# 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 3.5213917642831802*${_u_distance}
variable latticeconst_converted equal 3.5213917642831802*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139176428318
Lattice spacing in x,y,z = 3.52139 3.52139 3.52139
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2139 35.2139 35.2139)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000341892 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_078420412697_000-files/b'library.Ni_asadi.meam' Ni ./SM_078420412697_000-files/b'Ni_asadi.meam' Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9620060214    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9620060214/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9620060214/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9620060214/(1*1*${_u_distance})
variable      V0_metal equal 43665.9620060214/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9620060214*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9620060214 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17669.144   -17669.144       -17800       -17800       253.15       253.15    43665.962    43665.962    3200.8815    3200.8815 
    1000   -17530.499   -17530.499   -17660.845   -17660.845    252.16364    252.16364    44058.223    44058.223   -1339.2419   -1339.2419 
Loop time of 150.251 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.575 ns/day, 41.736 hours/ns, 6.656 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.61     | 149.61     | 149.61     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18015    | 0.18015    | 0.18015    |   0.0 |  0.12
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.43919    | 0.43919    | 0.43919    |   0.0 |  0.29
Other   |            | 0.02008    |            |       |  0.01

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:    156000 ave 156000 max 156000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17530.499   -17530.499   -17660.845   -17660.845    252.16364    252.16364    44058.223    44058.223   -1339.2419   -1339.2419 
    2000   -17537.346   -17537.346   -17671.831   -17671.831    260.16985    260.16985    44000.767    44000.767     320.0991     320.0991 
Loop time of 145.285 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.595 ns/day, 40.357 hours/ns, 6.883 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.83     | 144.83     | 144.83     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080572   | 0.080572   | 0.080572   |   0.0 |  0.06
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.33791    | 0.33791    | 0.33791    |   0.0 |  0.23
Other   |            | 0.04008    |            |       |  0.03

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:    156971 ave 156971 max 156971 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313942 ave 313942 max 313942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313942
Ave neighs/atom = 78.4855
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) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17537.346   -17537.346   -17671.831   -17671.831    260.16985    260.16985    44000.767    44000.767     320.0991     320.0991 
    3000   -17537.796   -17537.796   -17667.032   -17667.032     250.0161     250.0161    44009.652    44009.652    259.61992    259.61992 
Loop time of 140.375 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 38.993 hours/ns, 7.124 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.82     | 139.82     | 139.82     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12016    | 0.12016    | 0.12016    |   0.0 |  0.09
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.39327    | 0.39327    | 0.39327    |   0.0 |  0.28
Other   |            | 0.04031    |            |       |  0.03

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:    157010 ave 157010 max 157010 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314020 ave 314020 max 314020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314020
Ave neighs/atom = 78.505
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) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17537.796   -17537.796   -17667.032   -17667.032     250.0161     250.0161    44009.652    44009.652    259.61992    259.61992 
    4000   -17535.167   -17535.167    -17662.25    -17662.25    245.85079    245.85079    44018.288    44018.288    246.54326    246.54326 
Loop time of 134.743 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.641 ns/day, 37.429 hours/ns, 7.422 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.38     | 134.38     | 134.38     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040777   | 0.040777   | 0.040777   |   0.0 |  0.03
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.30144    | 0.30144    | 0.30144    |   0.0 |  0.22
Other   |            | 0.02       |            |       |  0.01

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:    156949 ave 156949 max 156949 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313898 ave 313898 max 313898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313898
Ave neighs/atom = 78.4745
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) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17535.167   -17535.167    -17662.25    -17662.25    245.85079    245.85079    44018.288    44018.288    246.54326    246.54326 
    5000   -17539.193   -17539.193   -17669.664   -17669.664    252.40662    252.40662    43989.487    43989.487    975.55725    975.55725 
Loop time of 130.561 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.662 ns/day, 36.267 hours/ns, 7.659 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    | 130.1      | 130.1      | 130.1      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11997    | 0.11997    | 0.11997    |   0.0 |  0.09
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.2986     | 0.2986     | 0.2986     |   0.0 |  0.23
Other   |            | 0.04005    |            |       |  0.03

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:    157021 ave 157021 max 157021 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314042 ave 314042 max 314042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314042
Ave neighs/atom = 78.5105
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 = 251.097662893264, Press = -498.346784556711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17539.193   -17539.193   -17669.664   -17669.664    252.40662    252.40662    43989.487    43989.487    975.55725    975.55725 
    6000   -17534.406   -17534.406   -17665.749   -17665.749    254.09127    254.09127    44070.664    44070.664   -2187.5146   -2187.5146 
Loop time of 126.515 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.683 ns/day, 35.143 hours/ns, 7.904 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.17     | 126.17     | 126.17     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040542   | 0.040542   | 0.040542   |   0.0 |  0.03
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28325    | 0.28325    | 0.28325    |   0.0 |  0.22
Other   |            | 0.02007    |            |       |  0.02

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:    156937 ave 156937 max 156937 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313874 ave 313874 max 313874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313874
Ave neighs/atom = 78.4685
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 = 252.846858820049, Press = -29.1989617699752
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17534.406   -17534.406   -17665.749   -17665.749    254.09127    254.09127    44070.664    44070.664   -2187.5146   -2187.5146 
    7000   -17538.388   -17538.388    -17666.39    -17666.39     247.6275     247.6275    43961.244    43961.244     2248.283     2248.283 
Loop time of 138.926 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.622 ns/day, 38.591 hours/ns, 7.198 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.6      | 138.6      | 138.6      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060448   | 0.060448   | 0.060448   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20472    | 0.20472    | 0.20472    |   0.0 |  0.15
Other   |            | 0.06008    |            |       |  0.04

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:    156926 ave 156926 max 156926 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313852 ave 313852 max 313852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313852
Ave neighs/atom = 78.463
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 = 252.990971643853, Press = 8.25624546204986
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17538.388   -17538.388    -17666.39    -17666.39     247.6275     247.6275    43961.244    43961.244     2248.283     2248.283 
    8000   -17536.632   -17536.632   -17666.325   -17666.325    250.90011    250.90011    44022.148    44022.148   -208.45777   -208.45777 
Loop time of 172.035 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.502 ns/day, 47.787 hours/ns, 5.813 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.49     | 171.49     | 171.49     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08032    | 0.08032    | 0.08032    |   0.0 |  0.05
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.41405    | 0.41405    | 0.41405    |   0.0 |  0.24
Other   |            | 0.05017    |            |       |  0.03

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:    156998 ave 156998 max 156998 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313996 ave 313996 max 313996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313996
Ave neighs/atom = 78.499
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 = 252.881800534095, Press = -18.5768294806955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17536.632   -17536.632   -17666.325   -17666.325    250.90011    250.90011    44022.148    44022.148   -208.45777   -208.45777 
    9000   -17540.336   -17540.336   -17672.459   -17672.459    255.60206    255.60206    44017.373    44017.373   -530.17106   -530.17106 
Loop time of 159.26 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.543 ns/day, 44.239 hours/ns, 6.279 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 158.68     | 158.68     | 158.68     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09975    | 0.09975    | 0.09975    |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.46502    | 0.46502    | 0.46502    |   0.0 |  0.29
Other   |            | 0.01999    |            |       |  0.01

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:    156940 ave 156940 max 156940 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313880 ave 313880 max 313880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313880
Ave neighs/atom = 78.47
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 = 252.491458986188, Press = -4.40863378207327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17540.336   -17540.336   -17672.459   -17672.459    255.60206    255.60206    44017.373    44017.373   -530.17106   -530.17106 
   10000   -17536.131   -17536.131   -17665.818   -17665.818    250.88837    250.88837    44006.832    44006.832    440.41955    440.41955 
Loop time of 163.589 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.528 ns/day, 45.441 hours/ns, 6.113 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.05     | 163.05     | 163.05     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079764   | 0.079764   | 0.079764   |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43445    | 0.43445    | 0.43445    |   0.0 |  0.27
Other   |            | 0.01991    |            |       |  0.01

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:    156863 ave 156863 max 156863 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313726 ave 313726 max 313726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313726
Ave neighs/atom = 78.4315
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 = 252.550661093665, Press = -6.86478094291153
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17536.131   -17536.131   -17665.818   -17665.818    250.88837    250.88837    44006.832    44006.832    440.41955    440.41955 
   11000   -17539.834   -17539.834   -17670.694   -17670.694    253.15928    253.15928    44018.373    44018.373   -376.83231   -376.83231 
Loop time of 160.103 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.540 ns/day, 44.473 hours/ns, 6.246 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    | 159.53     | 159.53     | 159.53     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1416     | 0.1416     | 0.1416     |   0.0 |  0.09
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41377    | 0.41377    | 0.41377    |   0.0 |  0.26
Other   |            | 0.02008    |            |       |  0.01

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:    156960 ave 156960 max 156960 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313920 ave 313920 max 313920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313920
Ave neighs/atom = 78.48
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 = 252.374932339597, Press = -6.13350192566288
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17539.834   -17539.834   -17670.694   -17670.694    253.15928    253.15928    44018.373    44018.373   -376.83231   -376.83231 
   12000   -17538.453   -17538.453   -17664.608   -17664.608    244.05569    244.05569    44009.752    44009.752    392.28499    392.28499 
Loop time of 160.658 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.538 ns/day, 44.627 hours/ns, 6.224 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 160.15     | 160.15     | 160.15     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14028    | 0.14028    | 0.14028    |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32365    | 0.32365    | 0.32365    |   0.0 |  0.20
Other   |            | 0.04001    |            |       |  0.02

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:    156912 ave 156912 max 156912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313824 ave 313824 max 313824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313824
Ave neighs/atom = 78.456
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 = 252.412959599516, Press = -1.89479265588769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17538.453   -17538.453   -17664.608   -17664.608    244.05569    244.05569    44009.752    44009.752    392.28499    392.28499 
   13000   -17535.523   -17535.523   -17665.375   -17665.375    251.20762    251.20762    43988.753    43988.753    1350.5635    1350.5635 
Loop time of 156.207 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.553 ns/day, 43.391 hours/ns, 6.402 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 155.73     | 155.73     | 155.73     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15715    | 0.15715    | 0.15715    |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30293    | 0.30293    | 0.30293    |   0.0 |  0.19
Other   |            | 0.02008    |            |       |  0.01

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:    156952 ave 156952 max 156952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313904 ave 313904 max 313904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313904
Ave neighs/atom = 78.476
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 = 252.457433593889, Press = -6.81329907710082
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17535.523   -17535.523   -17665.375   -17665.375    251.20762    251.20762    43988.753    43988.753    1350.5635    1350.5635 
   14000   -17536.898   -17536.898   -17667.668   -17667.668    252.98175    252.98175    44061.341    44061.341   -1938.5119   -1938.5119 
Loop time of 151.884 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.569 ns/day, 42.190 hours/ns, 6.584 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.39     | 151.39     | 151.39     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080941   | 0.080941   | 0.080941   |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39215    | 0.39215    | 0.39215    |   0.0 |  0.26
Other   |            | 0.02101    |            |       |  0.01

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:    156986 ave 156986 max 156986 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313972 ave 313972 max 313972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313972
Ave neighs/atom = 78.493
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 = 252.726353640221, Press = -3.38179403896392
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17536.898   -17536.898   -17667.668   -17667.668    252.98175    252.98175    44061.341    44061.341   -1938.5119   -1938.5119 
   15000   -17537.062   -17537.062   -17668.433   -17668.433    254.14503    254.14503    43972.741    43972.741    1744.8885    1744.8885 
Loop time of 148.84 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.580 ns/day, 41.344 hours/ns, 6.719 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    | 148.36     | 148.36     | 148.36     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078442   | 0.078442   | 0.078442   |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35728    | 0.35728    | 0.35728    |   0.0 |  0.24
Other   |            | 0.03999    |            |       |  0.03

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:    156917 ave 156917 max 156917 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313834 ave 313834 max 313834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313834
Ave neighs/atom = 78.4585
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 = 252.858471304873, Press = 0.43244053449723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17537.062   -17537.062   -17668.433   -17668.433    254.14503    254.14503    43972.741    43972.741    1744.8885    1744.8885 
   16000   -17540.365   -17540.365   -17670.572   -17670.572      251.894      251.894    44023.033    44023.033   -605.56051   -605.56051 
Loop time of 149.305 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.579 ns/day, 41.474 hours/ns, 6.698 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.73     | 148.73     | 148.73     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060077   | 0.060077   | 0.060077   |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.49701    | 0.49701    | 0.49701    |   0.0 |  0.33
Other   |            | 0.02       |            |       |  0.01

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:    156961 ave 156961 max 156961 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313922 ave 313922 max 313922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313922
Ave neighs/atom = 78.4805
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 = 252.959532978966, Press = -5.85367723493632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17540.365   -17540.365   -17670.572   -17670.572      251.894      251.894    44023.033    44023.033   -605.56051   -605.56051 
   17000    -17535.91    -17535.91   -17667.108   -17667.108    253.81126    253.81126    44025.379    44025.379   -308.65886   -308.65886 
Loop time of 148.465 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.582 ns/day, 41.240 hours/ns, 6.736 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.85     | 147.85     | 147.85     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11955    | 0.11955    | 0.11955    |   0.0 |  0.08
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43292    | 0.43292    | 0.43292    |   0.0 |  0.29
Other   |            | 0.06016    |            |       |  0.04

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:    156891 ave 156891 max 156891 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313782 ave 313782 max 313782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313782
Ave neighs/atom = 78.4455
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 = 252.948232998765, Press = 0.137084566161876
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -17535.91    -17535.91   -17667.108   -17667.108    253.81126    253.81126    44025.379    44025.379   -308.65886   -308.65886 
   18000   -17536.396   -17536.396   -17667.074   -17667.074    252.80406    252.80406    43990.575    43990.575    1096.4781    1096.4781 
Loop time of 147.756 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.585 ns/day, 41.043 hours/ns, 6.768 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.31     | 147.31     | 147.31     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079891   | 0.079891   | 0.079891   |   0.0 |  0.05
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31307    | 0.31307    | 0.31307    |   0.0 |  0.21
Other   |            | 0.05027    |            |       |  0.03

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:    156908 ave 156908 max 156908 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313816 ave 313816 max 313816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313816
Ave neighs/atom = 78.454
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 = 252.985931439432, Press = -4.58245275312794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17536.396   -17536.396   -17667.074   -17667.074    252.80406    252.80406    43990.575    43990.575    1096.4781    1096.4781 
   19000   -17536.086   -17536.086   -17667.923   -17667.923    255.04798    255.04798     44058.83     44058.83   -1794.2248   -1794.2248 
Loop time of 148.683 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.581 ns/day, 41.301 hours/ns, 6.726 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.15     | 148.15     | 148.15     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06773    | 0.06773    | 0.06773    |   0.0 |  0.05
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42373    | 0.42373    | 0.42373    |   0.0 |  0.28
Other   |            | 0.03997    |            |       |  0.03

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:    156931 ave 156931 max 156931 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313862 ave 313862 max 313862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313862
Ave neighs/atom = 78.4655
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.048979789695, Press = -2.12142225653719
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17536.086   -17536.086   -17667.923   -17667.923    255.04798    255.04798     44058.83     44058.83   -1794.2248   -1794.2248 
   20000   -17539.694   -17539.694   -17667.009   -17667.009    246.29967    246.29967    43976.748    43976.748     1565.706     1565.706 
Loop time of 149.954 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.576 ns/day, 41.654 hours/ns, 6.669 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.41     | 149.41     | 149.41     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059672   | 0.059672   | 0.059672   |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42305    | 0.42305    | 0.42305    |   0.0 |  0.28
Other   |            | 0.05998    |            |       |  0.04

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:    156911 ave 156911 max 156911 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313822 ave 313822 max 313822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313822
Ave neighs/atom = 78.4555
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.114833477275, Press = -0.558205511829336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17539.694   -17539.694   -17667.009   -17667.009    246.29967    246.29967    43976.748    43976.748     1565.706     1565.706 
   21000   -17539.346   -17539.346   -17669.481   -17669.481    251.75431    251.75431    44029.599    44029.599     -770.327     -770.327 
Loop time of 149.465 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.578 ns/day, 41.518 hours/ns, 6.691 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.85     | 148.85     | 148.85     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12064    | 0.12064    | 0.12064    |   0.0 |  0.08
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.47573    | 0.47573    | 0.47573    |   0.0 |  0.32
Other   |            | 0.0202     |            |       |  0.01

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:    156988 ave 156988 max 156988 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313976 ave 313976 max 313976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313976
Ave neighs/atom = 78.494
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.093905639492, Press = -5.2097648231532
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17539.346   -17539.346   -17669.481   -17669.481    251.75431    251.75431    44029.599    44029.599     -770.327     -770.327 
   22000   -17536.286   -17536.286   -17669.744   -17669.744    258.18512    258.18512    44032.873    44032.873   -906.37823   -906.37823 
Loop time of 151.403 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.571 ns/day, 42.056 hours/ns, 6.605 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.77     | 150.77     | 150.77     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080271   | 0.080271   | 0.080271   |   0.0 |  0.05
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.37786    | 0.37786    | 0.37786    |   0.0 |  0.25
Other   |            | 0.1703     |            |       |  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:    156899 ave 156899 max 156899 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313798 ave 313798 max 313798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313798
Ave neighs/atom = 78.4495
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 = 252.99734107505, Press = 1.80713957750742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17536.286   -17536.286   -17669.744   -17669.744    258.18512    258.18512    44032.873    44032.873   -906.37823   -906.37823 
   23000   -17538.907   -17538.907   -17669.325   -17669.325    252.30284    252.30284    43966.403    43966.403    1842.9736    1842.9736 
Loop time of 147.218 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.587 ns/day, 40.894 hours/ns, 6.793 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.7      | 146.7      | 146.7      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059601   | 0.059601   | 0.059601   |   0.0 |  0.04
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43647    | 0.43647    | 0.43647    |   0.0 |  0.30
Other   |            | 0.01994    |            |       |  0.01

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:    156928 ave 156928 max 156928 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313856 ave 313856 max 313856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313856
Ave neighs/atom = 78.464
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 = 252.97815343108, Press = -2.90158805795041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17538.907   -17538.907   -17669.325   -17669.325    252.30284    252.30284    43966.403    43966.403    1842.9736    1842.9736 
   24000   -17535.405   -17535.405   -17667.923   -17667.923    256.36597    256.36597    44038.614    44038.614   -1055.5324   -1055.5324 
Loop time of 150.668 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.573 ns/day, 41.852 hours/ns, 6.637 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.26     | 150.26     | 150.26     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080022   | 0.080022   | 0.080022   |   0.0 |  0.05
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.2852     | 0.2852     | 0.2852     |   0.0 |  0.19
Other   |            | 0.03991    |            |       |  0.03

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:    156960 ave 156960 max 156960 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313920 ave 313920 max 313920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313920
Ave neighs/atom = 78.48
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.026647547495, Press = -1.72248048463547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17535.405   -17535.405   -17667.923   -17667.923    256.36597    256.36597    44038.614    44038.614   -1055.5324   -1055.5324 
   25000    -17541.21    -17541.21   -17669.797   -17669.797    248.76002    248.76002    43997.634    43997.634    471.38232    471.38232 
Loop time of 149.688 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.577 ns/day, 41.580 hours/ns, 6.681 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.15     | 149.15     | 149.15     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14058    | 0.14058    | 0.14058    |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37381    | 0.37381    | 0.37381    |   0.0 |  0.25
Other   |            | 0.02006    |            |       |  0.01

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:    156898 ave 156898 max 156898 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313796 ave 313796 max 313796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313796
Ave neighs/atom = 78.449
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.002104400821, Press = -0.515097906379229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -17541.21    -17541.21   -17669.797   -17669.797    248.76002    248.76002    43997.634    43997.634    471.38232    471.38232 
   26000    -17538.36    -17538.36   -17666.879   -17666.879    248.62736    248.62736    44007.754    44007.754    376.70772    376.70772 
Loop time of 146.484 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.590 ns/day, 40.690 hours/ns, 6.827 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.97     | 145.97     | 145.97     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080027   | 0.080027   | 0.080027   |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37393    | 0.37393    | 0.37393    |   0.0 |  0.26
Other   |            | 0.06004    |            |       |  0.04

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:    156913 ave 156913 max 156913 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313826 ave 313826 max 313826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313826
Ave neighs/atom = 78.4565
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.002446197633, Press = -2.43442256609591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -17538.36    -17538.36   -17666.879   -17666.879    248.62736    248.62736    44007.754    44007.754    376.70772    376.70772 
   27000   -17533.128   -17533.128   -17667.779   -17667.779    260.49156    260.49156    44079.326    44079.326   -2710.7303   -2710.7303 
Loop time of 143.779 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.601 ns/day, 39.939 hours/ns, 6.955 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    | 143.29     | 143.29     | 143.29     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12136    | 0.12136    | 0.12136    |   0.0 |  0.08
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34386    | 0.34386    | 0.34386    |   0.0 |  0.24
Other   |            | 0.02016    |            |       |  0.01

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:    156919 ave 156919 max 156919 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313838 ave 313838 max 313838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313838
Ave neighs/atom = 78.4595
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.05468180127, Press = 0.301440471655356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17533.128   -17533.128   -17667.779   -17667.779    260.49156    260.49156    44079.326    44079.326   -2710.7303   -2710.7303 
   28000   -17537.713   -17537.713   -17667.266   -17667.266    250.62908    250.62908    43939.122    43939.122    3234.0694    3234.0694 
Loop time of 136.52 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.633 ns/day, 37.922 hours/ns, 7.325 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.09     | 136.09     | 136.09     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10033    | 0.10033    | 0.10033    |   0.0 |  0.07
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.29185    | 0.29185    | 0.29185    |   0.0 |  0.21
Other   |            | 0.04012    |            |       |  0.03

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:    156896 ave 156896 max 156896 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313792 ave 313792 max 313792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313792
Ave neighs/atom = 78.448
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.144601603352, Press = -1.2167787087695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17537.713   -17537.713   -17667.266   -17667.266    250.62908    250.62908    43939.122    43939.122    3234.0694    3234.0694 
   29000   -17534.492   -17534.492   -17666.581   -17666.581    255.53518    255.53518    44056.118    44056.118   -1612.9649   -1612.9649 
Loop time of 137.164 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.630 ns/day, 38.101 hours/ns, 7.291 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.7      | 136.7      | 136.7      |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079756   | 0.079756   | 0.079756   |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33677    | 0.33677    | 0.33677    |   0.0 |  0.25
Other   |            | 0.04337    |            |       |  0.03

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:    157008 ave 157008 max 157008 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314016 ave 314016 max 314016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314016
Ave neighs/atom = 78.504
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.141516729466, Press = -2.624925477234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.03 | 15.03 | 15.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17534.492   -17534.492   -17666.581   -17666.581    255.53518    255.53518    44056.118    44056.118   -1612.9649   -1612.9649 
   30000   -17538.275   -17538.275   -17669.055   -17669.055    253.00216    253.00216    44008.065    44008.065    142.89925    142.89925 
Loop time of 136.332 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.634 ns/day, 37.870 hours/ns, 7.335 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.7      | 135.7      | 135.7      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12036    | 0.12036    | 0.12036    |   0.0 |  0.09
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.47306    | 0.47306    | 0.47306    |   0.0 |  0.35
Other   |            | 0.03996    |            |       |  0.03

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:    156931 ave 156931 max 156931 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  313862 ave 313862 max 313862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313862
Ave neighs/atom = 78.4655
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
44014.6254345343

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0