# 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 5.422300741076469*${_u_distance}
variable latticeconst_converted equal 5.422300741076469*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42230074107647
Lattice spacing in x,y,z = 5.4223 5.4223 5.4223
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.223 54.223 54.223)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.0161991 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si
#=== BEGIN kim_interactions ==================================
pair_style meam/c
pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXy2lTVb/library.meam Li Si /tmp/kim-simulator-model-parameter-file-directory-XXXXXXy2lTVb/LiSi.meam Si
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 159422.936553494    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.936553494/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.936553494/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.936553494/(1*1*${_u_distance})
variable      V0_metal equal 159422.936553494/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 159422.936553494*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 159422.936553494 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 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*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 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 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "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: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36685.621   -36685.621   -37030.082   -37030.082       333.15       333.15    159422.94    159422.94     2307.852     2307.852 
    1000   -36309.215   -36309.215   -36679.169   -36679.169    357.80569    357.80569    160862.89    160862.89   -555.28864   -555.28864 
Loop time of 320.745 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.269 ns/day, 89.096 hours/ns, 3.118 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 319.89     | 319.89     | 319.89     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088503   | 0.088503   | 0.088503   |   0.0 |  0.03
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.63681    | 0.63681    | 0.63681    |   0.0 |  0.20
Other   |            | 0.1275     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    280000 ave 280000 max 280000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70
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) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36309.215   -36309.215   -36679.169   -36679.169    357.80569    357.80569    160862.89    160862.89   -555.28864   -555.28864 
    2000   -36346.362   -36346.362   -36688.105   -36688.105    330.52159    330.52159    160741.69    160741.69   -36.777448   -36.777448 
Loop time of 293.165 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.295 ns/day, 81.435 hours/ns, 3.411 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 292.29     | 292.29     | 292.29     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11369    | 0.11369    | 0.11369    |   0.0 |  0.04
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.69726    | 0.69726    | 0.69726    |   0.0 |  0.24
Other   |            | 0.05967    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7606 ave 7606 max 7606 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275282 ave 275282 max 275282 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550564 ave 550564 max 550564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550564
Ave neighs/atom = 68.8205
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) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36346.362   -36346.362   -36688.105   -36688.105    330.52159    330.52159    160741.69    160741.69   -36.777448   -36.777448 
    3000   -36327.315   -36327.315   -36679.667   -36679.667    340.78254    340.78254    160693.87    160693.87    427.06081    427.06081 
Loop time of 256.864 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.336 ns/day, 71.351 hours/ns, 3.893 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.11     | 256.11     | 256.11     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096279   | 0.096279   | 0.096279   |   0.0 |  0.04
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.60977    | 0.60977    | 0.60977    |   0.0 |  0.24
Other   |            | 0.04573    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7749 ave 7749 max 7749 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275578 ave 275578 max 275578 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551156 ave 551156 max 551156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551156
Ave neighs/atom = 68.8945
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) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36327.315   -36327.315   -36679.667   -36679.667    340.78254    340.78254    160693.87    160693.87    427.06081    427.06081 
    4000   -36338.284   -36338.284   -36674.742   -36674.742    325.40897    325.40897    160748.59    160748.59   -71.361953   -71.361953 
Loop time of 266.953 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.324 ns/day, 74.154 hours/ns, 3.746 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 266.23     | 266.23     | 266.23     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12637    | 0.12637    | 0.12637    |   0.0 |  0.05
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.53924    | 0.53924    | 0.53924    |   0.0 |  0.20
Other   |            | 0.05899    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7673 ave 7673 max 7673 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275395 ave 275395 max 275395 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550790 ave 550790 max 550790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550790
Ave neighs/atom = 68.8487
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) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36338.284   -36338.284   -36674.742   -36674.742    325.40897    325.40897    160748.59    160748.59   -71.361953   -71.361953 
    5000   -36335.444   -36335.444    -36680.81    -36680.81    334.02501    334.02501    160788.54    160788.54     -236.659     -236.659 
Loop time of 248.532 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.348 ns/day, 69.037 hours/ns, 4.024 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    | 247.92     | 247.92     | 247.92     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092894   | 0.092894   | 0.092894   |   0.0 |  0.04
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.48625    | 0.48625    | 0.48625    |   0.0 |  0.20
Other   |            | 0.03681    |            |       |  0.01

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7710 ave 7710 max 7710 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275047 ave 275047 max 275047 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550094 ave 550094 max 550094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550094
Ave neighs/atom = 68.7618
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 = 332.760855194043, Press = 177.971373234986
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36335.444   -36335.444    -36680.81    -36680.81    334.02501    334.02501    160788.54    160788.54     -236.659     -236.659 
    6000   -36331.596   -36331.596   -36675.598   -36675.598    332.70543    332.70543    160604.06    160604.06    832.95044    832.95044 
Loop time of 189.182 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.457 ns/day, 52.551 hours/ns, 5.286 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.7      | 188.7      | 188.7      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072122   | 0.072122   | 0.072122   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36381    | 0.36381    | 0.36381    |   0.0 |  0.19
Other   |            | 0.04611    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7722 ave 7722 max 7722 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275417 ave 275417 max 275417 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550834 ave 550834 max 550834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550834
Ave neighs/atom = 68.8542
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 = 332.646835240115, Press = 16.6738750356389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36331.596   -36331.596   -36675.598   -36675.598    332.70543    332.70543    160604.06    160604.06    832.95044    832.95044 
    7000   -36338.716   -36338.716   -36681.233   -36681.233    331.26955    331.26955    160796.41    160796.41   -248.60103   -248.60103 
Loop time of 158.378 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.546 ns/day, 43.994 hours/ns, 6.314 timesteps/s
92.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.9      | 157.9      | 157.9      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097314   | 0.097314   | 0.097314   |   0.0 |  0.06
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.35151    | 0.35151    | 0.35151    |   0.0 |  0.22
Other   |            | 0.03281    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7729 ave 7729 max 7729 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275380 ave 275380 max 275380 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550760 ave 550760 max 550760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550760
Ave neighs/atom = 68.845
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 = 333.000337057086, Press = -11.1431667981663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36338.716   -36338.716   -36681.233   -36681.233    331.26955    331.26955    160796.41    160796.41   -248.60103   -248.60103 
    8000   -36328.849   -36328.849   -36672.218   -36672.218    332.09328    332.09328    160852.28    160852.28   -546.44481   -546.44481 
Loop time of 153.527 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.563 ns/day, 42.646 hours/ns, 6.514 timesteps/s
95.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.11     | 153.11     | 153.11     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055963   | 0.055963   | 0.055963   |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.32702    | 0.32702    | 0.32702    |   0.0 |  0.21
Other   |            | 0.03795    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7687 ave 7687 max 7687 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275389 ave 275389 max 275389 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550778 ave 550778 max 550778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550778
Ave neighs/atom = 68.8473
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 = 333.011863855646, Press = 6.55812318322542
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36328.849   -36328.849   -36672.218   -36672.218    332.09328    332.09328    160852.28    160852.28   -546.44481   -546.44481 
    9000   -36338.096   -36338.096   -36687.768   -36687.768    338.18987    338.18987    160678.78    160678.78    320.60538    320.60538 
Loop time of 143.886 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 39.968 hours/ns, 6.950 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.49     | 143.49     | 143.49     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054444   | 0.054444   | 0.054444   |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30902    | 0.30902    | 0.30902    |   0.0 |  0.21
Other   |            | 0.032      |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7689 ave 7689 max 7689 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274908 ave 274908 max 274908 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549816 ave 549816 max 549816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549816
Ave neighs/atom = 68.727
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 = 333.056395727382, Press = 2.41280432253854
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36338.096   -36338.096   -36687.768   -36687.768    338.18987    338.18987    160678.78    160678.78    320.60538    320.60538 
   10000    -36330.04    -36330.04   -36679.034   -36679.034    337.53381    337.53381       160796       160796   -156.47504   -156.47504 
Loop time of 133.773 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.159 hours/ns, 7.475 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.4      | 133.4      | 133.4      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05141    | 0.05141    | 0.05141    |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.29388    | 0.29388    | 0.29388    |   0.0 |  0.22
Other   |            | 0.02965    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7767 ave 7767 max 7767 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275741 ave 275741 max 275741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551482 ave 551482 max 551482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551482
Ave neighs/atom = 68.9352
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 = 333.099842025291, Press = -0.345899760384584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -36330.04    -36330.04   -36679.034   -36679.034    337.53381    337.53381       160796       160796   -156.47504   -156.47504 
   11000   -36336.661   -36336.661    -36680.45    -36680.45    332.49986    332.49986    160798.89    160798.89   -281.75854   -281.75854 
Loop time of 134.923 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.640 ns/day, 37.479 hours/ns, 7.412 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.55     | 134.55     | 134.55     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050862   | 0.050862   | 0.050862   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29438    | 0.29438    | 0.29438    |   0.0 |  0.22
Other   |            | 0.02995    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7646 ave 7646 max 7646 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275472 ave 275472 max 275472 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550944 ave 550944 max 550944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550944
Ave neighs/atom = 68.868
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 = 333.23934223329, Press = 4.22301177429189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36336.661   -36336.661    -36680.45    -36680.45    332.49986    332.49986    160798.89    160798.89   -281.75854   -281.75854 
   12000   -36337.313   -36337.313   -36680.048   -36680.048    331.48023    331.48023    160622.83    160622.83    721.76683    721.76683 
Loop time of 126.248 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.684 ns/day, 35.069 hours/ns, 7.921 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.89     | 125.89     | 125.89     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048965   | 0.048965   | 0.048965   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28298    | 0.28298    | 0.28298    |   0.0 |  0.22
Other   |            | 0.02833    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7757 ave 7757 max 7757 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275320 ave 275320 max 275320 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550640 ave 550640 max 550640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550640
Ave neighs/atom = 68.83
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 = 333.424000901357, Press = 0.649703797717807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36337.313   -36337.313   -36680.048   -36680.048    331.48023    331.48023    160622.83    160622.83    721.76683    721.76683 
   13000   -36334.088   -36334.088   -36675.032   -36675.032    329.74794    329.74794    160863.86    160863.86   -641.82794   -641.82794 
Loop time of 128.712 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.671 ns/day, 35.753 hours/ns, 7.769 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.35     | 128.35     | 128.35     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049063   | 0.049063   | 0.049063   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28714    | 0.28714    | 0.28714    |   0.0 |  0.22
Other   |            | 0.02892    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7696 ave 7696 max 7696 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275508 ave 275508 max 275508 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551016 ave 551016 max 551016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551016
Ave neighs/atom = 68.877
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.330073173347, Press = -2.03221189445061
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36334.088   -36334.088   -36675.032   -36675.032    329.74794    329.74794    160863.86    160863.86   -641.82794   -641.82794 
   14000   -36340.308   -36340.308   -36682.187   -36682.187     330.6527     330.6527    160840.19    160840.19   -625.07109   -625.07109 
Loop time of 130.231 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.663 ns/day, 36.175 hours/ns, 7.679 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.86     | 129.86     | 129.86     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04991    | 0.04991    | 0.04991    |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.28801    | 0.28801    | 0.28801    |   0.0 |  0.22
Other   |            | 0.02905    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7747 ave 7747 max 7747 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    274977 ave 274977 max 274977 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  549954 ave 549954 max 549954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549954
Ave neighs/atom = 68.7442
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 = 333.161782603645, Press = 4.1904780605301
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36340.308   -36340.308   -36682.187   -36682.187     330.6527     330.6527    160840.19    160840.19   -625.07109   -625.07109 
   15000   -36329.375   -36329.375   -36673.569   -36673.569     332.8923     332.8923    160623.65    160623.65    742.96272    742.96272 
Loop time of 128.466 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.673 ns/day, 35.685 hours/ns, 7.784 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.1      | 128.1      | 128.1      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049335   | 0.049335   | 0.049335   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28645    | 0.28645    | 0.28645    |   0.0 |  0.22
Other   |            | 0.02875    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7703 ave 7703 max 7703 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275307 ave 275307 max 275307 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550614 ave 550614 max 550614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550614
Ave neighs/atom = 68.8268
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 = 333.137131399146, Press = 1.04432585736262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36329.375   -36329.375   -36673.569   -36673.569     332.8923     332.8923    160623.65    160623.65    742.96272    742.96272 
   16000   -36334.667   -36334.667   -36680.907   -36680.907    334.87093    334.87093    160761.43    160761.43    44.170935    44.170935 
Loop time of 129.058 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.669 ns/day, 35.849 hours/ns, 7.748 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.7      | 128.7      | 128.7      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049186   | 0.049186   | 0.049186   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28435    | 0.28435    | 0.28435    |   0.0 |  0.22
Other   |            | 0.02871    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7702 ave 7702 max 7702 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275252 ave 275252 max 275252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  550504 ave 550504 max 550504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 550504
Ave neighs/atom = 68.813
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
160749.383809037

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0