# 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 3.615000009536743*${_u_distance}
variable latticeconst_converted equal 3.615000009536743*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500000953674
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000473022 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Foiles_1985_Cu__MO_831121933939_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6337488848    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6337488848/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6337488848/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6337488848/(1*1*${_u_distance})
variable      V0_metal equal 47241.6337488848/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6337488848*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6337488848 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 6.95
  ghost atom cutoff = 6.95
  binsize = 3.475, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.95
      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   -14008.467   -14008.467       -14160       -14160       293.15       293.15    47241.634    47241.634    3425.9839    3425.9839 
    1000   -13842.476   -13842.476   -14001.582   -14001.582    307.80218    307.80218    48059.762    48059.762   -2043.7817   -2043.7817 
Loop time of 19.7002 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.386 ns/day, 5.472 hours/ns, 50.761 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.248     | 19.248     | 19.248     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10982    | 0.10982    | 0.10982    |   0.0 |  0.56
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.30251    | 0.30251    | 0.30251    |   0.0 |  1.54
Other   |            | 0.04025    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 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 
    1000   -13842.476   -13842.476   -14001.582   -14001.582    307.80218    307.80218    48059.762    48059.762   -2043.7817   -2043.7817 
    2000   -13857.634   -13857.634   -14008.639   -14008.639     292.1286     292.1286    47933.624    47933.624    547.41952    547.41952 
Loop time of 21.0585 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.103 ns/day, 5.850 hours/ns, 47.487 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.49      | 20.49      | 20.49      |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10086    | 0.10086    | 0.10086    |   0.0 |  0.48
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.41753    | 0.41753    | 0.41753    |   0.0 |  1.98
Other   |            | 0.05014    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  517550 ave 517550 max 517550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517550
Ave neighs/atom = 129.387
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) = 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 
    2000   -13857.634   -13857.634   -14008.639   -14008.639     292.1286     292.1286    47933.624    47933.624    547.41952    547.41952 
    3000   -13848.034   -13848.034   -13997.992   -13997.992    290.10339    290.10339     47959.74     47959.74    996.68197    996.68197 
Loop time of 20.3761 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.240 ns/day, 5.660 hours/ns, 49.077 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.974     | 19.974     | 19.974     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0796     | 0.0796     | 0.0796     |   0.0 |  0.39
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.30262    | 0.30262    | 0.30262    |   0.0 |  1.49
Other   |            | 0.02001    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  520340 ave 520340 max 520340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 520340
Ave neighs/atom = 130.085
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) = 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 
    3000   -13848.034   -13848.034   -13997.992   -13997.992    290.10339    290.10339     47959.74     47959.74    996.68197    996.68197 
    4000   -13856.845   -13856.845   -14004.555   -14004.555    285.75559    285.75559    47987.552    47987.552   -560.15485   -560.15485 
Loop time of 19.8459 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.354 ns/day, 5.513 hours/ns, 50.388 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.235     | 19.235     | 19.235     |   0.0 | 96.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13999    | 0.13999    | 0.13999    |   0.0 |  0.71
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.39024    | 0.39024    | 0.39024    |   0.0 |  1.97
Other   |            | 0.08019    |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  518462 ave 518462 max 518462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 518462
Ave neighs/atom = 129.615
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) = 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 
    4000   -13856.845   -13856.845   -14004.555   -14004.555    285.75559    285.75559    47987.552    47987.552   -560.15485   -560.15485 
    5000   -13849.061   -13849.061   -14004.112   -14004.112    299.95747    299.95747    47955.528    47955.528    465.19153    465.19153 
Loop time of 20.1349 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.291 ns/day, 5.593 hours/ns, 49.665 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.532     | 19.532     | 19.532     |   0.0 | 97.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16989    | 0.16989    | 0.16989    |   0.0 |  0.84
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35267    | 0.35267    | 0.35267    |   0.0 |  1.75
Other   |            | 0.08034    |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  519046 ave 519046 max 519046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 519046
Ave neighs/atom = 129.762
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 = 296.362466265345, Press = -183.825346782255
next a
jump SELF top
variable a loop 2000
run 1000
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 
    5000   -13849.061   -13849.061   -14004.112   -14004.112    299.95747    299.95747    47955.528    47955.528    465.19153    465.19153 
    6000   -13856.557   -13856.557   -14008.918   -14008.918    294.75271    294.75271    48000.754    48000.754   -1394.6334   -1394.6334 
Loop time of 18.9355 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.563 ns/day, 5.260 hours/ns, 52.811 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.448     | 18.448     | 18.448     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069564   | 0.069564   | 0.069564   |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35745    | 0.35745    | 0.35745    |   0.0 |  1.89
Other   |            | 0.06008    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  518878 ave 518878 max 518878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 518878
Ave neighs/atom = 129.72
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 = 293.309107059009, Press = -11.2255781325442
next a
jump SELF top
variable a loop 2000
run 1000
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 
    6000   -13856.557   -13856.557   -14008.918   -14008.918    294.75271    294.75271    48000.754    48000.754   -1394.6334   -1394.6334 
    7000   -13849.833   -13849.833   -14002.098   -14002.098    294.56712    294.56712    47920.239    47920.239     1621.142     1621.142 
Loop time of 18.8205 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.591 ns/day, 5.228 hours/ns, 53.134 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.363     | 18.363     | 18.363     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060087   | 0.060087   | 0.060087   |   0.0 |  0.32
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.37706    | 0.37706    | 0.37706    |   0.0 |  2.00
Other   |            | 0.02009    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  519240 ave 519240 max 519240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 519240
Ave neighs/atom = 129.81
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 = 293.341570275944, Press = -6.29018372793321
next a
jump SELF top
variable a loop 2000
run 1000
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 
    7000   -13849.833   -13849.833   -14002.098   -14002.098    294.56712    294.56712    47920.239    47920.239     1621.142     1621.142 
    8000    -13854.89    -13854.89   -14004.325   -14004.325     289.0934     289.0934    48037.426    48037.426   -2013.7966   -2013.7966 
Loop time of 20.577 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.199 ns/day, 5.716 hours/ns, 48.598 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.988     | 19.988     | 19.988     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060422   | 0.060422   | 0.060422   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4483     | 0.4483     | 0.4483     |   0.0 |  2.18
Other   |            | 0.08043    |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  519148 ave 519148 max 519148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 519148
Ave neighs/atom = 129.787
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 = 293.111011638507, Press = 0.236487916619339
next a
jump SELF top
variable a loop 2000
run 1000
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 
    8000    -13854.89    -13854.89   -14004.325   -14004.325     289.0934     289.0934    48037.426    48037.426   -2013.7966   -2013.7966 
    9000   -13851.191   -13851.191   -14004.548   -14004.548    296.67933    296.67933    47920.399    47920.399    1321.1067    1321.1067 
Loop time of 20.132 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.292 ns/day, 5.592 hours/ns, 49.672 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.684     | 19.684     | 19.684     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079679   | 0.079679   | 0.079679   |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34857    | 0.34857    | 0.34857    |   0.0 |  1.73
Other   |            | 0.02015    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  517642 ave 517642 max 517642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517642
Ave neighs/atom = 129.411
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 = 292.973416188698, Press = -11.7387009327607
next a
jump SELF top
variable a loop 2000
run 1000
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 
    9000   -13851.191   -13851.191   -14004.548   -14004.548    296.67933    296.67933    47920.399    47920.399    1321.1067    1321.1067 
   10000   -13853.489   -13853.489   -14006.399   -14006.399    295.81488    295.81488    47998.876    47998.876   -1055.3642   -1055.3642 
Loop time of 19.5226 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.426 ns/day, 5.423 hours/ns, 51.223 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.988     | 18.988     | 18.988     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11969    | 0.11969    | 0.11969    |   0.0 |  0.61
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.37442    | 0.37442    | 0.37442    |   0.0 |  1.92
Other   |            | 0.04019    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  519116 ave 519116 max 519116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 519116
Ave neighs/atom = 129.779
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 = 292.724240809506, Press = 2.30495144611603
next a
jump SELF top
variable a loop 2000
run 1000
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 
   10000   -13853.489   -13853.489   -14006.399   -14006.399    295.81488    295.81488    47998.876    47998.876   -1055.3642   -1055.3642 
   11000   -13844.186   -13844.186   -13999.815   -13999.815    301.07546    301.07546    47982.897    47982.897    173.71385    173.71385 
Loop time of 19.1984 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.500 ns/day, 5.333 hours/ns, 52.088 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.773     | 18.773     | 18.773     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097991   | 0.097991   | 0.097991   |   0.0 |  0.51
Output  | 7.081e-05  | 7.081e-05  | 7.081e-05  |   0.0 |  0.00
Modify  | 0.28721    | 0.28721    | 0.28721    |   0.0 |  1.50
Other   |            | 0.04025    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  518532 ave 518532 max 518532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 518532
Ave neighs/atom = 129.633
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 = 293.004485470204, Press = -0.762876451768731
next a
jump SELF top
variable a loop 2000
run 1000
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 
   11000   -13844.186   -13844.186   -13999.815   -13999.815    301.07546    301.07546    47982.897    47982.897    173.71385    173.71385 
   12000   -13855.245   -13855.245   -14005.355   -14005.355    290.39825    290.39825     47984.78     47984.78   -546.72417   -546.72417 
Loop time of 18.0954 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.775 ns/day, 5.026 hours/ns, 55.263 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.638     | 17.638     | 17.638     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073093   | 0.073093   | 0.073093   |   0.0 |  0.40
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34477    | 0.34477    | 0.34477    |   0.0 |  1.91
Other   |            | 0.03925    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  518182 ave 518182 max 518182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 518182
Ave neighs/atom = 129.546
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 = 293.175416169889, Press = -1.03464564527247
next a
jump SELF top
variable a loop 2000
run 1000
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 
   12000   -13855.245   -13855.245   -14005.355   -14005.355    290.39825    290.39825     47984.78     47984.78   -546.72417   -546.72417 
   13000   -13850.392   -13850.392   -14002.393   -14002.393    294.05523    294.05523    47939.616    47939.616    1050.4831    1050.4831 
Loop time of 19.4561 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.441 ns/day, 5.404 hours/ns, 51.398 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.998     | 18.998     | 18.998     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099209   | 0.099209   | 0.099209   |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31834    | 0.31834    | 0.31834    |   0.0 |  1.64
Other   |            | 0.04016    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  519134 ave 519134 max 519134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 519134
Ave neighs/atom = 129.784
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 = 293.283559538753, Press = -3.17175054123378
next a
jump SELF top
variable a loop 2000
run 1000
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 
   13000   -13850.392   -13850.392   -14002.393   -14002.393    294.05523    294.05523    47939.616    47939.616    1050.4831    1050.4831 
   14000   -13852.272   -13852.272   -14002.606   -14002.606    290.83273    290.83273    48013.429    48013.429   -1098.1911   -1098.1911 
Loop time of 18.7358 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.611 ns/day, 5.204 hours/ns, 53.374 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.253     | 18.253     | 18.253     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11984    | 0.11984    | 0.11984    |   0.0 |  0.64
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34329    | 0.34329    | 0.34329    |   0.0 |  1.83
Other   |            | 0.01997    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  518844 ave 518844 max 518844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 518844
Ave neighs/atom = 129.711
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 = 293.146597800512, Press = 5.31637238219266
next a
jump SELF top
variable a loop 2000
run 1000
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 
   14000   -13852.272   -13852.272   -14002.606   -14002.606    290.83273    290.83273    48013.429    48013.429   -1098.1911   -1098.1911 
   15000   -13855.842   -13855.842   -14004.884   -14004.884    288.33171    288.33171    47958.705    47958.705    141.92014    141.92014 
Loop time of 18.268 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.730 ns/day, 5.074 hours/ns, 54.741 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    | 17.822     | 17.822     | 17.822     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099628   | 0.099628   | 0.099628   |   0.0 |  0.55
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30622    | 0.30622    | 0.30622    |   0.0 |  1.68
Other   |            | 0.03995    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  517684 ave 517684 max 517684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517684
Ave neighs/atom = 129.421
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 = 293.12030878286, Press = -4.0233147123083
next a
jump SELF top
variable a loop 2000
run 1000
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 
   15000   -13855.842   -13855.842   -14004.884   -14004.884    288.33171    288.33171    47958.705    47958.705    141.92014    141.92014 
   16000   -13853.372   -13853.372   -14005.267   -14005.267    293.85118    293.85118    47943.757    47943.757    584.85552    584.85552 
Loop time of 16.8511 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.127 ns/day, 4.681 hours/ns, 59.343 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.465     | 16.465     | 16.465     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059311   | 0.059311   | 0.059311   |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30672    | 0.30672    | 0.30672    |   0.0 |  1.82
Other   |            | 0.01996    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  518986 ave 518986 max 518986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 518986
Ave neighs/atom = 129.746
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 = 293.002069616216, Press = 0.704328034368249
next a
jump SELF top
variable a loop 2000
run 1000
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 
   16000   -13853.372   -13853.372   -14005.267   -14005.267    293.85118    293.85118    47943.757    47943.757    584.85552    584.85552 
   17000   -13854.253   -13854.253   -14003.928   -14003.928     289.5567     289.5567    48005.684    48005.684   -1050.8857   -1050.8857 
Loop time of 18.4096 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.693 ns/day, 5.114 hours/ns, 54.319 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.862     | 17.862     | 17.862     |   0.0 | 97.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09963    | 0.09963    | 0.09963    |   0.0 |  0.54
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36744    | 0.36744    | 0.36744    |   0.0 |  2.00
Other   |            | 0.08013    |            |       |  0.44

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  519524 ave 519524 max 519524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 519524
Ave neighs/atom = 129.881
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 = 293.021562197936, Press = -2.69366474030386
next a
jump SELF top
variable a loop 2000
run 1000
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 
   17000   -13854.253   -13854.253   -14003.928   -14003.928     289.5567     289.5567    48005.684    48005.684   -1050.8857   -1050.8857 
   18000   -13849.145   -13849.145   -14001.033   -14001.033    293.83812    293.83812    47902.837    47902.837    2242.3998    2242.3998 
Loop time of 17.935 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.817 ns/day, 4.982 hours/ns, 55.757 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    | 17.529     | 17.529     | 17.529     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1198     | 0.1198     | 0.1198     |   0.0 |  0.67
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26569    | 0.26569    | 0.26569    |   0.0 |  1.48
Other   |            | 0.02009    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  518292 ave 518292 max 518292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 518292
Ave neighs/atom = 129.573
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 = 293.142362513389, Press = -0.97864056836998
next a
jump SELF top
variable a loop 2000
run 1000
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 
   18000   -13849.145   -13849.145   -14001.033   -14001.033    293.83812    293.83812    47902.837    47902.837    2242.3998    2242.3998 
   19000   -13849.601   -13849.601   -14002.156   -14002.156    295.12794    295.12794    48063.183    48063.183   -2420.8535   -2420.8535 
Loop time of 18.0001 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.800 ns/day, 5.000 hours/ns, 55.555 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    | 17.422     | 17.422     | 17.422     |   0.0 | 96.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08029    | 0.08029    | 0.08029    |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45732    | 0.45732    | 0.45732    |   0.0 |  2.54
Other   |            | 0.04024    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  519306 ave 519306 max 519306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 519306
Ave neighs/atom = 129.827
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 = 293.19511222488, Press = 0.574923198623398
next a
jump SELF top
variable a loop 2000
run 1000
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 
   19000   -13849.601   -13849.601   -14002.156   -14002.156    295.12794    295.12794    48063.183    48063.183   -2420.8535   -2420.8535 
   20000   -13853.746   -13853.746   -14004.254   -14004.254    291.16794    291.16794    47939.467    47939.467     766.9909     766.9909 
Loop time of 17.0058 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.081 ns/day, 4.724 hours/ns, 58.803 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    | 16.537     | 16.537     | 16.537     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059716   | 0.059716   | 0.059716   |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36547    | 0.36547    | 0.36547    |   0.0 |  2.15
Other   |            | 0.0437     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  517416 ave 517416 max 517416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517416
Ave neighs/atom = 129.354
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 = 293.130434249788, Press = -2.10984004617473
next a
jump SELF top
variable a loop 2000
run 1000
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 
   20000   -13853.746   -13853.746   -14004.254   -14004.254    291.16794    291.16794    47939.467    47939.467     766.9909     766.9909 
   21000   -13850.834   -13850.834   -14003.618   -14003.618    295.57159    295.57159    47980.839    47980.839   -211.24195   -211.24195 
Loop time of 17.302 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.994 ns/day, 4.806 hours/ns, 57.797 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.846     | 16.846     | 16.846     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079332   | 0.079332   | 0.079332   |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31684    | 0.31684    | 0.31684    |   0.0 |  1.83
Other   |            | 0.06015    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  518862 ave 518862 max 518862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 518862
Ave neighs/atom = 129.715
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 = 293.043985029003, Press = 1.96649211357403
next a
jump SELF top
variable a loop 2000
run 1000
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 
   21000   -13850.834   -13850.834   -14003.618   -14003.618    295.57159    295.57159    47980.839    47980.839   -211.24195   -211.24195 
   22000   -13852.099   -13852.099   -14002.359   -14002.359    290.68962    290.68962    47966.187    47966.187    213.02835    213.02835 
Loop time of 14.6288 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.906 ns/day, 4.064 hours/ns, 68.358 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.259     | 14.259     | 14.259     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059682   | 0.059682   | 0.059682   |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26959    | 0.26959    | 0.26959    |   0.0 |  1.84
Other   |            | 0.04029    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  518458 ave 518458 max 518458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 518458
Ave neighs/atom = 129.614
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 = 292.984081140161, Press = -1.30733121672127
next a
jump SELF top
variable a loop 2000
run 1000
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 
   22000   -13852.099   -13852.099   -14002.359   -14002.359    290.68962    290.68962    47966.187    47966.187    213.02835    213.02835 
   23000   -13854.272   -13854.272   -14006.049   -14006.049    293.62188    293.62188    47961.038    47961.038    72.949779    72.949779 
Loop time of 16.507 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.234 ns/day, 4.585 hours/ns, 60.580 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.092     | 16.092     | 16.092     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11973    | 0.11973    | 0.11973    |   0.0 |  0.73
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.27497    | 0.27497    | 0.27497    |   0.0 |  1.67
Other   |            | 0.01992    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  518842 ave 518842 max 518842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 518842
Ave neighs/atom = 129.71
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 = 293.009618097673, Press = -0.360548104130624
next a
jump SELF top
variable a loop 2000
run 1000
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 
   23000   -13854.272   -13854.272   -14006.049   -14006.049    293.62188    293.62188    47961.038    47961.038    72.949779    72.949779 
   24000   -13849.752   -13849.752   -14003.589   -14003.589    297.60806    297.60806    48011.851    48011.851   -1077.9804   -1077.9804 
Loop time of 14.0122 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.166 ns/day, 3.892 hours/ns, 71.366 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.489     | 13.489     | 13.489     |   0.0 | 96.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079437   | 0.079437   | 0.079437   |   0.0 |  0.57
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40333    | 0.40333    | 0.40333    |   0.0 |  2.88
Other   |            | 0.03996    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  519604 ave 519604 max 519604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 519604
Ave neighs/atom = 129.901
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 = 293.006267088584, Press = 0.368928674412156
next a
jump SELF top
variable a loop 2000
run 1000
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 
   24000   -13849.752   -13849.752   -14003.589   -14003.589    297.60806    297.60806    48011.851    48011.851   -1077.9804   -1077.9804 
   25000   -13851.904   -13851.904   -14003.671   -14003.671    293.60368    293.60368    47932.647    47932.647    1097.0836    1097.0836 
Loop time of 15.3561 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.626 ns/day, 4.266 hours/ns, 65.121 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.932     | 14.932     | 14.932     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079381   | 0.079381   | 0.079381   |   0.0 |  0.52
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32513    | 0.32513    | 0.32513    |   0.0 |  2.12
Other   |            | 0.01995    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  518684 ave 518684 max 518684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 518684
Ave neighs/atom = 129.671
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 = 293.106300405145, Press = -2.82975282128831
next a
jump SELF top
variable a loop 2000
run 1000
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 
   25000   -13851.904   -13851.904   -14003.671   -14003.671    293.60368    293.60368    47932.647    47932.647    1097.0836    1097.0836 
   26000    -13852.55    -13852.55   -14003.039   -14003.039    291.13208    291.13208    47970.407    47970.407    36.488601    36.488601 
Loop time of 14.6481 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.898 ns/day, 4.069 hours/ns, 68.268 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.244     | 14.244     | 14.244     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039293   | 0.039293   | 0.039293   |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34534    | 0.34534    | 0.34534    |   0.0 |  2.36
Other   |            | 0.01997    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  519516 ave 519516 max 519516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 519516
Ave neighs/atom = 129.879
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 = 293.107528790744, Press = 1.33979956025054
next a
jump SELF top
variable a loop 2000
run 1000
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 
   26000    -13852.55    -13852.55   -14003.039   -14003.039    291.13208    291.13208    47970.407    47970.407    36.488601    36.488601 
   27000   -13848.205   -13848.205   -14000.659   -14000.659    294.93225    294.93225    48004.699    48004.699   -569.85067   -569.85067 
Loop time of 16.2735 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.309 ns/day, 4.520 hours/ns, 61.450 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.877     | 15.877     | 15.877     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079535   | 0.079535   | 0.079535   |   0.0 |  0.49
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24495    | 0.24495    | 0.24495    |   0.0 |  1.51
Other   |            | 0.07202    |            |       |  0.44

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  519070 ave 519070 max 519070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 519070
Ave neighs/atom = 129.768
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 = 293.212232036278, Press = -2.78816110634512
next a
jump SELF top
variable a loop 2000
run 1000
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 
   27000   -13848.205   -13848.205   -14000.659   -14000.659    294.93225    294.93225    48004.699    48004.699   -569.85067   -569.85067 
   28000   -13854.073   -13854.073   -14004.692   -14004.692    291.38378    291.38378    47917.583    47917.583    1403.0174    1403.0174 
Loop time of 16.2955 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.302 ns/day, 4.527 hours/ns, 61.367 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.928     | 15.928     | 15.928     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059681   | 0.059681   | 0.059681   |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28701    | 0.28701    | 0.28701    |   0.0 |  1.76
Other   |            | 0.02038    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  518568 ave 518568 max 518568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 518568
Ave neighs/atom = 129.642
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 = 293.239383682819, Press = 1.04105222235129
next a
jump SELF top
variable a loop 2000
run 1000
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 
   28000   -13854.073   -13854.073   -14004.692   -14004.692    291.38378    291.38378    47917.583    47917.583    1403.0174    1403.0174 
   29000   -13854.798   -13854.798    -14004.55    -14004.55     289.7051     289.7051    48010.503    48010.503   -1227.7814   -1227.7814 
Loop time of 15.3022 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.646 ns/day, 4.251 hours/ns, 65.350 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.826     | 14.826     | 14.826     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059447   | 0.059447   | 0.059447   |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34644    | 0.34644    | 0.34644    |   0.0 |  2.26
Other   |            | 0.07024    |            |       |  0.46

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  520152 ave 520152 max 520152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 520152
Ave neighs/atom = 130.038
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 = 293.268681104334, Press = -1.69252841408205
next a
jump SELF top
variable a loop 2000
run 1000
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 
   29000   -13854.798   -13854.798    -14004.55    -14004.55     289.7051     289.7051    48010.503    48010.503   -1227.7814   -1227.7814 
   30000   -13853.838   -13853.838   -14002.187   -14002.187    286.98974    286.98974    47950.124    47950.124     673.0815     673.0815 
Loop time of 13.5851 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.360 ns/day, 3.774 hours/ns, 73.610 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.146     | 13.146     | 13.146     |   0.0 | 96.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10023    | 0.10023    | 0.10023    |   0.0 |  0.74
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27773    | 0.27773    | 0.27773    |   0.0 |  2.04
Other   |            | 0.06113    |            |       |  0.45

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  518698 ave 518698 max 518698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 518698
Ave neighs/atom = 129.674
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
47970.6548564995

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0