# 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 = 0.00887394 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 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 = 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   -7949.1363   -7949.1363   -8079.9924   -8079.9924       253.15       253.15    121240.02    121240.02    1153.0486    1153.0486 
    1000   -7790.1722   -7790.1722   -7931.1608   -7931.1608    272.75206    272.75206    124651.07    124651.07    485.77253    485.77253 
Loop time of 20.7406 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.166 ns/day, 5.761 hours/ns, 48.215 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.268     | 20.268     | 20.268     |   0.0 | 97.72
Neigh   | 0.048829   | 0.048829   | 0.048829   |   0.0 |  0.24
Comm    | 0.083494   | 0.083494   | 0.083494   |   0.0 |  0.40
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 0.30017    | 0.30017    | 0.30017    |   0.0 |  1.45
Other   |            | 0.04038    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6250 ave 6250 max 6250 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:  537730 ave 537730 max 537730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537730
Ave neighs/atom = 134.433
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   -7790.1722   -7790.1722   -7931.1608   -7931.1608    272.75206    272.75206    124651.07    124651.07    485.77253    485.77253 
    2000   -7803.1316   -7803.1316   -7937.0795   -7937.0795    259.13131    259.13131    124596.78    124596.78    139.90722    139.90722 
Loop time of 21.6783 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.986 ns/day, 6.022 hours/ns, 46.129 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    | 21.185     | 21.185     | 21.185     |   0.0 | 97.72
Neigh   | 0.069107   | 0.069107   | 0.069107   |   0.0 |  0.32
Comm    | 0.044759   | 0.044759   | 0.044759   |   0.0 |  0.21
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.33955    | 0.33955    | 0.33955    |   0.0 |  1.57
Other   |            | 0.04036    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6174 ave 6174 max 6174 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:  538720 ave 538720 max 538720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538720
Ave neighs/atom = 134.68
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 
    2000   -7803.1316   -7803.1316   -7937.0795   -7937.0795    259.13131    259.13131    124596.78    124596.78    139.90722    139.90722 
    3000   -7804.5638   -7804.5638   -7933.9657   -7933.9657    250.33663    250.33663    124758.28    124758.28   -170.09324   -170.09324 
Loop time of 20.7384 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.166 ns/day, 5.761 hours/ns, 48.220 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.235     | 20.235     | 20.235     |   0.0 | 97.57
Neigh   | 0.070421   | 0.070421   | 0.070421   |   0.0 |  0.34
Comm    | 0.064192   | 0.064192   | 0.064192   |   0.0 |  0.31
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.32846    | 0.32846    | 0.32846    |   0.0 |  1.58
Other   |            | 0.04       |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6265 ave 6265 max 6265 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:  538348 ave 538348 max 538348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538348
Ave neighs/atom = 134.587
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   -7804.5638   -7804.5638   -7933.9657   -7933.9657    250.33663    250.33663    124758.28    124758.28   -170.09324   -170.09324 
    4000    -7809.601    -7809.601   -7939.1116   -7939.1116    250.54704    250.54704    124618.25    124618.25   -72.844901   -72.844901 
Loop time of 22.4901 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.842 ns/day, 6.247 hours/ns, 44.464 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.895     | 21.895     | 21.895     |   0.0 | 97.35
Neigh   | 0.089359   | 0.089359   | 0.089359   |   0.0 |  0.40
Comm    | 0.074162   | 0.074162   | 0.074162   |   0.0 |  0.33
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.30155    | 0.30155    | 0.30155    |   0.0 |  1.34
Other   |            | 0.1305     |            |       |  0.58

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6276 ave 6276 max 6276 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:  538378 ave 538378 max 538378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538378
Ave neighs/atom = 134.595
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    -7809.601    -7809.601   -7939.1116   -7939.1116    250.54704    250.54704    124618.25    124618.25   -72.844901   -72.844901 
    5000   -7812.1901   -7812.1901     -7941.38     -7941.38     249.9267     249.9267    124426.18    124426.18    382.88033    382.88033 
Loop time of 24.9404 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.464 ns/day, 6.928 hours/ns, 40.096 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    | 24.403     | 24.403     | 24.403     |   0.0 | 97.84
Neigh   | 0.066362   | 0.066362   | 0.066362   |   0.0 |  0.27
Comm    | 0.074519   | 0.074519   | 0.074519   |   0.0 |  0.30
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.35746    | 0.35746    | 0.35746    |   0.0 |  1.43
Other   |            | 0.03947    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6248 ave 6248 max 6248 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:  539106 ave 539106 max 539106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539106
Ave neighs/atom = 134.776
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 = 250.803661536634, Press = -1.75623927738659
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   -7812.1901   -7812.1901     -7941.38     -7941.38     249.9267     249.9267    124426.18    124426.18    382.88033    382.88033 
    6000   -7802.2087   -7802.2087   -7936.2847   -7936.2847    259.37913    259.37913    124719.69    124719.69    -183.9837    -183.9837 
Loop time of 25.0575 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.448 ns/day, 6.960 hours/ns, 39.908 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    | 24.583     | 24.583     | 24.583     |   0.0 | 98.11
Neigh   | 0.10793    | 0.10793    | 0.10793    |   0.0 |  0.43
Comm    | 0.063504   | 0.063504   | 0.063504   |   0.0 |  0.25
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28306    | 0.28306    | 0.28306    |   0.0 |  1.13
Other   |            | 0.01987    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6321 ave 6321 max 6321 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:  539022 ave 539022 max 539022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539022
Ave neighs/atom = 134.756
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 = 252.847753792823, Press = 15.4154235143679
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   -7802.2087   -7802.2087   -7936.2847   -7936.2847    259.37913    259.37913    124719.69    124719.69    -183.9837    -183.9837 
    7000   -7805.3209   -7805.3209    -7937.463    -7937.463    255.63786    255.63786    124732.07    124732.07   -384.37196   -384.37196 
Loop time of 25.1671 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.433 ns/day, 6.991 hours/ns, 39.734 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    | 24.701     | 24.701     | 24.701     |   0.0 | 98.15
Neigh   | 0.078795   | 0.078795   | 0.078795   |   0.0 |  0.31
Comm    | 0.083848   | 0.083848   | 0.083848   |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28389    | 0.28389    | 0.28389    |   0.0 |  1.13
Other   |            | 0.01997    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6189 ave 6189 max 6189 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:  538742 ave 538742 max 538742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538742
Ave neighs/atom = 134.685
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 = 252.98214230344, Press = -7.08197943539274
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   -7805.3209   -7805.3209    -7937.463    -7937.463    255.63786    255.63786    124732.07    124732.07   -384.37196   -384.37196 
    8000   -7810.3466   -7810.3466   -7939.8054   -7939.8054    250.44682    250.44682    124430.26    124430.26    449.11548    449.11548 
Loop time of 25.2459 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.422 ns/day, 7.013 hours/ns, 39.610 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    | 24.667     | 24.667     | 24.667     |   0.0 | 97.71
Neigh   | 0.1012     | 0.1012     | 0.1012     |   0.0 |  0.40
Comm    | 0.12384    | 0.12384    | 0.12384    |   0.0 |  0.49
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.27326    | 0.27326    | 0.27326    |   0.0 |  1.08
Other   |            | 0.08003    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6200 ave 6200 max 6200 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:  538734 ave 538734 max 538734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538734
Ave neighs/atom = 134.684
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 = 253.006058856629, Press = -0.205625625086247
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   -7810.3466   -7810.3466   -7939.8054   -7939.8054    250.44682    250.44682    124430.26    124430.26    449.11548    449.11548 
    9000   -7814.1997   -7814.1997    -7940.875    -7940.875    245.06206    245.06206    124682.97    124682.97   -465.57033   -465.57033 
Loop time of 25.2929 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.416 ns/day, 7.026 hours/ns, 39.537 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    | 24.762     | 24.762     | 24.762     |   0.0 | 97.90
Neigh   | 0.085143   | 0.085143   | 0.085143   |   0.0 |  0.34
Comm    | 0.083072   | 0.083072   | 0.083072   |   0.0 |  0.33
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34259    | 0.34259    | 0.34259    |   0.0 |  1.35
Other   |            | 0.02039    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6250 ave 6250 max 6250 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:  538314 ave 538314 max 538314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538314
Ave neighs/atom = 134.578
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 = 253.056161210042, Press = 1.7381953273174
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   -7814.1997   -7814.1997    -7940.875    -7940.875    245.06206    245.06206    124682.97    124682.97   -465.57033   -465.57033 
   10000   -7806.9671   -7806.9671   -7937.6996   -7937.6996    252.91082    252.91082    124625.74    124625.74   -7.4349027   -7.4349027 
Loop time of 25.0333 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.451 ns/day, 6.954 hours/ns, 39.947 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    | 24.467     | 24.467     | 24.467     |   0.0 | 97.74
Neigh   | 0.10163    | 0.10163    | 0.10163    |   0.0 |  0.41
Comm    | 0.10291    | 0.10291    | 0.10291    |   0.0 |  0.41
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.3419     | 0.3419     | 0.3419     |   0.0 |  1.37
Other   |            | 0.01965    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6205 ave 6205 max 6205 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:  538374 ave 538374 max 538374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538374
Ave neighs/atom = 134.594
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 = 252.995817142432, Press = -2.01214804151848
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   -7806.9671   -7806.9671   -7937.6996   -7937.6996    252.91082    252.91082    124625.74    124625.74   -7.4349027   -7.4349027 
   11000   -7808.2899   -7808.2899   -7939.1801   -7939.1801    253.21607    253.21607    124527.25    124527.25    213.68876    213.68876 
Loop time of 25.1497 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.435 ns/day, 6.986 hours/ns, 39.762 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    | 24.536     | 24.536     | 24.536     |   0.0 | 97.56
Neigh   | 0.087963   | 0.087963   | 0.087963   |   0.0 |  0.35
Comm    | 0.082905   | 0.082905   | 0.082905   |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38262    | 0.38262    | 0.38262    |   0.0 |  1.52
Other   |            | 0.0599     |            |       |  0.24

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:  538514 ave 538514 max 538514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538514
Ave neighs/atom = 134.629
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 = 253.177111822774, Press = 0.986768972429632
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   -7808.2899   -7808.2899   -7939.1801   -7939.1801    253.21607    253.21607    124527.25    124527.25    213.68876    213.68876 
   12000   -7808.1747   -7808.1747   -7936.9154   -7936.9154     249.0577     249.0577    124662.87    124662.87   -139.59322   -139.59322 
Loop time of 25.0737 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.446 ns/day, 6.965 hours/ns, 39.882 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    | 24.477     | 24.477     | 24.477     |   0.0 | 97.62
Neigh   | 0.10998    | 0.10998    | 0.10998    |   0.0 |  0.44
Comm    | 0.14327    | 0.14327    | 0.14327    |   0.0 |  0.57
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.30352    | 0.30352    | 0.30352    |   0.0 |  1.21
Other   |            | 0.04002    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6213 ave 6213 max 6213 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:  538548 ave 538548 max 538548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538548
Ave neighs/atom = 134.637
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 = 253.123021594082, Press = -0.333975282334042
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   -7808.1747   -7808.1747   -7936.9154   -7936.9154     249.0577     249.0577    124662.87    124662.87   -139.59322   -139.59322 
   13000   -7813.7833   -7813.7833   -7944.6865   -7944.6865     253.2411     253.2411    124482.14    124482.14   -30.849519   -30.849519 
Loop time of 24.0501 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.592 ns/day, 6.681 hours/ns, 41.580 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.531     | 23.531     | 23.531     |   0.0 | 97.84
Neigh   | 0.11182    | 0.11182    | 0.11182    |   0.0 |  0.46
Comm    | 0.1035     | 0.1035     | 0.1035     |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26416    | 0.26416    | 0.26416    |   0.0 |  1.10
Other   |            | 0.04011    |            |       |  0.17

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:  538692 ave 538692 max 538692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538692
Ave neighs/atom = 134.673
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 = 253.100239109376, Press = -1.48348791062905
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   -7813.7833   -7813.7833   -7944.6865   -7944.6865     253.2411     253.2411    124482.14    124482.14   -30.849519   -30.849519 
   14000    -7807.327    -7807.327   -7939.3954   -7939.3954    255.49524    255.49524    124489.86    124489.86    294.47744    294.47744 
Loop time of 20.1921 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.279 ns/day, 5.609 hours/ns, 49.524 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.756     | 19.756     | 19.756     |   0.0 | 97.84
Neigh   | 0.077069   | 0.077069   | 0.077069   |   0.0 |  0.38
Comm    | 0.083815   | 0.083815   | 0.083815   |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22324    | 0.22324    | 0.22324    |   0.0 |  1.11
Other   |            | 0.05148    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6272 ave 6272 max 6272 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:  538500 ave 538500 max 538500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538500
Ave neighs/atom = 134.625
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 = 252.975402120372, Press = -0.287547184567499
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    -7807.327    -7807.327   -7939.3954   -7939.3954    255.49524    255.49524    124489.86    124489.86    294.47744    294.47744 
   15000     -7812.99     -7812.99   -7943.0376   -7943.0376    251.58583    251.58583    124471.86    124471.86    85.248431    85.248431 
Loop time of 23.024 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.753 ns/day, 6.396 hours/ns, 43.433 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.321     | 22.321     | 22.321     |   0.0 | 96.95
Neigh   | 0.11299    | 0.11299    | 0.11299    |   0.0 |  0.49
Comm    | 0.1046     | 0.1046     | 0.1046     |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40527    | 0.40527    | 0.40527    |   0.0 |  1.76
Other   |            | 0.07992    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6152 ave 6152 max 6152 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:  538952 ave 538952 max 538952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538952
Ave neighs/atom = 134.738
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 = 252.92925903966, Press = 0.365654079637982
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     -7812.99     -7812.99   -7943.0376   -7943.0376    251.58583    251.58583    124471.86    124471.86    85.248431    85.248431 
   16000   -7805.2185   -7805.2185   -7937.0417   -7937.0417    255.02091    255.02091    124599.33    124599.33    109.75077    109.75077 
Loop time of 22.4771 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.844 ns/day, 6.244 hours/ns, 44.490 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    | 22.025     | 22.025     | 22.025     |   0.0 | 97.99
Neigh   | 0.084633   | 0.084633   | 0.084633   |   0.0 |  0.38
Comm    | 0.063426   | 0.063426   | 0.063426   |   0.0 |  0.28
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26333    | 0.26333    | 0.26333    |   0.0 |  1.17
Other   |            | 0.04087    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6284 ave 6284 max 6284 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:  538704 ave 538704 max 538704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538704
Ave neighs/atom = 134.676
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 = 252.980263356432, Press = -0.700954046863031
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   -7805.2185   -7805.2185   -7937.0417   -7937.0417    255.02091    255.02091    124599.33    124599.33    109.75077    109.75077 
   17000   -7810.4024   -7810.4024   -7937.9231   -7937.9231    246.69749    246.69749    124614.56    124614.56   -19.222031   -19.222031 
Loop time of 24.0032 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.600 ns/day, 6.668 hours/ns, 41.661 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.517     | 23.517     | 23.517     |   0.0 | 97.97
Neigh   | 0.090563   | 0.090563   | 0.090563   |   0.0 |  0.38
Comm    | 0.14502    | 0.14502    | 0.14502    |   0.0 |  0.60
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2314     | 0.2314     | 0.2314     |   0.0 |  0.96
Other   |            | 0.01964    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6237 ave 6237 max 6237 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:  538712 ave 538712 max 538712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538712
Ave neighs/atom = 134.678
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 = 252.994585302023, Press = -0.851287346246647
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   -7810.4024   -7810.4024   -7937.9231   -7937.9231    246.69749    246.69749    124614.56    124614.56   -19.222031   -19.222031 
   18000   -7808.3552   -7808.3552    -7937.882    -7937.882    250.57838    250.57838    124476.08    124476.08    442.77607    442.77607 
Loop time of 27.5918 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.131 ns/day, 7.664 hours/ns, 36.243 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.049     | 27.049     | 27.049     |   0.0 | 98.03
Neigh   | 0.11076    | 0.11076    | 0.11076    |   0.0 |  0.40
Comm    | 0.10249    | 0.10249    | 0.10249    |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30984    | 0.30984    | 0.30984    |   0.0 |  1.12
Other   |            | 0.01944    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6192 ave 6192 max 6192 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:  539102 ave 539102 max 539102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539102
Ave neighs/atom = 134.775
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 = 253.006580078416, Press = 1.43178707722309
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   -7808.3552   -7808.3552    -7937.882    -7937.882    250.57838    250.57838    124476.08    124476.08    442.77607    442.77607 
   19000   -7806.4322   -7806.4322   -7939.2035   -7939.2035    256.85512    256.85512    124748.69    124748.69   -531.67453   -531.67453 
Loop time of 25.8236 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.346 ns/day, 7.173 hours/ns, 38.724 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.293     | 25.293     | 25.293     |   0.0 | 97.94
Neigh   | 0.10702    | 0.10702    | 0.10702    |   0.0 |  0.41
Comm    | 0.12287    | 0.12287    | 0.12287    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28109    | 0.28109    | 0.28109    |   0.0 |  1.09
Other   |            | 0.01979    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6239 ave 6239 max 6239 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:  538516 ave 538516 max 538516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538516
Ave neighs/atom = 134.629
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"
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
124577.023922489

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0