# 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 5.5721513450145785*${_u_distance}
variable latticeconst_converted equal 5.5721513450145785*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.57215134501458
Lattice spacing in x,y,z = 5.57215 5.57215 5.57215
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.7215 55.7215 55.7215)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00361586 secs

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

kim_interactions Ca
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ca__MO_562200212426_004
pair_coeff * * Ca 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 173009.006140434    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173009.006140434/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173009.006140434/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 173009.006140434/(1*1*${_u_distance})
variable      V0_metal equal 173009.006140434/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 173009.006140434*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 173009.006140434 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 16.0067
  ghost atom cutoff = 16.0067
  binsize = 8.00335, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 16.0067
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7166.9442   -7166.9442    -7328.815    -7328.815       313.15       313.15    173009.01    173009.01    999.34896    999.34896 
    1000   -6988.8281   -6988.8281   -7153.0324   -7153.0324    317.66434    317.66434    177271.78    177271.78   -389.15684   -389.15684 
Loop time of 129.681 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.666 ns/day, 36.022 hours/ns, 7.711 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.5      | 127.5      | 127.5      |   0.0 | 98.31
Neigh   | 1.307      | 1.307      | 1.307      |   0.0 |  1.01
Comm    | 0.20701    | 0.20701    | 0.20701    |   0.0 |  0.16
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.54438    | 0.54438    | 0.54438    |   0.0 |  0.42
Other   |            | 0.1275     |            |       |  0.10

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51584e+06 ave 1.51584e+06 max 1.51584e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1515842
Ave neighs/atom = 378.961
Neighbor list builds = 8
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -6988.8281   -6988.8281   -7153.0324   -7153.0324    317.66434    317.66434    177271.78    177271.78   -389.15684   -389.15684 
    2000   -7009.7455   -7009.7455   -7164.8821   -7164.8821    300.12223    300.12223    176345.42    176345.42    195.16724    195.16724 
Loop time of 136.83 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.631 ns/day, 38.008 hours/ns, 7.308 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.74     | 134.74     | 134.74     |   0.0 | 98.47
Neigh   | 0.99662    | 0.99662    | 0.99662    |   0.0 |  0.73
Comm    | 0.28717    | 0.28717    | 0.28717    |   0.0 |  0.21
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.757      | 0.757      | 0.757      |   0.0 |  0.55
Other   |            | 0.05284    |            |       |  0.04

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51717e+06 ave 1.51717e+06 max 1.51717e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1517166
Ave neighs/atom = 379.291
Neighbor list builds = 8
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7009.7455   -7009.7455   -7164.8821   -7164.8821    300.12223    300.12223    176345.42    176345.42    195.16724    195.16724 
    3000   -6990.9975   -6990.9975    -7156.645    -7156.645    320.45632    320.45632    176906.61    176906.61   -103.51445   -103.51445 
Loop time of 125.551 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.688 ns/day, 34.875 hours/ns, 7.965 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.66     | 123.66     | 123.66     |   0.0 | 98.49
Neigh   | 0.98138    | 0.98138    | 0.98138    |   0.0 |  0.78
Comm    | 0.26022    | 0.26022    | 0.26022    |   0.0 |  0.21
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.59467    | 0.59467    | 0.59467    |   0.0 |  0.47
Other   |            | 0.05979    |            |       |  0.05

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51567e+06 ave 1.51567e+06 max 1.51567e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1515670
Ave neighs/atom = 378.918
Neighbor list builds = 8
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -6990.9975   -6990.9975    -7156.645    -7156.645    320.45632    320.45632    176906.61    176906.61   -103.51445   -103.51445 
    4000   -7003.5044   -7003.5044   -7164.3316   -7164.3316    311.13129    311.13129    176491.44    176491.44    107.57602    107.57602 
Loop time of 125.307 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.690 ns/day, 34.807 hours/ns, 7.980 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.49     | 123.49     | 123.49     |   0.0 | 98.55
Neigh   | 1.0027     | 1.0027     | 1.0027     |   0.0 |  0.80
Comm    | 0.21054    | 0.21054    | 0.21054    |   0.0 |  0.17
Output  | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 |   0.0 |  0.00
Modify  | 0.57088    | 0.57088    | 0.57088    |   0.0 |  0.46
Other   |            | 0.02925    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51727e+06 ave 1.51727e+06 max 1.51727e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1517270
Ave neighs/atom = 379.317
Neighbor list builds = 8
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7003.5044   -7003.5044   -7164.3316   -7164.3316    311.13129    311.13129    176491.44    176491.44    107.57602    107.57602 
    5000    -6999.717    -6999.717   -7159.3493   -7159.3493    308.81953    308.81953     176833.3     176833.3   -124.91153   -124.91153 
Loop time of 119.994 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.720 ns/day, 33.332 hours/ns, 8.334 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.19     | 118.19     | 118.19     |   0.0 | 98.50
Neigh   | 0.93879    | 0.93879    | 0.93879    |   0.0 |  0.78
Comm    | 0.25667    | 0.25667    | 0.25667    |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.50577    | 0.50577    | 0.50577    |   0.0 |  0.42
Other   |            | 0.09794    |            |       |  0.08

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51637e+06 ave 1.51637e+06 max 1.51637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516368
Ave neighs/atom = 379.092
Neighbor list builds = 8
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 = 317.313851639713, Press = -18.0086085746216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -6999.717    -6999.717   -7159.3493   -7159.3493    308.81953    308.81953     176833.3     176833.3   -124.91153   -124.91153 
    6000   -6996.5719   -6996.5719   -7161.7807   -7161.7807     319.6076     319.6076    176408.94    176408.94    247.29137    247.29137 
Loop time of 122.202 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.707 ns/day, 33.945 hours/ns, 8.183 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.28     | 120.28     | 120.28     |   0.0 | 98.43
Neigh   | 1.0661     | 1.0661     | 1.0661     |   0.0 |  0.87
Comm    | 0.2634     | 0.2634     | 0.2634     |   0.0 |  0.22
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.52155    | 0.52155    | 0.52155    |   0.0 |  0.43
Other   |            | 0.07212    |            |       |  0.06

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51816e+06 ave 1.51816e+06 max 1.51816e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518160
Ave neighs/atom = 379.54
Neighbor list builds = 9
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 = 313.709571453249, Press = -11.4913070958018
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -6996.5719   -6996.5719   -7161.7807   -7161.7807     319.6076     319.6076    176408.94    176408.94    247.29137    247.29137 
    7000   -7000.1641   -7000.1641   -7162.3871   -7162.3871    313.83155    313.83155    177098.79    177098.79   -396.50573   -396.50573 
Loop time of 120.228 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.719 ns/day, 33.397 hours/ns, 8.318 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.46     | 118.46     | 118.46     |   0.0 | 98.53
Neigh   | 0.88655    | 0.88655    | 0.88655    |   0.0 |  0.74
Comm    | 0.18918    | 0.18918    | 0.18918    |   0.0 |  0.16
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.61995    | 0.61995    | 0.61995    |   0.0 |  0.52
Other   |            | 0.07036    |            |       |  0.06

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51832e+06 ave 1.51832e+06 max 1.51832e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518324
Ave neighs/atom = 379.581
Neighbor list builds = 8
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 = 313.164381974931, Press = 3.14009568649009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7000.1641   -7000.1641   -7162.3871   -7162.3871    313.83155    313.83155    177098.79    177098.79   -396.50573   -396.50573 
    8000   -6989.2703   -6989.2703   -7155.0889   -7155.0889    320.78736    320.78736    176515.14    176515.14    260.70445    260.70445 
Loop time of 123.912 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.697 ns/day, 34.420 hours/ns, 8.070 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.74     | 121.74     | 121.74     |   0.0 | 98.25
Neigh   | 1.1393     | 1.1393     | 1.1393     |   0.0 |  0.92
Comm    | 0.28365    | 0.28365    | 0.28365    |   0.0 |  0.23
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.66075    | 0.66075    | 0.66075    |   0.0 |  0.53
Other   |            | 0.0877     |            |       |  0.07

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51481e+06 ave 1.51481e+06 max 1.51481e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1514806
Ave neighs/atom = 378.702
Neighbor list builds = 9
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 = 313.706423854426, Press = -3.4801267503166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6989.2703   -6989.2703   -7155.0889   -7155.0889    320.78736    320.78736    176515.14    176515.14    260.70445    260.70445 
    9000   -7001.3089   -7001.3089   -7163.5026   -7163.5026    313.77472    313.77472    176757.78    176757.78   -112.10696   -112.10696 
Loop time of 122.309 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.706 ns/day, 33.975 hours/ns, 8.176 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.24     | 120.24     | 120.24     |   0.0 | 98.31
Neigh   | 1.1092     | 1.1092     | 1.1092     |   0.0 |  0.91
Comm    | 0.20287    | 0.20287    | 0.20287    |   0.0 |  0.17
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.67008    | 0.67008    | 0.67008    |   0.0 |  0.55
Other   |            | 0.08522    |            |       |  0.07

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.5178e+06 ave 1.5178e+06 max 1.5178e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1517796
Ave neighs/atom = 379.449
Neighbor list builds = 8
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 = 314.075126465967, Press = -0.245030590387189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7001.3089   -7001.3089   -7163.5026   -7163.5026    313.77472    313.77472    176757.78    176757.78   -112.10696   -112.10696 
   10000   -6997.3078   -6997.3078   -7159.2007   -7159.2007    313.19289    313.19289    176580.69    176580.69     110.6579     110.6579 
Loop time of 109.93 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.786 ns/day, 30.536 hours/ns, 9.097 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.29     | 108.29     | 108.29     |   0.0 | 98.51
Neigh   | 0.73422    | 0.73422    | 0.73422    |   0.0 |  0.67
Comm    | 0.25582    | 0.25582    | 0.25582    |   0.0 |  0.23
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.58455    | 0.58455    | 0.58455    |   0.0 |  0.53
Other   |            | 0.06005    |            |       |  0.05

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51619e+06 ave 1.51619e+06 max 1.51619e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1516192
Ave neighs/atom = 379.048
Neighbor list builds = 8
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 = 313.682887730597, Press = -1.3241855496034
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -6997.3078   -6997.3078   -7159.2007   -7159.2007    313.19289    313.19289    176580.69    176580.69     110.6579     110.6579 
   11000   -7003.7817   -7003.7817    -7164.767    -7164.767    311.43686    311.43686     176836.3     176836.3   -201.56513   -201.56513 
Loop time of 108.537 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.796 ns/day, 30.149 hours/ns, 9.213 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.78     | 106.78     | 106.78     |   0.0 | 98.38
Neigh   | 0.89382    | 0.89382    | 0.89382    |   0.0 |  0.82
Comm    | 0.15927    | 0.15927    | 0.15927    |   0.0 |  0.15
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.63982    | 0.63982    | 0.63982    |   0.0 |  0.59
Other   |            | 0.06236    |            |       |  0.06

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.5182e+06 ave 1.5182e+06 max 1.5182e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518204
Ave neighs/atom = 379.551
Neighbor list builds = 8
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
176677.977185942

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0