# 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 3.6149601638317113*${_u_distance}
variable latticeconst_converted equal 3.6149601638317113*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61496016383171
Lattice spacing in x,y,z = 3.61496 3.61496 3.61496
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1496 36.1496 36.1496)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000519037 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_ZhouWadleyJohnson_2001NISTretabulation_CuTa__MO_950828638160_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 47240.071628179    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.071628179/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.071628179/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.071628179/(1*1*${_u_distance})
variable      V0_metal equal 47240.071628179/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47240.071628179*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47240.071628179 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 8.39534
  ghost atom cutoff = 8.39534
  binsize = 4.19767, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.39534
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13987.771   -13987.771    -14159.98    -14159.98       333.15       333.15    47240.072    47240.072    3893.7242    3893.7242 
    1000   -13789.972   -13789.972   -13968.485   -13968.485     345.3453     345.3453    48738.754    48738.754    -987.3805    -987.3805 
Loop time of 24.9261 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.466 ns/day, 6.924 hours/ns, 40.119 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.565     | 24.565     | 24.565     |   0.0 | 98.55
Neigh   | 0.022671   | 0.022671   | 0.022671   |   0.0 |  0.09
Comm    | 0.072987   | 0.072987   | 0.072987   |   0.0 |  0.29
Output  | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 |   0.0 |  0.00
Modify  | 0.20421    | 0.20421    | 0.20421    |   0.0 |  0.82
Other   |            | 0.06119    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  804744 ave 804744 max 804744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804744
Ave neighs/atom = 201.186
Neighbor list builds = 1
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13789.972   -13789.972   -13968.485   -13968.485     345.3453     345.3453    48738.754    48738.754    -987.3805    -987.3805 
    2000   -13811.262   -13811.262   -13979.755   -13979.755    325.96131    325.96131    48635.891    48635.891   -734.63242   -734.63242 
Loop time of 23.5236 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.673 ns/day, 6.534 hours/ns, 42.510 timesteps/s
68.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.208     | 23.208     | 23.208     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05288    | 0.05288    | 0.05288    |   0.0 |  0.22
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.22167    | 0.22167    | 0.22167    |   0.0 |  0.94
Other   |            | 0.04146    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  804042 ave 804042 max 804042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804042
Ave neighs/atom = 201.011
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13811.262   -13811.262   -13979.755   -13979.755    325.96131    325.96131    48635.891    48635.891   -734.63242   -734.63242 
    3000   -13798.047   -13798.047   -13972.001   -13972.001    336.52726    336.52726    48624.696    48624.696    1274.9533    1274.9533 
Loop time of 21.0341 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.108 ns/day, 5.843 hours/ns, 47.542 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    | 20.676     | 20.676     | 20.676     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072928   | 0.072928   | 0.072928   |   0.0 |  0.35
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.26347    | 0.26347    | 0.26347    |   0.0 |  1.25
Other   |            | 0.02147    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  805148 ave 805148 max 805148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805148
Ave neighs/atom = 201.287
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13798.047   -13798.047   -13972.001   -13972.001    336.52726    336.52726    48624.696    48624.696    1274.9533    1274.9533 
    4000   -13806.808   -13806.808   -13976.556   -13976.556    328.38883    328.38883    48585.914    48585.914    1535.2238    1535.2238 
Loop time of 19.195 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.501 ns/day, 5.332 hours/ns, 52.097 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.92      | 18.92      | 18.92      |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052847   | 0.052847   | 0.052847   |   0.0 |  0.28
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.18083    | 0.18083    | 0.18083    |   0.0 |  0.94
Other   |            | 0.04143    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  805378 ave 805378 max 805378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805378
Ave neighs/atom = 201.345
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13806.808   -13806.808   -13976.556   -13976.556    328.38883    328.38883    48585.914    48585.914    1535.2238    1535.2238 
    5000   -13800.803   -13800.803   -13975.518   -13975.518    337.99891    337.99891    48661.664    48661.664   -228.74997   -228.74997 
Loop time of 28.1013 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.075 ns/day, 7.806 hours/ns, 35.585 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.623     | 27.623     | 27.623     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11317    | 0.11317    | 0.11317    |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30318    | 0.30318    | 0.30318    |   0.0 |  1.08
Other   |            | 0.06183    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  805754 ave 805754 max 805754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805754
Ave neighs/atom = 201.439
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 = 337.02309339804, Press = -401.460519341165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13800.803   -13800.803   -13975.518   -13975.518    337.99891    337.99891    48661.664    48661.664   -228.74997   -228.74997 
    6000   -13802.935   -13802.935   -13975.823   -13975.823    334.46407    334.46407    48655.414    48655.414   -564.72636   -564.72636 
Loop time of 32.9718 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.620 ns/day, 9.159 hours/ns, 30.329 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.51      | 32.51      | 32.51      |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14235    | 0.14235    | 0.14235    |   0.0 |  0.43
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29796    | 0.29796    | 0.29796    |   0.0 |  0.90
Other   |            | 0.02164    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  805134 ave 805134 max 805134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805134
Ave neighs/atom = 201.284
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 = 332.956328707206, Press = -13.1131324663961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13802.935   -13802.935   -13975.823   -13975.823    334.46407    334.46407    48655.414    48655.414   -564.72636   -564.72636 
    7000   -13800.489   -13800.489   -13973.513   -13973.513    334.72693    334.72693    48703.894    48703.894   -1082.4795   -1082.4795 
Loop time of 32.9125 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.625 ns/day, 9.142 hours/ns, 30.384 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.3       | 32.3       | 32.3       |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11274    | 0.11274    | 0.11274    |   0.0 |  0.34
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.45796    | 0.45796    | 0.45796    |   0.0 |  1.39
Other   |            | 0.04135    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  805176 ave 805176 max 805176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805176
Ave neighs/atom = 201.294
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 = 333.375148351225, Press = 4.69192945534597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13800.489   -13800.489   -13973.513   -13973.513    334.72693    334.72693    48703.894    48703.894   -1082.4795   -1082.4795 
    8000   -13804.728   -13804.728   -13976.825   -13976.825    332.93319    332.93319    48691.222    48691.222   -1502.1816   -1502.1816 
Loop time of 33.6148 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.570 ns/day, 9.337 hours/ns, 29.749 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    | 32.991     | 32.991     | 32.991     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17326    | 0.17326    | 0.17326    |   0.0 |  0.52
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38861    | 0.38861    | 0.38861    |   0.0 |  1.16
Other   |            | 0.06157    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  804768 ave 804768 max 804768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804768
Ave neighs/atom = 201.192
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 = 333.090789761499, Press = 8.28132035762659
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13804.728   -13804.728   -13976.825   -13976.825    332.93319    332.93319    48691.222    48691.222   -1502.1816   -1502.1816 
    9000   -13799.605   -13799.605   -13971.087   -13971.087    331.74505    331.74505    48681.362    48681.362   -251.38977   -251.38977 
Loop time of 32.9462 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.622 ns/day, 9.152 hours/ns, 30.353 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.445     | 32.445     | 32.445     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1124     | 0.1124     | 0.1124     |   0.0 |  0.34
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.34774    | 0.34774    | 0.34774    |   0.0 |  1.06
Other   |            | 0.04129    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  804558 ave 804558 max 804558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804558
Ave neighs/atom = 201.139
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 = 333.189734229691, Press = -1.20976871173487
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13799.605   -13799.605   -13971.087   -13971.087    331.74505    331.74505    48681.362    48681.362   -251.38977   -251.38977 
   10000   -13800.688   -13800.688   -13973.564   -13973.564    334.44027    334.44027    48726.973    48726.973   -1540.4675   -1540.4675 
Loop time of 32.439 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.663 ns/day, 9.011 hours/ns, 30.827 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    | 31.906     | 31.906     | 31.906     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12272    | 0.12272    | 0.12272    |   0.0 |  0.38
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.34854    | 0.34854    | 0.34854    |   0.0 |  1.07
Other   |            | 0.06138    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  804770 ave 804770 max 804770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804770
Ave neighs/atom = 201.192
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 = 333.229437585693, Press = -11.4106888370279
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13800.688   -13800.688   -13973.564   -13973.564    334.44027    334.44027    48726.973    48726.973   -1540.4675   -1540.4675 
   11000   -13805.952   -13805.952   -13979.336   -13979.336    335.42237    335.42237    48629.378    48629.378   -165.77971   -165.77971 
Loop time of 32.0884 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.693 ns/day, 8.913 hours/ns, 31.164 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.526     | 31.526     | 31.526     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17275    | 0.17275    | 0.17275    |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32857    | 0.32857    | 0.32857    |   0.0 |  1.02
Other   |            | 0.06137    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  804420 ave 804420 max 804420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804420
Ave neighs/atom = 201.105
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 = 333.128824208442, Press = -1.01072739427514
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13805.952   -13805.952   -13979.336   -13979.336    335.42237    335.42237    48629.378    48629.378   -165.77971   -165.77971 
   12000   -13801.567   -13801.567   -13972.525   -13972.525    330.73041    330.73041    48628.622    48628.622    743.41088    743.41088 
Loop time of 32.2948 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.675 ns/day, 8.971 hours/ns, 30.965 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.713     | 31.713     | 31.713     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072702   | 0.072702   | 0.072702   |   0.0 |  0.23
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48805    | 0.48805    | 0.48805    |   0.0 |  1.51
Other   |            | 0.02146    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  805136 ave 805136 max 805136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805136
Ave neighs/atom = 201.284
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 = 333.052006413771, Press = -2.88312629467684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13801.567   -13801.567   -13972.525   -13972.525    330.73041    330.73041    48628.622    48628.622    743.41088    743.41088 
   13000   -13803.866   -13803.866   -13973.808   -13973.808    328.76412    328.76412    48684.031    48684.031    -830.6512    -830.6512 
Loop time of 32.3858 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.668 ns/day, 8.996 hours/ns, 30.878 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.843     | 31.843     | 31.843     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092928   | 0.092928   | 0.092928   |   0.0 |  0.29
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.3879     | 0.3879     | 0.3879     |   0.0 |  1.20
Other   |            | 0.06144    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  805444 ave 805444 max 805444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805444
Ave neighs/atom = 201.361
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 = 332.990059216479, Press = -6.29392242090774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13803.866   -13803.866   -13973.808   -13973.808    328.76412    328.76412    48684.031    48684.031    -830.6512    -830.6512 
   14000   -13800.118   -13800.118   -13976.923   -13976.923    342.04136    342.04136    48690.171    48690.171   -1077.6187   -1077.6187 
Loop time of 32.2883 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.676 ns/day, 8.969 hours/ns, 30.971 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.813     | 31.813     | 31.813     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092924   | 0.092924   | 0.092924   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34147    | 0.34147    | 0.34147    |   0.0 |  1.06
Other   |            | 0.04124    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  804800 ave 804800 max 804800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804800
Ave neighs/atom = 201.2
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 = 333.002728125462, Press = -3.78283404733448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13800.118   -13800.118   -13976.923   -13976.923    342.04136    342.04136    48690.171    48690.171   -1077.6187   -1077.6187 
   15000   -13800.427   -13800.427   -13976.168   -13976.168    339.98126    339.98126      48686.1      48686.1   -1162.5777   -1162.5777 
Loop time of 38.6301 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.237 ns/day, 10.731 hours/ns, 25.887 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.068     | 38.068     | 38.068     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17274    | 0.17274    | 0.17274    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34759    | 0.34759    | 0.34759    |   0.0 |  0.90
Other   |            | 0.04135    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  804656 ave 804656 max 804656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804656
Ave neighs/atom = 201.164
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 = 333.020991102175, Press = 1.84738897444023
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13800.427   -13800.427   -13976.168   -13976.168    339.98126    339.98126      48686.1      48686.1   -1162.5777   -1162.5777 
   16000   -13811.287   -13811.287    -13978.48    -13978.48    323.44673    323.44673    48653.411    48653.411   -922.75766   -922.75766 
Loop time of 41.5933 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.077 ns/day, 11.554 hours/ns, 24.042 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.92      | 40.92      | 40.92      |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09311    | 0.09311    | 0.09311    |   0.0 |  0.22
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.53857    | 0.53857    | 0.53857    |   0.0 |  1.29
Other   |            | 0.0416     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  804966 ave 804966 max 804966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804966
Ave neighs/atom = 201.242
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 = 332.816575812416, Press = -2.90133149584159
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13811.287   -13811.287    -13978.48    -13978.48    323.44673    323.44673    48653.411    48653.411   -922.75766   -922.75766 
   17000   -13800.464   -13800.464   -13970.595   -13970.595     329.1294     329.1294    48740.692    48740.692   -1941.7558   -1941.7558 
Loop time of 42.759 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.021 ns/day, 11.878 hours/ns, 23.387 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.138     | 42.138     | 42.138     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12301    | 0.12301    | 0.12301    |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47725    | 0.47725    | 0.47725    |   0.0 |  1.12
Other   |            | 0.02119    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  804814 ave 804814 max 804814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804814
Ave neighs/atom = 201.203
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 = 332.722589999382, Press = 2.39195428006244
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13800.464   -13800.464   -13970.595   -13970.595     329.1294     329.1294    48740.692    48740.692   -1941.7558   -1941.7558 
   18000   -13803.535   -13803.535   -13973.216   -13973.216    328.25842    328.25842    48704.974    48704.974   -1336.3763   -1336.3763 
Loop time of 41.1892 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.098 ns/day, 11.441 hours/ns, 24.278 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.567     | 40.567     | 40.567     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11351    | 0.11351    | 0.11351    |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.45656    | 0.45656    | 0.45656    |   0.0 |  1.11
Other   |            | 0.05162    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  804270 ave 804270 max 804270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804270
Ave neighs/atom = 201.067
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 = 332.835937447392, Press = -0.155469247170798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13803.535   -13803.535   -13973.216   -13973.216    328.25842    328.25842    48704.974    48704.974   -1336.3763   -1336.3763 
   19000   -13798.598   -13798.598   -13970.528   -13970.528    332.61013    332.61013    48626.024    48626.024    1292.9052    1292.9052 
Loop time of 42.2966 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.043 ns/day, 11.749 hours/ns, 23.643 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.538     | 41.538     | 41.538     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19334    | 0.19334    | 0.19334    |   0.0 |  0.46
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.50367    | 0.50367    | 0.50367    |   0.0 |  1.19
Other   |            | 0.06123    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  804664 ave 804664 max 804664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804664
Ave neighs/atom = 201.166
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 = 332.894500702261, Press = 1.01165109233181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13798.598   -13798.598   -13970.528   -13970.528    332.61013    332.61013    48626.024    48626.024    1292.9052    1292.9052 
   20000   -13800.805   -13800.805   -13972.248   -13972.248    331.66779    331.66779    48617.731    48617.731    1389.1752    1389.1752 
Loop time of 39.9678 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.162 ns/day, 11.102 hours/ns, 25.020 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.509     | 39.509     | 39.509     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093277   | 0.093277   | 0.093277   |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34375    | 0.34375    | 0.34375    |   0.0 |  0.86
Other   |            | 0.02149    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  805634 ave 805634 max 805634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805634
Ave neighs/atom = 201.409
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 = 332.852964034281, Press = -0.606583677219534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13800.805   -13800.805   -13972.248   -13972.248    331.66779    331.66779    48617.731    48617.731    1389.1752    1389.1752 
   21000   -13799.983   -13799.983   -13973.245   -13973.245    335.18666    335.18666    48630.906    48630.906    1024.5958    1024.5958 
Loop time of 40.4492 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.136 ns/day, 11.236 hours/ns, 24.722 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.717     | 39.717     | 39.717     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16352    | 0.16352    | 0.16352    |   0.0 |  0.40
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.52717    | 0.52717    | 0.52717    |   0.0 |  1.30
Other   |            | 0.04167    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  805788 ave 805788 max 805788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805788
Ave neighs/atom = 201.447
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 = 332.846025945279, Press = -0.948857876834343
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13799.983   -13799.983   -13973.245   -13973.245    335.18666    335.18666    48630.906    48630.906    1024.5958    1024.5958 
   22000   -13803.179   -13803.179   -13975.559   -13975.559    333.48202    333.48202    48641.453    48641.453     326.5621     326.5621 
Loop time of 38.2138 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.261 ns/day, 10.615 hours/ns, 26.169 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.625     | 37.625     | 37.625     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15333    | 0.15333    | 0.15333    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39451    | 0.39451    | 0.39451    |   0.0 |  1.03
Other   |            | 0.04133    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  805436 ave 805436 max 805436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805436
Ave neighs/atom = 201.359
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.857378461457, Press = -1.76078741315424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13803.179   -13803.179   -13975.559   -13975.559    333.48202    333.48202    48641.453    48641.453     326.5621     326.5621 
   23000   -13799.125   -13799.125   -13973.301   -13973.301     336.9546     336.9546    48695.252    48695.252   -993.20347   -993.20347 
Loop time of 35.8338 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.411 ns/day, 9.954 hours/ns, 27.907 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.292     | 35.292     | 35.292     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093443   | 0.093443   | 0.093443   |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40576    | 0.40576    | 0.40576    |   0.0 |  1.13
Other   |            | 0.04299    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  805168 ave 805168 max 805168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805168
Ave neighs/atom = 201.292
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 = 332.948570241612, Press = -1.16104605037957
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13799.125   -13799.125   -13973.301   -13973.301     336.9546     336.9546    48695.252    48695.252   -993.20347   -993.20347 
   24000   -13806.399   -13806.399   -13976.921   -13976.921    329.88661    329.88661    48658.874    48658.874   -688.42687   -688.42687 
Loop time of 33.0313 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.616 ns/day, 9.175 hours/ns, 30.274 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.452     | 32.452     | 32.452     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11335    | 0.11335    | 0.11335    |   0.0 |  0.34
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38457    | 0.38457    | 0.38457    |   0.0 |  1.16
Other   |            | 0.08135    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  804332 ave 804332 max 804332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804332
Ave neighs/atom = 201.083
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 = 332.98649624682, Press = 2.29758216807359
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13806.399   -13806.399   -13976.921   -13976.921    329.88661    329.88661    48658.874    48658.874   -688.42687   -688.42687 
   25000   -13804.011   -13804.011   -13975.906   -13975.906    332.54316    332.54316    48663.689    48663.689   -458.43025   -458.43025 
Loop time of 32.4324 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.664 ns/day, 9.009 hours/ns, 30.833 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.972     | 31.972     | 31.972     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13352    | 0.13352    | 0.13352    |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28557    | 0.28557    | 0.28557    |   0.0 |  0.88
Other   |            | 0.04135    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  804654 ave 804654 max 804654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804654
Ave neighs/atom = 201.163
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 = 333.035812121004, Press = 0.731798104503201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13804.011   -13804.011   -13975.906   -13975.906    332.54316    332.54316    48663.689    48663.689   -458.43025   -458.43025 
   26000   -13801.042   -13801.042   -13974.762   -13974.762    336.07134    336.07134    48648.607    48648.607    251.03702    251.03702 
Loop time of 30.5668 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.827 ns/day, 8.491 hours/ns, 32.715 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.178     | 30.178     | 30.178     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072594   | 0.072594   | 0.072594   |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27492    | 0.27492    | 0.27492    |   0.0 |  0.90
Other   |            | 0.04117    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  804878 ave 804878 max 804878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804878
Ave neighs/atom = 201.22
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 = 333.081308971962, Press = 0.878048845329861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13801.042   -13801.042   -13974.762   -13974.762    336.07134    336.07134    48648.607    48648.607    251.03702    251.03702 
   27000   -13805.327   -13805.327    -13976.94    -13976.94    331.99659    331.99659    48548.874    48548.874     2379.777     2379.777 
Loop time of 27.2373 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.172 ns/day, 7.566 hours/ns, 36.714 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.822     | 26.822     | 26.822     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092613   | 0.092613   | 0.092613   |   0.0 |  0.34
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.22517    | 0.22517    | 0.22517    |   0.0 |  0.83
Other   |            | 0.09725    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  805126 ave 805126 max 805126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805126
Ave neighs/atom = 201.281
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 = 333.1833453194, Press = 1.39951378668256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13805.327   -13805.327    -13976.94    -13976.94    331.99659    331.99659    48548.874    48548.874     2379.777     2379.777 
   28000   -13800.022   -13800.022   -13971.574   -13971.574     331.8785     331.8785    48607.539    48607.539    1881.7309    1881.7309 
Loop time of 28.463 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.036 ns/day, 7.906 hours/ns, 35.133 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.051     | 28.051     | 28.051     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053159   | 0.053159   | 0.053159   |   0.0 |  0.19
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31668    | 0.31668    | 0.31668    |   0.0 |  1.11
Other   |            | 0.04161    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  806274 ave 806274 max 806274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806274
Ave neighs/atom = 201.569
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 = 333.192998441578, Press = -1.08219305685741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13800.022   -13800.022   -13971.574   -13971.574     331.8785     331.8785    48607.539    48607.539    1881.7309    1881.7309 
   29000   -13804.682   -13804.682   -13976.102   -13976.102    331.62304    331.62304    48625.113    48625.113    586.13236    586.13236 
Loop time of 24.3258 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.552 ns/day, 6.757 hours/ns, 41.109 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.902     | 23.902     | 23.902     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10506    | 0.10506    | 0.10506    |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25692    | 0.25692    | 0.25692    |   0.0 |  1.06
Other   |            | 0.0614     |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  805574 ave 805574 max 805574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805574
Ave neighs/atom = 201.393
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
48650.0361881584

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0