# 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 = 0.00529599 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-XXXXXX2HHgNe/library.meam Li Si /tmp/kim-simulator-model-parameter-file-directory-XXXXXX2HHgNe/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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*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 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 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   -36768.337   -36768.337   -37030.082   -37030.082       253.15       253.15    159422.94    159422.94    1753.6621    1753.6621 
    1000   -36483.605   -36483.605   -36781.953   -36781.953    288.55083    288.55083    160611.97    160611.97   -1562.9129   -1562.9129 
Loop time of 321.029 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.269 ns/day, 89.175 hours/ns, 3.115 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    | 320.16     | 320.16     | 320.16     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10307    | 0.10307    | 0.10307    |   0.0 |  0.03
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.67923    | 0.67923    | 0.67923    |   0.0 |  0.21
Other   |            | 0.08274    |            |       |  0.03

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   -36483.605   -36483.605   -36781.953   -36781.953    288.55083    288.55083    160611.97    160611.97   -1562.9129   -1562.9129 
    2000    -36511.48    -36511.48   -36768.868   -36768.868    248.93575    248.93575    160299.22    160299.22    667.87662    667.87662 
Loop time of 283.08 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.305 ns/day, 78.633 hours/ns, 3.533 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 282.24     | 282.24     | 282.24     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10939    | 0.10939    | 0.10939    |   0.0 |  0.04
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.67038    | 0.67038    | 0.67038    |   0.0 |  0.24
Other   |            | 0.06173    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7661 ave 7661 max 7661 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277575 ave 277575 max 277575 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  555150 ave 555150 max 555150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555150
Ave neighs/atom = 69.3937
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    -36511.48    -36511.48   -36768.868   -36768.868    248.93575    248.93575    160299.22    160299.22    667.87662    667.87662 
    3000   -36497.802   -36497.802   -36761.655   -36761.655    255.18809    255.18809    160501.78    160501.78   -365.52303   -365.52303 
Loop time of 265.169 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.326 ns/day, 73.658 hours/ns, 3.771 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 264.36     | 264.36     | 264.36     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1242     | 0.1242     | 0.1242     |   0.0 |  0.05
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.62615    | 0.62615    | 0.62615    |   0.0 |  0.24
Other   |            | 0.06005    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7810 ave 7810 max 7810 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277814 ave 277814 max 277814 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  555628 ave 555628 max 555628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555628
Ave neighs/atom = 69.4535
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   -36497.802   -36497.802   -36761.655   -36761.655    255.18809    255.18809    160501.78    160501.78   -365.52303   -365.52303 
    4000   -36505.162   -36505.162   -36764.819   -36764.819    251.13037    251.13037    160388.36    160388.36    67.697198    67.697198 
Loop time of 264.818 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.326 ns/day, 73.561 hours/ns, 3.776 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 264.1      | 264.1      | 264.1      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093601   | 0.093601   | 0.093601   |   0.0 |  0.04
Output  | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 |   0.0 |  0.00
Modify  | 0.5894     | 0.5894     | 0.5894     |   0.0 |  0.22
Other   |            | 0.03394    |            |       |  0.01

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:    277446 ave 277446 max 277446 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  554892 ave 554892 max 554892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554892
Ave neighs/atom = 69.3615
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   -36505.162   -36505.162   -36764.819   -36764.819    251.13037    251.13037    160388.36    160388.36    67.697198    67.697198 
    5000   -36503.792   -36503.792    -36765.02    -36765.02    252.65009    252.65009    160418.85    160418.85    27.039051    27.039051 
Loop time of 245.275 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.352 ns/day, 68.132 hours/ns, 4.077 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 244.64     | 244.64     | 244.64     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075234   | 0.075234   | 0.075234   |   0.0 |  0.03
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.51965    | 0.51965    | 0.51965    |   0.0 |  0.21
Other   |            | 0.04207    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7773 ave 7773 max 7773 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277546 ave 277546 max 277546 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  555092 ave 555092 max 555092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555092
Ave neighs/atom = 69.3865
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.699665408413, Press = 52.8582442004449
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   -36503.792   -36503.792    -36765.02    -36765.02    252.65009    252.65009    160418.85    160418.85    27.039051    27.039051 
    6000   -36499.996   -36499.996   -36758.894   -36758.894    250.39588    250.39588    160410.96    160410.96    2.7809117    2.7809117 
Loop time of 193.613 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.446 ns/day, 53.781 hours/ns, 5.165 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.12     | 193.12     | 193.12     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056718   | 0.056718   | 0.056718   |   0.0 |  0.03
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.38138    | 0.38138    | 0.38138    |   0.0 |  0.20
Other   |            | 0.05872    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7770 ave 7770 max 7770 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277651 ave 277651 max 277651 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  555302 ave 555302 max 555302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555302
Ave neighs/atom = 69.4128
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.701003372257, Press = -3.95941476767086
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   -36499.996   -36499.996   -36758.894   -36758.894    250.39588    250.39588    160410.96    160410.96    2.7809117    2.7809117 
    7000   -36505.782   -36505.782   -36771.297   -36771.297    256.79595    256.79595    160492.04    160492.04   -443.66506   -443.66506 
Loop time of 155.229 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.557 ns/day, 43.119 hours/ns, 6.442 timesteps/s
94.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.8      | 154.8      | 154.8      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069206   | 0.069206   | 0.069206   |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.32321    | 0.32321    | 0.32321    |   0.0 |  0.21
Other   |            | 0.03216    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7807 ave 7807 max 7807 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277436 ave 277436 max 277436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  554872 ave 554872 max 554872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554872
Ave neighs/atom = 69.359
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.103480778936, Press = 4.76874539054761
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   -36505.782   -36505.782   -36771.297   -36771.297    256.79595    256.79595    160492.04    160492.04   -443.66506   -443.66506 
    8000   -36497.859   -36497.859   -36762.565   -36762.565    256.01375    256.01375    160300.17    160300.17    962.88064    962.88064 
Loop time of 155.722 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.555 ns/day, 43.256 hours/ns, 6.422 timesteps/s
94.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 155.31     | 155.31     | 155.31     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068168   | 0.068168   | 0.068168   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31507    | 0.31507    | 0.31507    |   0.0 |  0.20
Other   |            | 0.03217    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7778 ave 7778 max 7778 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277948 ave 277948 max 277948 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  555896 ave 555896 max 555896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555896
Ave neighs/atom = 69.487
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.053949133443, Press = -0.480124569111264
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   -36497.859   -36497.859   -36762.565   -36762.565    256.01375    256.01375    160300.17    160300.17    962.88064    962.88064 
    9000   -36505.855   -36505.855    -36764.59    -36764.59     250.2389     250.2389    160555.92    160555.92   -855.04074   -855.04074 
Loop time of 144.411 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.598 ns/day, 40.114 hours/ns, 6.925 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    | 144.01     | 144.01     | 144.01     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055458   | 0.055458   | 0.055458   |   0.0 |  0.04
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.30814    | 0.30814    | 0.30814    |   0.0 |  0.21
Other   |            | 0.03308    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7780 ave 7780 max 7780 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277804 ave 277804 max 277804 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  555608 ave 555608 max 555608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555608
Ave neighs/atom = 69.451
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.079918683361, Press = 0.279995688981468
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   -36505.855   -36505.855    -36764.59    -36764.59     250.2389     250.2389    160555.92    160555.92   -855.04074   -855.04074 
   10000    -36500.67    -36500.67    -36757.73    -36757.73    248.61922    248.61922    160378.82    160378.82    249.45801    249.45801 
Loop time of 136.318 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.634 ns/day, 37.866 hours/ns, 7.336 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    | 135.94     | 135.94     | 135.94     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050918   | 0.050918   | 0.050918   |   0.0 |  0.04
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.29389    | 0.29389    | 0.29389    |   0.0 |  0.22
Other   |            | 0.02972    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7719 ave 7719 max 7719 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277420 ave 277420 max 277420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  554840 ave 554840 max 554840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554840
Ave neighs/atom = 69.355
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.143852294186, Press = 0.833318444079904
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    -36500.67    -36500.67    -36757.73    -36757.73    248.61922    248.61922    160378.82    160378.82    249.45801    249.45801 
   11000   -36500.343   -36500.343   -36766.365   -36766.365     257.2864     257.2864    160485.54    160485.54   -394.25985   -394.25985 
Loop time of 135.31 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.639 ns/day, 37.586 hours/ns, 7.390 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    | 134.94     | 134.94     | 134.94     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051127   | 0.051127   | 0.051127   |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.29107    | 0.29107    | 0.29107    |   0.0 |  0.22
Other   |            | 0.02944    |            |       |  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:    277503 ave 277503 max 277503 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  555006 ave 555006 max 555006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555006
Ave neighs/atom = 69.3757
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.183016570024, Press = 0.300940776764067
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   -36500.343   -36500.343   -36766.365   -36766.365     257.2864     257.2864    160485.54    160485.54   -394.25985   -394.25985 
   12000   -36505.034   -36505.034    -36760.56    -36760.56    247.13546    247.13546    160370.24    160370.24    312.03724    312.03724 
Loop time of 128.103 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.674 ns/day, 35.584 hours/ns, 7.806 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    | 127.74     | 127.74     | 127.74     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04903    | 0.04903    | 0.04903    |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28314    | 0.28314    | 0.28314    |   0.0 |  0.22
Other   |            | 0.02838    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7738 ave 7738 max 7738 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277625 ave 277625 max 277625 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  555250 ave 555250 max 555250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555250
Ave neighs/atom = 69.4062
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.336169001882, Press = -0.422376401611539
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   -36505.034   -36505.034    -36760.56    -36760.56    247.13546    247.13546    160370.24    160370.24    312.03724    312.03724 
   13000   -36498.202   -36498.202    -36758.88    -36758.88    252.11837    252.11837    160475.72    160475.72   -218.16313   -218.16313 
Loop time of 128.817 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.671 ns/day, 35.783 hours/ns, 7.763 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    | 128.45     | 128.45     | 128.45     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049583   | 0.049583   | 0.049583   |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28643    | 0.28643    | 0.28643    |   0.0 |  0.22
Other   |            | 0.02849    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7726 ave 7726 max 7726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277706 ave 277706 max 277706 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  555412 ave 555412 max 555412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555412
Ave neighs/atom = 69.4265
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.367289892668, Press = 1.05413854734098
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   -36498.202   -36498.202    -36758.88    -36758.88    252.11837    252.11837    160475.72    160475.72   -218.16313   -218.16313 
   14000   -36503.597   -36503.597   -36758.945   -36758.945     246.9631     246.9631    160428.92    160428.92   -111.83793   -111.83793 
Loop time of 128.779 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.671 ns/day, 35.772 hours/ns, 7.765 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    | 128.42     | 128.42     | 128.42     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04899    | 0.04899    | 0.04899    |   0.0 |  0.04
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.28423    | 0.28423    | 0.28423    |   0.0 |  0.22
Other   |            | 0.02859    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7733 ave 7733 max 7733 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277406 ave 277406 max 277406 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  554812 ave 554812 max 554812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554812
Ave neighs/atom = 69.3515
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.333090842983, Press = -1.26579888445181
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   -36503.597   -36503.597   -36758.945   -36758.945     246.9631     246.9631    160428.92    160428.92   -111.83793   -111.83793 
   15000    -36504.28    -36504.28   -36765.738   -36765.738    252.87221    252.87221    160438.29    160438.29   -193.48747   -193.48747 
Loop time of 128.06 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.675 ns/day, 35.572 hours/ns, 7.809 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    | 127.7      | 127.7      | 127.7      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048668   | 0.048668   | 0.048668   |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.28311    | 0.28311    | 0.28311    |   0.0 |  0.22
Other   |            | 0.02845    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7723 ave 7723 max 7723 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277339 ave 277339 max 277339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  554678 ave 554678 max 554678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554678
Ave neighs/atom = 69.3347
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.309788862571, Press = 1.77241115379817
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    -36504.28    -36504.28   -36765.738   -36765.738    252.87221    252.87221    160438.29    160438.29   -193.48747   -193.48747 
   16000   -36503.236   -36503.236   -36765.163   -36765.163    253.32634    253.32634    160411.29    160411.29   -13.434805   -13.434805 
Loop time of 128.738 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.671 ns/day, 35.761 hours/ns, 7.768 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    | 128.38     | 128.38     | 128.38     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048671   | 0.048671   | 0.048671   |   0.0 |  0.04
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.28275    | 0.28275    | 0.28275    |   0.0 |  0.22
Other   |            | 0.02827    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7660 ave 7660 max 7660 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277537 ave 277537 max 277537 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  555074 ave 555074 max 555074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555074
Ave neighs/atom = 69.3842
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.240285285612, Press = -1.54422160901643
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 
   16000   -36503.236   -36503.236   -36765.163   -36765.163    253.32634    253.32634    160411.29    160411.29   -13.434805   -13.434805 
   17000   -36501.025   -36501.025    -36763.42    -36763.42    253.77861    253.77861     160484.6     160484.6   -360.80932   -360.80932 
Loop time of 124.543 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.694 ns/day, 34.595 hours/ns, 8.029 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    | 124.19     | 124.19     | 124.19     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047344   | 0.047344   | 0.047344   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.27769    | 0.27769    | 0.27769    |   0.0 |  0.22
Other   |            | 0.02745    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7677 ave 7677 max 7677 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277583 ave 277583 max 277583 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  555166 ave 555166 max 555166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555166
Ave neighs/atom = 69.3958
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.287400941888, Press = 1.58278948278149
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 
   17000   -36501.025   -36501.025    -36763.42    -36763.42    253.77861    253.77861     160484.6     160484.6   -360.80932   -360.80932 
   18000   -36497.633   -36497.633   -36759.985   -36759.985    253.73655    253.73655    160382.07    160382.07    318.83769    318.83769 
Loop time of 117.053 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.738 ns/day, 32.515 hours/ns, 8.543 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    | 116.71     | 116.71     | 116.71     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045005   | 0.045005   | 0.045005   |   0.0 |  0.04
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.27174    | 0.27174    | 0.27174    |   0.0 |  0.23
Other   |            | 0.02629    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7654 ave 7654 max 7654 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277597 ave 277597 max 277597 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  555194 ave 555194 max 555194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555194
Ave neighs/atom = 69.3992
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.321522766416, Press = -0.843719439784628
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 
   18000   -36497.633   -36497.633   -36759.985   -36759.985    253.73655    253.73655    160382.07    160382.07    318.83769    318.83769 
   19000    -36505.18    -36505.18     -36765.4     -36765.4    251.67558    251.67558    160444.02    160444.02   -130.67394   -130.67394 
Loop time of 112.008 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.771 ns/day, 31.113 hours/ns, 8.928 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    | 111.68     | 111.68     | 111.68     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04333    | 0.04333    | 0.04333    |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26478    | 0.26478    | 0.26478    |   0.0 |  0.24
Other   |            | 0.02519    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7744 ave 7744 max 7744 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277551 ave 277551 max 277551 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  555102 ave 555102 max 555102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555102
Ave neighs/atom = 69.3877
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.378368523318, Press = 0.865769574228346
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 
   19000    -36505.18    -36505.18     -36765.4     -36765.4    251.67558    251.67558    160444.02    160444.02   -130.67394   -130.67394 
   20000   -36502.645   -36502.645   -36762.979   -36762.979    251.78511    251.78511       160441       160441     -73.0261     -73.0261 
Loop time of 111.264 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.777 ns/day, 30.907 hours/ns, 8.988 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    | 110.93     | 110.93     | 110.93     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042745   | 0.042745   | 0.042745   |   0.0 |  0.04
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.26439    | 0.26439    | 0.26439    |   0.0 |  0.24
Other   |            | 0.02506    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7638 ave 7638 max 7638 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277696 ave 277696 max 277696 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  555392 ave 555392 max 555392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555392
Ave neighs/atom = 69.424
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.360540194563, Press = -0.207519669855601
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 
   20000   -36502.645   -36502.645   -36762.979   -36762.979    251.78511    251.78511       160441       160441     -73.0261     -73.0261 
   21000   -36499.178   -36499.178    -36760.35    -36760.35    252.59529    252.59529    160407.12    160407.12    157.10816    157.10816 
Loop time of 110.984 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.778 ns/day, 30.829 hours/ns, 9.010 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    | 110.65     | 110.65     | 110.65     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042953   | 0.042953   | 0.042953   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26622    | 0.26622    | 0.26622    |   0.0 |  0.24
Other   |            | 0.02522    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7721 ave 7721 max 7721 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    277630 ave 277630 max 277630 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  555260 ave 555260 max 555260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555260
Ave neighs/atom = 69.4075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
160423.500463668

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0