns, 1.548 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    | 545.86     | 545.86     | 545.86     |   0.0 | 84.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16665    | 0.16665    | 0.16665    |   0.0 |  0.03
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 100.12     | 100.12     | 100.12     |   0.0 | 15.49
Other   |            | 0.02982    |            |       |  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:    984054 ave 984054 max 984054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 984054
Ave neighs/atom = 246.013
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.592972242864, Press = 7.23707258352524
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   -338247.91   -14667.818   -342035.18   -14832.049    317.71699    317.71699    73044.158    73044.158    527.36812    534.35575 
   10000    -338353.8    -14672.41   -342060.13   -14833.131    310.92632    310.92632    73155.519    73155.519   -1658.3806   -1680.3542 
Loop time of 632.769 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.137 ns/day, 175.769 hours/ns, 1.580 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    | 533.56     | 533.56     | 533.56     |   0.0 | 84.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18172    | 0.18172    | 0.18172    |   0.0 |  0.03
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 98.981     | 98.981     | 98.981     |   0.0 | 15.64
Other   |            | 0.04375    |            |       |  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:    983991 ave 983991 max 983991 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983991
Ave neighs/atom = 245.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.281102298356, Press = -4.75490896984697
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    -338353.8    -14672.41   -342060.13   -14833.131    310.92632    310.92632    73155.519    73155.519   -1658.3806   -1680.3542 
   11000    -338326.5   -14671.226   -342140.56   -14836.619    319.96429    319.96429    73048.131    73048.131    130.48427    132.21318 
Loop time of 648.37 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.103 hours/ns, 1.542 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    | 548.65     | 548.65     | 548.65     |   0.0 | 84.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11654    | 0.11654    | 0.11654    |   0.0 |  0.02
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 99.561     | 99.561     | 99.561     |   0.0 | 15.36
Other   |            | 0.04483    |            |       |  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:    983620 ave 983620 max 983620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983620
Ave neighs/atom = 245.905
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.129475901625, Press = 2.802051925044
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    -338326.5   -14671.226   -342140.56   -14836.619    319.96429    319.96429    73048.131    73048.131    130.48427    132.21318 
   12000   -338344.52   -14672.007    -342097.2   -14834.738    314.81485    314.81485    73067.449    73067.449   -141.28179   -143.15377 
Loop time of 641.544 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.135 ns/day, 178.207 hours/ns, 1.559 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 540.69     | 540.69     | 540.69     |   0.0 | 84.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13352    | 0.13352    | 0.13352    |   0.0 |  0.02
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 100.65     | 100.65     | 100.65     |   0.0 | 15.69
Other   |            | 0.06897    |            |       |  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:    983579 ave 983579 max 983579 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983579
Ave neighs/atom = 245.895
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.382930249058, Press = -0.348754154474136
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   -338344.52   -14672.007    -342097.2   -14834.738    314.81485    314.81485    73067.449    73067.449   -141.28179   -143.15377 
   13000   -338243.54   -14667.628    -342005.7   -14830.771    315.61064    315.61064    73115.147    73115.147   -793.95238   -804.47225 
Loop time of 646.345 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 179.540 hours/ns, 1.547 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    | 545.72     | 545.72     | 545.72     |   0.0 | 84.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13488    | 0.13488    | 0.13488    |   0.0 |  0.02
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 100.45     | 100.45     | 100.45     |   0.0 | 15.54
Other   |            | 0.04397    |            |       |  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:    983910 ave 983910 max 983910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983910
Ave neighs/atom = 245.977
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.349532197987, Press = -1.79022405480738
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   -338243.54   -14667.628    -342005.7   -14830.771    315.61064    315.61064    73115.147    73115.147   -793.95238   -804.47225 
   14000   -338353.36    -14672.39   -342089.92   -14834.423    313.46246    313.46246    73085.649    73085.649   -514.46226   -521.27889 
Loop time of 637.105 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.136 ns/day, 176.974 hours/ns, 1.570 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    | 538.38     | 538.38     | 538.38     |   0.0 | 84.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10241    | 0.10241    | 0.10241    |   0.0 |  0.02
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 98.58      | 98.58      | 98.58      |   0.0 | 15.47
Other   |            | 0.04688    |            |       |  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:    983984 ave 983984 max 983984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983984
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 = 313.21634993268, Press = -1.32916288820885
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   -338353.36    -14672.39   -342089.92   -14834.423    313.46246    313.46246    73085.649    73085.649   -514.46226   -521.27889 
   15000   -338248.44   -14667.841   -341952.59   -14828.468    310.74433    310.74433     73089.61     73089.61   -103.92284   -105.29982 
Loop time of 644.89 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 179.136 hours/ns, 1.551 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    | 544.63     | 544.63     | 544.63     |   0.0 | 84.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15651    | 0.15651    | 0.15651    |   0.0 |  0.02
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 100.07     | 100.07     | 100.07     |   0.0 | 15.52
Other   |            | 0.03795    |            |       |  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:    983814 ave 983814 max 983814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983814
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 = 313.186058753394, Press = 4.5165619677511
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   -338248.44   -14667.841   -341952.59   -14828.468    310.74433    310.74433     73089.61     73089.61   -103.92284   -105.29982 
   16000   -338458.26   -14676.939   -342168.64   -14837.837    311.26713    311.26713    72969.957    72969.957     1361.752    1379.7952 
Loop time of 633.657 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.136 ns/day, 176.016 hours/ns, 1.578 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 536.07     | 536.07     | 536.07     |   0.0 | 84.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15225    | 0.15225    | 0.15225    |   0.0 |  0.02
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 97.369     | 97.369     | 97.369     |   0.0 | 15.37
Other   |            | 0.06837    |            |       |  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:    983732 ave 983732 max 983732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 983732
Ave neighs/atom = 245.933
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.014972064369, Press = -2.45575842183619
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   -338458.26   -14676.939   -342168.64   -14837.837    311.26713    311.26713    72969.957    72969.957     1361.752    1379.7952 
   17000   -338337.37   -14671.697   -342082.14   -14834.085    314.15153    314.15153    73079.964    73079.964   -331.34765   -335.73801 
Loop time of 627.144 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.138 ns/day, 174.207 hours/ns, 1.595 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 529.94     | 529.94     | 529.94     |   0.0 | 84.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16564    | 0.16564    | 0.16564    |   0.0 |  0.03
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 97.005     | 97.005     | 97.005     |   0.0 | 15.47
Other   |            | 0.03029    |            |       |  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:    984376 ave 984376 max 984376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 984376
Ave neighs/atom = 246.094
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
73064.5135867459

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0