# 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 5.775043770670891*${_u_distance}
variable latticeconst_converted equal 5.775043770670891*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.77504377067089
Lattice spacing in x,y,z = 5.77504 5.77504 5.77504
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (57.7504 57.7504 57.7504)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000783205 secs

variable mass_converted equal 72.64*${_u_mass}
variable mass_converted equal 72.64*1

# specify which KIM Model to use
pair_style    kim SNAP_ZuoChenLi_2019quadratic_Ge__MO_766484508139_000
pair_coeff    * * Ge
mass          1 ${mass_converted}
mass          1 72.64

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 192604.238745885    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 192604.238745885/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 192604.238745885/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 192604.238745885/(1*1*${_u_distance})
variable      V0_metal equal 192604.238745885/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 192604.238745885*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 192604.238745885 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 = 6.9
  ghost atom cutoff = 6.9
  binsize = 3.45, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.677 | 4.677 | 4.677 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -35682.839   -35682.839   -35944.584   -35944.584       253.15       253.15    192604.24    192604.24    1451.5545    1451.5545 
    1000   -35388.973   -35388.973   -35642.145   -35642.145    244.85889    244.85889    194466.99    194466.99    154.88833    154.88833 
Loop time of 1785.71 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 496.029 hours/ns, 0.560 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1785.3     | 1785.3     | 1785.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046767   | 0.046767   | 0.046767   |   0.0 |  0.00
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.35129    | 0.35129    | 0.35129    |   0.0 |  0.02
Other   |            | 0.03093    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  368000 ave 368000 max 368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46
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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -35388.973   -35388.973   -35642.145   -35642.145    244.85889    244.85889    194466.99    194466.99    154.88833    154.88833 
    2000   -35415.228   -35415.228   -35671.753   -35671.753    248.10142    248.10142    194231.71    194231.71    261.89075    261.89075 
Loop time of 1796.42 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 499.004 hours/ns, 0.557 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1795.9     | 1795.9     | 1795.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04636    | 0.04636    | 0.04636    |   0.0 |  0.00
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.38997    | 0.38997    | 0.38997    |   0.0 |  0.02
Other   |            | 0.05138    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372474 ave 372474 max 372474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372474
Ave neighs/atom = 46.5592
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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -35415.228   -35415.228   -35671.753   -35671.753    248.10142    248.10142    194231.71    194231.71    261.89075    261.89075 
    3000   -35401.828   -35401.828   -35658.928   -35658.928    248.65742    248.65742    194801.83    194801.83   -1161.6044   -1161.6044 
Loop time of 1794.65 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 498.513 hours/ns, 0.557 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1794.2     | 1794.2     | 1794.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046593   | 0.046593   | 0.046593   |   0.0 |  0.00
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.33003    | 0.33003    | 0.33003    |   0.0 |  0.02
Other   |            | 0.0309     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372266 ave 372266 max 372266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372266
Ave neighs/atom = 46.5333
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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -35401.828   -35401.828   -35658.928   -35658.928    248.65742    248.65742    194801.83    194801.83   -1161.6044   -1161.6044 
    4000   -35410.537   -35410.537   -35663.466   -35663.466    244.62406    244.62406    194348.22    194348.22    122.99173    122.99173 
Loop time of 1785.96 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 496.099 hours/ns, 0.560 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1785.5     | 1785.5     | 1785.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046207   | 0.046207   | 0.046207   |   0.0 |  0.00
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.35046    | 0.35046    | 0.35046    |   0.0 |  0.02
Other   |            | 0.03104    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372522 ave 372522 max 372522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372522
Ave neighs/atom = 46.5652
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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -35410.537   -35410.537   -35663.466   -35663.466    244.62406    244.62406    194348.22    194348.22    122.99173    122.99173 
    5000   -35400.222   -35400.222   -35674.525   -35674.525    265.29585    265.29585    194520.36    194520.36   -488.74554   -488.74554 
Loop time of 1804.48 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 501.244 hours/ns, 0.554 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1803.9     | 1803.9     | 1803.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13656    | 0.13656    | 0.13656    |   0.0 |  0.01
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38847    | 0.38847    | 0.38847    |   0.0 |  0.02
Other   |            | 0.05098    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372486 ave 372486 max 372486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372486
Ave neighs/atom = 46.5607
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 = 253.203591417589, Press = -239.466133914969
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -35400.222   -35400.222   -35674.525   -35674.525    265.29585    265.29585    194520.36    194520.36   -488.74554   -488.74554 
    6000   -35409.743   -35409.743   -35663.338   -35663.338    245.26731    245.26731    194365.78    194365.78    23.637938    23.637938 
Loop time of 1804.63 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 501.287 hours/ns, 0.554 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    | 1804.1     | 1804.1     | 1804.1     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069256   | 0.069256   | 0.069256   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.47708    | 0.47708    | 0.47708    |   0.0 |  0.03
Other   |            | 0.03093    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  371728 ave 371728 max 371728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371728
Ave neighs/atom = 46.466
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 = 253.257158310404, Press = 16.1794775588361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -35409.743   -35409.743   -35663.338   -35663.338    245.26731    245.26731    194365.78    194365.78    23.637938    23.637938 
    7000   -35402.942   -35402.942   -35668.349   -35668.349    256.69203    256.69203    194446.04    194446.04    -276.3158    -276.3158 
Loop time of 1795.28 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 498.689 hours/ns, 0.557 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1794.8     | 1794.8     | 1794.8     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066425   | 0.066425   | 0.066425   |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39829    | 0.39829    | 0.39829    |   0.0 |  0.02
Other   |            | 0.03134    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372620 ave 372620 max 372620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372620
Ave neighs/atom = 46.5775
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 = 253.252890397332, Press = -6.1904763112722
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -35402.942   -35402.942   -35668.349   -35668.349    256.69203    256.69203    194446.04    194446.04    -276.3158    -276.3158 
    8000   -35410.307   -35410.307   -35668.896   -35668.896     250.0972     250.0972    194386.28    194386.28   -142.15647   -142.15647 
Loop time of 1773.81 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 492.725 hours/ns, 0.564 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1773.3     | 1773.3     | 1773.3     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046236   | 0.046236   | 0.046236   |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39775    | 0.39775    | 0.39775    |   0.0 |  0.02
Other   |            | 0.05112    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372236 ave 372236 max 372236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372236
Ave neighs/atom = 46.5295
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 = 253.125906315126, Press = -2.70564123172242
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -35410.307   -35410.307   -35668.896   -35668.896     250.0972     250.0972    194386.28    194386.28   -142.15647   -142.15647 
    9000    -35402.21    -35402.21   -35666.863   -35666.863     255.9624     255.9624    194185.03    194185.03    597.97018    597.97018 
Loop time of 1809.65 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 502.681 hours/ns, 0.553 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1809       | 1809       | 1809       |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066016   | 0.066016   | 0.066016   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.51631    | 0.51631    | 0.51631    |   0.0 |  0.03
Other   |            | 0.031      |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372456 ave 372456 max 372456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372456
Ave neighs/atom = 46.557
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 = 253.216888492968, Press = -0.284370940788497
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -35402.21    -35402.21   -35666.863   -35666.863     255.9624     255.9624    194185.03    194185.03    597.97018    597.97018 
   10000    -35406.93    -35406.93   -35670.009   -35670.009    254.44065    254.44065    194469.96    194469.96   -391.53783   -391.53783 
Loop time of 1788.53 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 496.814 hours/ns, 0.559 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1788       | 1788       | 1788       |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095688   | 0.095688   | 0.095688   |   0.0 |  0.01
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.36801    | 0.36801    | 0.36801    |   0.0 |  0.02
Other   |            | 0.05112    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372248 ave 372248 max 372248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372248
Ave neighs/atom = 46.531
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 = 253.121810005154, Press = -5.71587450007236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -35406.93    -35406.93   -35670.009   -35670.009    254.44065    254.44065    194469.96    194469.96   -391.53783   -391.53783 
   11000   -35410.207   -35410.207   -35669.948   -35669.948    251.21176    251.21176    194209.37    194209.37    409.09796    409.09796 
Loop time of 1794.6 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 498.500 hours/ns, 0.557 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1794.1     | 1794.1     | 1794.1     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067672   | 0.067672   | 0.067672   |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40869    | 0.40869    | 0.40869    |   0.0 |  0.02
Other   |            | 0.03141    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372072 ave 372072 max 372072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372072
Ave neighs/atom = 46.509
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 = 253.217013288087, Press = -0.35960642293718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -35410.207   -35410.207   -35669.948   -35669.948    251.21176    251.21176    194209.37    194209.37    409.09796    409.09796 
   12000   -35398.683   -35398.683   -35661.112   -35661.112    253.81123    253.81123    194513.19    194513.19   -319.87007   -319.87007 
Loop time of 1792.55 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 497.929 hours/ns, 0.558 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1792.1     | 1792.1     | 1792.1     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046556   | 0.046556   | 0.046556   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.35832    | 0.35832    | 0.35832    |   0.0 |  0.02
Other   |            | 0.05116    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372194 ave 372194 max 372194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372194
Ave neighs/atom = 46.5243
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 = 253.222383851798, Press = -2.88109619709449
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -35398.683   -35398.683   -35661.112   -35661.112    253.81123    253.81123    194513.19    194513.19   -319.87007   -319.87007 
   13000   -35405.997   -35405.997    -35667.42    -35667.42    252.83881    252.83881    194347.65    194347.65    59.650999    59.650999 
Loop time of 1788.99 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 496.943 hours/ns, 0.559 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1788.5     | 1788.5     | 1788.5     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08649    | 0.08649    | 0.08649    |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.40703    | 0.40703    | 0.40703    |   0.0 |  0.02
Other   |            | 0.03099    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372374 ave 372374 max 372374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372374
Ave neighs/atom = 46.5468
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 = 253.265450277356, Press = 0.265070437404968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -35405.997   -35405.997    -35667.42    -35667.42    252.83881    252.83881    194347.65    194347.65    59.650999    59.650999 
   14000   -35406.602   -35406.602   -35670.843   -35670.843    255.56332    255.56332    194260.73    194260.73    244.72822    244.72822 
Loop time of 1783.53 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 495.426 hours/ns, 0.561 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1783       | 1783       | 1783       |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046322   | 0.046322   | 0.046322   |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40712    | 0.40712    | 0.40712    |   0.0 |  0.02
Other   |            | 0.06109    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372288 ave 372288 max 372288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372288
Ave neighs/atom = 46.536
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 = 253.269270917325, Press = -2.00832062067204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -35406.602   -35406.602   -35670.843   -35670.843    255.56332    255.56332    194260.73    194260.73    244.72822    244.72822 
   15000   -35412.983   -35412.983   -35672.808   -35672.808     251.2934     251.2934    194414.93    194414.93   -259.15643   -259.15643 
Loop time of 1782.05 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 495.015 hours/ns, 0.561 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1781.6     | 1781.6     | 1781.6     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046391   | 0.046391   | 0.046391   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.37833    | 0.37833    | 0.37833    |   0.0 |  0.02
Other   |            | 0.03098    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372340 ave 372340 max 372340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372340
Ave neighs/atom = 46.5425
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 = 253.198147523043, Press = -0.42694146625636
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -35412.983   -35412.983   -35672.808   -35672.808     251.2934     251.2934    194414.93    194414.93   -259.15643   -259.15643 
   16000   -35403.666   -35403.666   -35670.095   -35670.095    257.68005    257.68005     194277.5     194277.5    232.33626    232.33626 
Loop time of 1787.21 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 496.448 hours/ns, 0.560 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1786.7     | 1786.7     | 1786.7     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066329   | 0.066329   | 0.066329   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.37647    | 0.37647    | 0.37647    |   0.0 |  0.02
Other   |            | 0.03105    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372032 ave 372032 max 372032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372032
Ave neighs/atom = 46.504
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 = 253.195356076079, Press = -0.949564005796059
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -35403.666   -35403.666   -35670.095   -35670.095    257.68005    257.68005     194277.5     194277.5    232.33626    232.33626 
   17000    -35407.77    -35407.77   -35670.431   -35670.431    254.03564    254.03564    194472.38    194472.38   -308.46207   -308.46207 
Loop time of 1792.42 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 497.894 hours/ns, 0.558 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1791.9     | 1791.9     | 1791.9     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066407   | 0.066407   | 0.066407   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.43725    | 0.43725    | 0.43725    |   0.0 |  0.02
Other   |            | 0.05101    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372436 ave 372436 max 372436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372436
Ave neighs/atom = 46.5545
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 = 253.243165926914, Press = -0.588437276256957
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -35407.77    -35407.77   -35670.431   -35670.431    254.03564    254.03564    194472.38    194472.38   -308.46207   -308.46207 
   18000   -35403.068   -35403.068   -35663.959   -35663.959    252.32443    252.32443    194183.72    194183.72     649.8178     649.8178 
Loop time of 1799.14 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 499.760 hours/ns, 0.556 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1798.6     | 1798.6     | 1798.6     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046109   | 0.046109   | 0.046109   |   0.0 |  0.00
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.4328     | 0.4328     | 0.4328     |   0.0 |  0.02
Other   |            | 0.0308     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372162 ave 372162 max 372162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372162
Ave neighs/atom = 46.5202
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 = 253.278855495867, Press = -0.777687531747284
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -35403.068   -35403.068   -35663.959   -35663.959    252.32443    252.32443    194183.72    194183.72     649.8178     649.8178 
   19000    -35406.26    -35406.26   -35666.306   -35666.306    251.50682    251.50682    194551.16    194551.16   -537.89252   -537.89252 
Loop time of 1790.69 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 497.415 hours/ns, 0.558 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1790.2     | 1790.2     | 1790.2     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046618   | 0.046618   | 0.046618   |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40683    | 0.40683    | 0.40683    |   0.0 |  0.02
Other   |            | 0.03128    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372928 ave 372928 max 372928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372928
Ave neighs/atom = 46.616
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 = 253.270624859195, Press = -1.66296315380506
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -35406.26    -35406.26   -35666.306   -35666.306    251.50682    251.50682    194551.16    194551.16   -537.89252   -537.89252 
   20000   -35406.241   -35406.241   -35668.111   -35668.111    253.27172    253.27172    194388.54    194388.54   -51.350106   -51.350106 
Loop time of 1788.11 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 496.697 hours/ns, 0.559 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1787.6     | 1787.6     | 1787.6     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066761   | 0.066761   | 0.066761   |   0.0 |  0.00
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.41866    | 0.41866    | 0.41866    |   0.0 |  0.02
Other   |            | 0.03116    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372088 ave 372088 max 372088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372088
Ave neighs/atom = 46.511
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 = 253.235744206606, Press = 0.597795986333305
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -35406.241   -35406.241   -35668.111   -35668.111    253.27172    253.27172    194388.54    194388.54   -51.350106   -51.350106 
   21000   -35406.901   -35406.901    -35669.43    -35669.43    253.90828    253.90828     194238.9     194238.9    359.16403    359.16403 
Loop time of 1781.12 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 494.754 hours/ns, 0.561 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1780.6     | 1780.6     | 1780.6     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046585   | 0.046585   | 0.046585   |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41794    | 0.41794    | 0.41794    |   0.0 |  0.02
Other   |            | 0.03118    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372382 ave 372382 max 372382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372382
Ave neighs/atom = 46.5478
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 = 253.22415030377, Press = -0.993840089277322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -35406.901   -35406.901    -35669.43    -35669.43    253.90828    253.90828     194238.9     194238.9    359.16403    359.16403 
   22000   -35400.639   -35400.639   -35665.301   -35665.301    255.97138    255.97138    194449.73    194449.73   -176.00729   -176.00729 
Loop time of 1794.8 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 498.554 hours/ns, 0.557 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1794.3     | 1794.3     | 1794.3     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046603   | 0.046603   | 0.046603   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.35564    | 0.35564    | 0.35564    |   0.0 |  0.02
Other   |            | 0.05121    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372386 ave 372386 max 372386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372386
Ave neighs/atom = 46.5483
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 = 253.229589098268, Press = -0.802238000513154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -35400.639   -35400.639   -35665.301   -35665.301    255.97138    255.97138    194449.73    194449.73   -176.00729   -176.00729 
   23000   -35406.936   -35406.936   -35665.529   -35665.529    250.10123    250.10123    194363.94    194363.94    9.0514306    9.0514306 
Loop time of 1775.91 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 493.308 hours/ns, 0.563 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1775.4     | 1775.4     | 1775.4     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066539   | 0.066539   | 0.066539   |   0.0 |  0.00
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.35782    | 0.35782    | 0.35782    |   0.0 |  0.02
Other   |            | 0.05116    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372406 ave 372406 max 372406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372406
Ave neighs/atom = 46.5508
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 = 253.245796776571, Press = -0.297449433725728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -35406.936   -35406.936   -35665.529   -35665.529    250.10123    250.10123    194363.94    194363.94    9.0514306    9.0514306 
   24000   -35403.437   -35403.437   -35666.922   -35666.922    254.83203    254.83203    194409.54    194409.54    -98.57039    -98.57039 
Loop time of 1752.32 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 486.757 hours/ns, 0.571 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1751.8     | 1751.8     | 1751.8     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066406   | 0.066406   | 0.066406   |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39913    | 0.39913    | 0.39913    |   0.0 |  0.02
Other   |            | 0.03133    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372414 ave 372414 max 372414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372414
Ave neighs/atom = 46.5517
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 = 253.299477430781, Press = -0.490786212028327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -35403.437   -35403.437   -35666.922   -35666.922    254.83203    254.83203    194409.54    194409.54    -98.57039    -98.57039 
   25000   -35408.837   -35408.837   -35669.978   -35669.978     252.5655     252.5655    194402.58    194402.58   -157.87779   -157.87779 
Loop time of 1473.52 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.059 ns/day, 409.310 hours/ns, 0.679 timesteps/s
93.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1473.1     | 1473.1     | 1473.1     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04811    | 0.04811    | 0.04811    |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.29598    | 0.29598    | 0.29598    |   0.0 |  0.02
Other   |            | 0.03081    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372540 ave 372540 max 372540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372540
Ave neighs/atom = 46.5675
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 = 253.260990966719, Press = -0.501802730046043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -35408.837   -35408.837   -35669.978   -35669.978     252.5655     252.5655    194402.58    194402.58   -157.87779   -157.87779 
   26000    -35403.12    -35403.12   -35664.344   -35664.344    252.64646    252.64646    194515.89    194515.89   -371.20649   -371.20649 
Loop time of 1371.84 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.063 ns/day, 381.068 hours/ns, 0.729 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    | 1371.5     | 1371.5     | 1371.5     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046435   | 0.046435   | 0.046435   |   0.0 |  0.00
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.2974     | 0.2974     | 0.2974     |   0.0 |  0.02
Other   |            | 0.03105    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  372394 ave 372394 max 372394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372394
Ave neighs/atom = 46.5493
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
194370.851738461

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0