# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.949355715513235*${_u_distance}
variable latticeconst_converted equal 4.949355715513235*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.94935571551324
Lattice spacing in x,y,z = 4.94936 4.94936 4.94936
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.4936 49.4936 49.4936)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000516891 secs

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Pb__MO_988703794028_000
pair_coeff    * * Pb
mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 121240.021422094    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.021422094/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.021422094/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.021422094/(1*1*${_u_distance})
variable      V0_metal equal 121240.021422094/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121240.021422094*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121240.021422094 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 9.82562
  ghost atom cutoff = 9.82562
  binsize = 4.91281, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.82562
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7938.7981   -7938.7981   -8079.9924   -8079.9924       273.15       273.15    121240.02    121240.02    1244.1278    1244.1278 
    1000   -7766.4433   -7766.4433   -7918.0854   -7918.0854    293.36183    293.36183    124986.33    124986.33      414.297      414.297 
Loop time of 20.6579 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.182 ns/day, 5.738 hours/ns, 48.408 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.248     | 20.248     | 20.248     |   0.0 | 98.01
Neigh   | 0.067778   | 0.067778   | 0.067778   |   0.0 |  0.33
Comm    | 0.043864   | 0.043864   | 0.043864   |   0.0 |  0.21
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.25854    | 0.25854    | 0.25854    |   0.0 |  1.25
Other   |            | 0.04011    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6242 ave 6242 max 6242 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:  536680 ave 536680 max 536680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536680
Ave neighs/atom = 134.17
Neighbor list builds = 3
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7766.4433   -7766.4433   -7918.0854   -7918.0854    293.36183    293.36183    124986.33    124986.33      414.297      414.297 
    2000   -7779.6231   -7779.6231    -7924.546    -7924.546    280.36331    280.36331    124883.99    124883.99    184.13537    184.13537 
Loop time of 20.9285 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.128 ns/day, 5.813 hours/ns, 47.782 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.42      | 20.42      | 20.42      |   0.0 | 97.57
Neigh   | 0.10332    | 0.10332    | 0.10332    |   0.0 |  0.49
Comm    | 0.10505    | 0.10505    | 0.10505    |   0.0 |  0.50
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.25955    | 0.25955    | 0.25955    |   0.0 |  1.24
Other   |            | 0.04017    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6222 ave 6222 max 6222 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:  537378 ave 537378 max 537378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537378
Ave neighs/atom = 134.345
Neighbor list builds = 4
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7779.6231   -7779.6231    -7924.546    -7924.546    280.36331    280.36331    124883.99    124883.99    184.13537    184.13537 
    3000   -7782.0419   -7782.0419   -7921.7398   -7921.7398    270.25498    270.25498    125042.09    125042.09   -130.14746   -130.14746 
Loop time of 19.966 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.327 ns/day, 5.546 hours/ns, 50.085 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.511     | 19.511     | 19.511     |   0.0 | 97.72
Neigh   | 0.070293   | 0.070293   | 0.070293   |   0.0 |  0.35
Comm    | 0.084682   | 0.084682   | 0.084682   |   0.0 |  0.42
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.28006    | 0.28006    | 0.28006    |   0.0 |  1.40
Other   |            | 0.02015    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6246 ave 6246 max 6246 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:  537154 ave 537154 max 537154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537154
Ave neighs/atom = 134.288
Neighbor list builds = 3
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7782.0419   -7782.0419   -7921.7398   -7921.7398    270.25498    270.25498    125042.09    125042.09   -130.14746   -130.14746 
    4000    -7786.732    -7786.732   -7926.4607   -7926.4607    270.31479    270.31479    124921.14    124921.14   -95.712117   -95.712117 
Loop time of 21.8256 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.959 ns/day, 6.063 hours/ns, 45.818 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.411     | 21.411     | 21.411     |   0.0 | 98.10
Neigh   | 0.10901    | 0.10901    | 0.10901    |   0.0 |  0.50
Comm    | 0.044959   | 0.044959   | 0.044959   |   0.0 |  0.21
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.24023    | 0.24023    | 0.24023    |   0.0 |  1.10
Other   |            | 0.02026    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6242 ave 6242 max 6242 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:  537372 ave 537372 max 537372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537372
Ave neighs/atom = 134.343
Neighbor list builds = 3
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -7786.732    -7786.732   -7926.4607   -7926.4607    270.31479    270.31479    124921.14    124921.14   -95.712117   -95.712117 
    5000   -7791.0405   -7791.0405   -7930.1827   -7930.1827    269.18009    269.18009    124832.33    124832.33   -65.633623   -65.633623 
Loop time of 25.1208 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.439 ns/day, 6.978 hours/ns, 39.808 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.611     | 24.611     | 24.611     |   0.0 | 97.97
Neigh   | 0.11043    | 0.11043    | 0.11043    |   0.0 |  0.44
Comm    | 0.11136    | 0.11136    | 0.11136    |   0.0 |  0.44
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26852    | 0.26852    | 0.26852    |   0.0 |  1.07
Other   |            | 0.01987    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6220 ave 6220 max 6220 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:  537870 ave 537870 max 537870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537870
Ave neighs/atom = 134.468
Neighbor list builds = 3
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 = 269.325795510479, Press = -141.58416976977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7791.0405   -7791.0405   -7930.1827   -7930.1827    269.18009    269.18009    124832.33    124832.33   -65.633623   -65.633623 
    6000   -7780.1265   -7780.1265   -7924.3754   -7924.3754    279.05927    279.05927    124773.48    124773.48    583.54772    583.54772 
Loop time of 25.1576 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.434 ns/day, 6.988 hours/ns, 39.749 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.66      | 24.66      | 24.66      |   0.0 | 98.02
Neigh   | 0.11085    | 0.11085    | 0.11085    |   0.0 |  0.44
Comm    | 0.063946   | 0.063946   | 0.063946   |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28272    | 0.28272    | 0.28272    |   0.0 |  1.12
Other   |            | 0.03986    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6309 ave 6309 max 6309 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:  537566 ave 537566 max 537566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537566
Ave neighs/atom = 134.392
Neighbor list builds = 3
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 = 272.495580594147, Press = -26.0009797188536
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7780.1265   -7780.1265   -7924.3754   -7924.3754    279.05927    279.05927    124773.48    124773.48    583.54772    583.54772 
    7000   -7785.0505   -7785.0505   -7926.7673   -7926.7673    274.16083    274.16083    124682.24    124682.24    654.71574    654.71574 
Loop time of 25.1583 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.434 ns/day, 6.988 hours/ns, 39.748 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.621     | 24.621     | 24.621     |   0.0 | 97.86
Neigh   | 0.089309   | 0.089309   | 0.089309   |   0.0 |  0.35
Comm    | 0.084436   | 0.084436   | 0.084436   |   0.0 |  0.34
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.28384    | 0.28384    | 0.28384    |   0.0 |  1.13
Other   |            | 0.08014    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6295 ave 6295 max 6295 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:  537714 ave 537714 max 537714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537714
Ave neighs/atom = 134.429
Neighbor list builds = 3
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 = 272.889137133249, Press = -2.50472074865959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7785.0505   -7785.0505   -7926.7673   -7926.7673    274.16083    274.16083    124682.24    124682.24    654.71574    654.71574 
    8000    -7788.416    -7788.416   -7928.3394   -7928.3394    270.69119    270.69119    124773.07    124773.07    219.36862    219.36862 
Loop time of 25.4618 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.393 ns/day, 7.073 hours/ns, 39.275 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.862     | 24.862     | 24.862     |   0.0 | 97.65
Neigh   | 0.11146    | 0.11146    | 0.11146    |   0.0 |  0.44
Comm    | 0.1239     | 0.1239     | 0.1239     |   0.0 |  0.49
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34379    | 0.34379    | 0.34379    |   0.0 |  1.35
Other   |            | 0.02025    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6208 ave 6208 max 6208 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:  537788 ave 537788 max 537788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537788
Ave neighs/atom = 134.447
Neighbor list builds = 3
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 = 273.095575829727, Press = 2.44277510640558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -7788.416    -7788.416   -7928.3394   -7928.3394    270.69119    270.69119    124773.07    124773.07    219.36862    219.36862 
    9000   -7783.1583   -7783.1583   -7926.5288   -7926.5288    277.36004    277.36004    124814.97    124814.97    277.01562    277.01562 
Loop time of 25.0213 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.453 ns/day, 6.950 hours/ns, 39.966 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.586     | 24.586     | 24.586     |   0.0 | 98.26
Neigh   | 0.071136   | 0.071136   | 0.071136   |   0.0 |  0.28
Comm    | 0.04336    | 0.04336    | 0.04336    |   0.0 |  0.17
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.28155    | 0.28155    | 0.28155    |   0.0 |  1.13
Other   |            | 0.0396     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6246 ave 6246 max 6246 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:  537668 ave 537668 max 537668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537668
Ave neighs/atom = 134.417
Neighbor list builds = 3
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 = 273.05453094185, Press = 1.27765438106829
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7783.1583   -7783.1583   -7926.5288   -7926.5288    277.36004    277.36004    124814.97    124814.97    277.01562    277.01562 
   10000   -7786.8117   -7786.8117   -7927.7425   -7927.7425    272.64017    272.64017    124919.78    124919.78   -150.76891   -150.76891 
Loop time of 25.1214 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.439 ns/day, 6.978 hours/ns, 39.807 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.484     | 24.484     | 24.484     |   0.0 | 97.46
Neigh   | 0.13186    | 0.13186    | 0.13186    |   0.0 |  0.52
Comm    | 0.083416   | 0.083416   | 0.083416   |   0.0 |  0.33
Output  | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 |   0.0 |  0.00
Modify  | 0.34199    | 0.34199    | 0.34199    |   0.0 |  1.36
Other   |            | 0.08004    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6233 ave 6233 max 6233 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:  537586 ave 537586 max 537586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537586
Ave neighs/atom = 134.397
Neighbor list builds = 3
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 = 272.847466766907, Press = 1.15818485548636
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7786.8117   -7786.8117   -7927.7425   -7927.7425    272.64017    272.64017    124919.78    124919.78   -150.76891   -150.76891 
   11000   -7783.4314   -7783.4314   -7925.4497   -7925.4497    274.74409    274.74409    124947.77    124947.77   -117.98893   -117.98893 
Loop time of 25.5422 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.383 ns/day, 7.095 hours/ns, 39.151 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.016     | 25.016     | 25.016     |   0.0 | 97.94
Neigh   | 0.14191    | 0.14191    | 0.14191    |   0.0 |  0.56
Comm    | 0.084137   | 0.084137   | 0.084137   |   0.0 |  0.33
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26399    | 0.26399    | 0.26399    |   0.0 |  1.03
Other   |            | 0.03621    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6215 ave 6215 max 6215 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:  537500 ave 537500 max 537500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537500
Ave neighs/atom = 134.375
Neighbor list builds = 4
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 = 272.993976429098, Press = 0.786139181161414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7783.4314   -7783.4314   -7925.4497   -7925.4497    274.74409    274.74409    124947.77    124947.77   -117.98893   -117.98893 
   12000   -7784.5052   -7784.5052   -7925.9413   -7925.9413    273.61775    273.61775    124928.24    124928.24   -105.12982   -105.12982 
Loop time of 22.6421 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.816 ns/day, 6.289 hours/ns, 44.165 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.144     | 22.144     | 22.144     |   0.0 | 97.80
Neigh   | 0.1112     | 0.1112     | 0.1112     |   0.0 |  0.49
Comm    | 0.08402    | 0.08402    | 0.08402    |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28328    | 0.28328    | 0.28328    |   0.0 |  1.25
Other   |            | 0.01995    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6286 ave 6286 max 6286 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:  537784 ave 537784 max 537784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537784
Ave neighs/atom = 134.446
Neighbor list builds = 3
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 = 272.93941030866, Press = -0.407406575624013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7784.5052   -7784.5052   -7925.9413   -7925.9413    273.61775    273.61775    124928.24    124928.24   -105.12982   -105.12982 
   13000   -7783.4615   -7783.4615   -7925.1215   -7925.1215    274.05079    274.05079    125189.15    125189.15   -870.00691   -870.00691 
Loop time of 25.2487 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.422 ns/day, 7.014 hours/ns, 39.606 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.671     | 24.671     | 24.671     |   0.0 | 97.71
Neigh   | 0.071138   | 0.071138   | 0.071138   |   0.0 |  0.28
Comm    | 0.083678   | 0.083678   | 0.083678   |   0.0 |  0.33
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38245    | 0.38245    | 0.38245    |   0.0 |  1.51
Other   |            | 0.04007    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6208 ave 6208 max 6208 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:  537468 ave 537468 max 537468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537468
Ave neighs/atom = 134.367
Neighbor list builds = 3
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 = 272.907284016979, Press = -1.39342662607655
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7783.4615   -7783.4615   -7925.1215   -7925.1215    274.05079    274.05079    125189.15    125189.15   -870.00691   -870.00691 
   14000   -7787.2044   -7787.2044   -7928.2923   -7928.2923    272.94414    272.94414     124992.8     124992.8   -490.45755   -490.45755 
Loop time of 23.7813 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.633 ns/day, 6.606 hours/ns, 42.050 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.187     | 23.187     | 23.187     |   0.0 | 97.50
Neigh   | 0.10847    | 0.10847    | 0.10847    |   0.0 |  0.46
Comm    | 0.063343   | 0.063343   | 0.063343   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36241    | 0.36241    | 0.36241    |   0.0 |  1.52
Other   |            | 0.06004    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6281 ave 6281 max 6281 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:  537384 ave 537384 max 537384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537384
Ave neighs/atom = 134.346
Neighbor list builds = 3
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 = 272.929740387972, Press = -3.21113604197214
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7787.2044   -7787.2044   -7928.2923   -7928.2923    272.94414    272.94414     124992.8     124992.8   -490.45755   -490.45755 
   15000   -7793.1642   -7793.1642   -7929.4208   -7929.4208    263.59756    263.59756    124846.82    124846.82   -78.022318   -78.022318 
Loop time of 25.2054 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.428 ns/day, 7.001 hours/ns, 39.674 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.696     | 24.696     | 24.696     |   0.0 | 97.98
Neigh   | 0.088644   | 0.088644   | 0.088644   |   0.0 |  0.35
Comm    | 0.0642     | 0.0642     | 0.0642     |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24629    | 0.24629    | 0.24629    |   0.0 |  0.98
Other   |            | 0.11       |            |       |  0.44

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6165 ave 6165 max 6165 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:  537830 ave 537830 max 537830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537830
Ave neighs/atom = 134.458
Neighbor list builds = 3
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 = 272.924333428765, Press = -2.15844841834981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7793.1642   -7793.1642   -7929.4208   -7929.4208    263.59756    263.59756    124846.82    124846.82   -78.022318   -78.022318 
   16000   -7780.9402   -7780.9402    -7926.179    -7926.179    280.97433    280.97433     124819.1     124819.1    278.13178    278.13178 
Loop time of 25.1576 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.434 ns/day, 6.988 hours/ns, 39.749 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.589     | 24.589     | 24.589     |   0.0 | 97.74
Neigh   | 0.10357    | 0.10357    | 0.10357    |   0.0 |  0.41
Comm    | 0.083675   | 0.083675   | 0.083675   |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32089    | 0.32089    | 0.32089    |   0.0 |  1.28
Other   |            | 0.05998    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6184 ave 6184 max 6184 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:  537344 ave 537344 max 537344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537344
Ave neighs/atom = 134.336
Neighbor list builds = 3
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 = 272.916745592999, Press = -0.853456376497399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7780.9402   -7780.9402    -7926.179    -7926.179    280.97433    280.97433     124819.1     124819.1    278.13178    278.13178 
   17000   -7783.2447   -7783.2447    -7925.514    -7925.514     275.2297     275.2297    124875.07    124875.07    103.42753    103.42753 
Loop time of 27.1628 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.181 ns/day, 7.545 hours/ns, 36.815 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.606     | 26.606     | 26.606     |   0.0 | 97.95
Neigh   | 0.1324     | 0.1324     | 0.1324     |   0.0 |  0.49
Comm    | 0.1135     | 0.1135     | 0.1135     |   0.0 |  0.42
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23141    | 0.23141    | 0.23141    |   0.0 |  0.85
Other   |            | 0.07981    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6258 ave 6258 max 6258 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:  537552 ave 537552 max 537552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537552
Ave neighs/atom = 134.388
Neighbor list builds = 3
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 = 272.936867316372, Press = -0.106696824863976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7783.2447   -7783.2447    -7925.514    -7925.514     275.2297     275.2297    124875.07    124875.07    103.42753    103.42753 
   18000   -7785.7576   -7785.7576   -7927.8655   -7927.8655    274.91743    274.91743    124990.36    124990.36   -383.91231   -383.91231 
Loop time of 26.4961 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.261 ns/day, 7.360 hours/ns, 37.741 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.823     | 25.823     | 25.823     |   0.0 | 97.46
Neigh   | 0.088755   | 0.088755   | 0.088755   |   0.0 |  0.33
Comm    | 0.13317    | 0.13317    | 0.13317    |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41126    | 0.41126    | 0.41126    |   0.0 |  1.55
Other   |            | 0.03983    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6185 ave 6185 max 6185 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:  537282 ave 537282 max 537282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537282
Ave neighs/atom = 134.321
Neighbor list builds = 3
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 = 273.015789423075, Press = 0.231450856608305
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7785.7576   -7785.7576   -7927.8655   -7927.8655    274.91743    274.91743    124990.36    124990.36   -383.91231   -383.91231 
   19000   -7792.1027   -7792.1027   -7930.9688   -7930.9688    268.64587    268.64587    124999.13    124999.13    -740.4144    -740.4144 
Loop time of 26.741 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.231 ns/day, 7.428 hours/ns, 37.396 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.161     | 26.161     | 26.161     |   0.0 | 97.83
Neigh   | 0.09406    | 0.09406    | 0.09406    |   0.0 |  0.35
Comm    | 0.10511    | 0.10511    | 0.10511    |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34143    | 0.34143    | 0.34143    |   0.0 |  1.28
Other   |            | 0.03951    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6168 ave 6168 max 6168 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:  537388 ave 537388 max 537388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537388
Ave neighs/atom = 134.347
Neighbor list builds = 3
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 = 273.021455988921, Press = -1.3299343592777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7792.1027   -7792.1027   -7930.9688   -7930.9688    268.64587    268.64587    124999.13    124999.13    -740.4144    -740.4144 
   20000   -7788.0839   -7788.0839   -7929.6824   -7929.6824    273.93196    273.93196    124851.37    124851.37   -162.58465   -162.58465 
Loop time of 25.0404 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.450 ns/day, 6.956 hours/ns, 39.935 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.517     | 24.517     | 24.517     |   0.0 | 97.91
Neigh   | 0.094506   | 0.094506   | 0.094506   |   0.0 |  0.38
Comm    | 0.062495   | 0.062495   | 0.062495   |   0.0 |  0.25
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32589    | 0.32589    | 0.32589    |   0.0 |  1.30
Other   |            | 0.04061    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6199 ave 6199 max 6199 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:  537630 ave 537630 max 537630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537630
Ave neighs/atom = 134.407
Neighbor list builds = 3
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 = 273.057858103204, Press = -2.30706520323317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7788.0839   -7788.0839   -7929.6824   -7929.6824    273.93196    273.93196    124851.37    124851.37   -162.58465   -162.58465 
   21000   -7783.9481   -7783.9481   -7926.2709   -7926.2709    275.33321    275.33321    124914.26    124914.26   -47.755975   -47.755975 
Loop time of 25.387 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.403 ns/day, 7.052 hours/ns, 39.390 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.786     | 24.786     | 24.786     |   0.0 | 97.63
Neigh   | 0.10915    | 0.10915    | 0.10915    |   0.0 |  0.43
Comm    | 0.1031     | 0.1031     | 0.1031     |   0.0 |  0.41
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.36883    | 0.36883    | 0.36883    |   0.0 |  1.45
Other   |            | 0.01959    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6188 ave 6188 max 6188 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:  537382 ave 537382 max 537382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537382
Ave neighs/atom = 134.345
Neighbor list builds = 3
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 = 273.036092839328, Press = -0.560678180837592
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7783.9481   -7783.9481   -7926.2709   -7926.2709    275.33321    275.33321    124914.26    124914.26   -47.755975   -47.755975 
   22000   -7792.1538   -7792.1538   -7928.9629   -7928.9629    264.66655    264.66655    124859.18    124859.18   -123.77044   -123.77044 
Loop time of 25.0253 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.453 ns/day, 6.951 hours/ns, 39.960 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.521     | 24.521     | 24.521     |   0.0 | 97.98
Neigh   | 0.10098    | 0.10098    | 0.10098    |   0.0 |  0.40
Comm    | 0.073348   | 0.073348   | 0.073348   |   0.0 |  0.29
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31077    | 0.31077    | 0.31077    |   0.0 |  1.24
Other   |            | 0.01963    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6229 ave 6229 max 6229 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:  537652 ave 537652 max 537652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537652
Ave neighs/atom = 134.413
Neighbor list builds = 3
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 = 273.00469756308, Press = -0.555648962171137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7792.1538   -7792.1538   -7928.9629   -7928.9629    264.66655    264.66655    124859.18    124859.18   -123.77044   -123.77044 
   23000   -7787.7802   -7787.7802   -7926.5301   -7926.5301    268.42112    268.42112    124805.59    124805.59    225.68465    225.68465 
Loop time of 24.8241 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.480 ns/day, 6.896 hours/ns, 40.284 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.197     | 24.197     | 24.197     |   0.0 | 97.48
Neigh   | 0.068708   | 0.068708   | 0.068708   |   0.0 |  0.28
Comm    | 0.096155   | 0.096155   | 0.096155   |   0.0 |  0.39
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41852    | 0.41852    | 0.41852    |   0.0 |  1.69
Other   |            | 0.04325    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6147 ave 6147 max 6147 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:  537610 ave 537610 max 537610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537610
Ave neighs/atom = 134.403
Neighbor list builds = 3
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 = 273.029190025063, Press = -0.834941364366734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7787.7802   -7787.7802   -7926.5301   -7926.5301    268.42112    268.42112    124805.59    124805.59    225.68465    225.68465 
   24000   -7786.3328   -7786.3328   -7924.7476   -7924.7476     267.7729     267.7729    124745.51    124745.51     573.4383     573.4383 
Loop time of 25.1762 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.432 ns/day, 6.993 hours/ns, 39.720 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.541     | 24.541     | 24.541     |   0.0 | 97.48
Neigh   | 0.12579    | 0.12579    | 0.12579    |   0.0 |  0.50
Comm    | 0.13157    | 0.13157    | 0.13157    |   0.0 |  0.52
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.35825    | 0.35825    | 0.35825    |   0.0 |  1.42
Other   |            | 0.01982    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6260 ave 6260 max 6260 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:  537828 ave 537828 max 537828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537828
Ave neighs/atom = 134.457
Neighbor list builds = 4
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
124860.187300579

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0