# 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 = 3.5213918 3.5213918 3.5213918
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

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

kim_interactions Ni
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_AsadiZaeemNouranian_2015_Ni__MO_700541006254_000
pair_coeff * * Ni
#=== END kim_interactions ====================================


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
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 84.1731 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.026 ns/day, 23.381 hours/ns, 11.880 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.896     | 83.896     | 83.896     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057905   | 0.057905   | 0.057905   |   0.0 |  0.07
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.18026    | 0.18026    | 0.18026    |   0.0 |  0.21
Other   |            | 0.03854    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 83.7346 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.032 ns/day, 23.260 hours/ns, 11.942 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.517     | 83.517     | 83.517     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037666   | 0.037666   | 0.037666   |   0.0 |  0.04
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.16099    | 0.16099    | 0.16099    |   0.0 |  0.19
Other   |            | 0.0185     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313942.0 ave      313942 max      313942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313942
Ave neighs/atom = 78.485500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 84.9842 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.017 ns/day, 23.607 hours/ns, 11.767 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.642     | 84.642     | 84.642     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037575   | 0.037575   | 0.037575   |   0.0 |  0.04
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.28688    | 0.28688    | 0.28688    |   0.0 |  0.34
Other   |            | 0.01819    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314020.0 ave      314020 max      314020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314020
Ave neighs/atom = 78.505000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 88.5094 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.976 ns/day, 24.586 hours/ns, 11.298 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.27      | 88.27      | 88.27      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038177   | 0.038177   | 0.038177   |   0.0 |  0.04
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.18278    | 0.18278    | 0.18278    |   0.0 |  0.21
Other   |            | 0.01854    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313898.0 ave      313898 max      313898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313898
Ave neighs/atom = 78.474500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 83.5813 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.034 ns/day, 23.217 hours/ns, 11.964 timesteps/s
82.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.35      | 83.35      | 83.35      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037305   | 0.037305   | 0.037305   |   0.0 |  0.04
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.1558     | 0.1558     | 0.1558     |   0.0 |  0.19
Other   |            | 0.03833    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314042.0 ave      314042 max      314042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314042
Ave neighs/atom = 78.510500
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 = 251.097662893267, Press = -498.346784541956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 87.1728 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.215 hours/ns, 11.471 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.889     | 86.889     | 86.889     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03768    | 0.03768    | 0.03768    |   0.0 |  0.04
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.2203     | 0.2203     | 0.2203     |   0.0 |  0.25
Other   |            | 0.02607    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313874.0 ave      313874 max      313874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313874
Ave neighs/atom = 78.468500
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 = 252.846858820047, Press = -29.1989617751294
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 85.6944 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.008 ns/day, 23.804 hours/ns, 11.669 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.447     | 85.447     | 85.447     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040065   | 0.040065   | 0.040065   |   0.0 |  0.05
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.18894    | 0.18894    | 0.18894    |   0.0 |  0.22
Other   |            | 0.01826    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313852.0 ave      313852 max      313852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313852
Ave neighs/atom = 78.463000
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 = 8.25624546398129
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 86.442 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.000 ns/day, 24.012 hours/ns, 11.568 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.144     | 86.144     | 86.144     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037755   | 0.037755   | 0.037755   |   0.0 |  0.04
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.24172    | 0.24172    | 0.24172    |   0.0 |  0.28
Other   |            | 0.0183     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313996.0 ave      313996 max      313996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313996
Ave neighs/atom = 78.499000
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 = -18.576829480884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 90.595 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.954 ns/day, 25.165 hours/ns, 11.038 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.234     | 90.234     | 90.234     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058364   | 0.058364   | 0.058364   |   0.0 |  0.06
Output  | 2.72e-05   | 2.72e-05   | 2.72e-05   |   0.0 |  0.00
Modify  | 0.26359    | 0.26359    | 0.26359    |   0.0 |  0.29
Other   |            | 0.03873    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313880.0 ave      313880 max      313880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313880
Ave neighs/atom = 78.470000
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 = 252.491458986189, Press = -4.40863378235292
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 86.4386 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.000 ns/day, 24.011 hours/ns, 11.569 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.162     | 86.162     | 86.162     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037704   | 0.037704   | 0.037704   |   0.0 |  0.04
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.22033    | 0.22033    | 0.22033    |   0.0 |  0.25
Other   |            | 0.01831    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313726.0 ave      313726 max      313726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313726
Ave neighs/atom = 78.431500
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 = 252.550661093663, Press = -6.86478094274876
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 87.4193 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.988 ns/day, 24.283 hours/ns, 11.439 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.158     | 87.158     | 87.158     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03815    | 0.03815    | 0.03815    |   0.0 |  0.04
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.20465    | 0.20465    | 0.20465    |   0.0 |  0.23
Other   |            | 0.01825    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313920.0 ave      313920 max      313920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313920
Ave neighs/atom = 78.480000
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 = 252.374932339599, Press = -6.13350192584687
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 88.3023 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.978 ns/day, 24.528 hours/ns, 11.325 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.066     | 88.066     | 88.066     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057714   | 0.057714   | 0.057714   |   0.0 |  0.07
Output  | 3.42e-05   | 3.42e-05   | 3.42e-05   |   0.0 |  0.00
Modify  | 0.15996    | 0.15996    | 0.15996    |   0.0 |  0.18
Other   |            | 0.01831    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313824.0 ave      313824 max      313824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313824
Ave neighs/atom = 78.456000
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 = 252.412959599515, Press = -1.89479265573319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 79.3587 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.089 ns/day, 22.044 hours/ns, 12.601 timesteps/s
86.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.083     | 79.083     | 79.083     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057523   | 0.057523   | 0.057523   |   0.0 |  0.07
Output  | 3.39e-05   | 3.39e-05   | 3.39e-05   |   0.0 |  0.00
Modify  | 0.19967    | 0.19967    | 0.19967    |   0.0 |  0.25
Other   |            | 0.01842    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313904.0 ave      313904 max      313904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313904
Ave neighs/atom = 78.476000
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 = 252.457433593881, Press = -6.81329907757525
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 80.9044 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.068 ns/day, 22.473 hours/ns, 12.360 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.648     | 80.648     | 80.648     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03744    | 0.03744    | 0.03744    |   0.0 |  0.05
Output  | 2.76e-05   | 2.76e-05   | 2.76e-05   |   0.0 |  0.00
Modify  | 0.20039    | 0.20039    | 0.20039    |   0.0 |  0.25
Other   |            | 0.01843    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313972.0 ave      313972 max      313972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313972
Ave neighs/atom = 78.493000
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 = 252.726353640217, Press = -3.38179403845897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 83.4433 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.035 ns/day, 23.179 hours/ns, 11.984 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.206     | 83.206     | 83.206     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037807   | 0.037807   | 0.037807   |   0.0 |  0.05
Output  | 3.41e-05   | 3.41e-05   | 3.41e-05   |   0.0 |  0.00
Modify  | 0.18096    | 0.18096    | 0.18096    |   0.0 |  0.22
Other   |            | 0.01828    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313834.0 ave      313834 max      313834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313834
Ave neighs/atom = 78.458500
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 = 252.858471304817, Press = 0.432440534929019
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 79.9585 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.081 ns/day, 22.211 hours/ns, 12.506 timesteps/s
86.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.654     | 79.654     | 79.654     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085012   | 0.085012   | 0.085012   |   0.0 |  0.11
Output  | 2.48e-05   | 2.48e-05   | 2.48e-05   |   0.0 |  0.00
Modify  | 0.20105    | 0.20105    | 0.20105    |   0.0 |  0.25
Other   |            | 0.0183     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313922.0 ave      313922 max      313922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313922
Ave neighs/atom = 78.480500
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 = 252.959532979299, Press = -5.8536772353771
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 76.731 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.126 ns/day, 21.314 hours/ns, 13.033 timesteps/s
90.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.513     | 76.513     | 76.513     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038938   | 0.038938   | 0.038938   |   0.0 |  0.05
Output  | 3.28e-05   | 3.28e-05   | 3.28e-05   |   0.0 |  0.00
Modify  | 0.16041    | 0.16041    | 0.16041    |   0.0 |  0.21
Other   |            | 0.01836    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313782.0 ave      313782 max      313782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313782
Ave neighs/atom = 78.445500
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 = 252.948232999504, Press = 0.13708456776716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 80.8929 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.068 ns/day, 22.470 hours/ns, 12.362 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.638     | 80.638     | 80.638     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07745    | 0.07745    | 0.07745    |   0.0 |  0.10
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.15947    | 0.15947    | 0.15947    |   0.0 |  0.20
Other   |            | 0.01808    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313816.0 ave      313816 max      313816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313816
Ave neighs/atom = 78.454000
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 = 252.985931441111, Press = -4.58245274998715
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 76.9299 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.123 ns/day, 21.369 hours/ns, 12.999 timesteps/s
89.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.686     | 76.686     | 76.686     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03761    | 0.03761    | 0.03761    |   0.0 |  0.05
Output  | 2.79e-05   | 2.79e-05   | 2.79e-05   |   0.0 |  0.00
Modify  | 0.18797    | 0.18797    | 0.18797    |   0.0 |  0.24
Other   |            | 0.01831    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313862.0 ave      313862 max      313862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313862
Ave neighs/atom = 78.465500
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 = 253.048979791726, Press = -2.1214222542288
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 83.4855 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.035 ns/day, 23.190 hours/ns, 11.978 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.243     | 83.243     | 83.243     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040749   | 0.040749   | 0.040749   |   0.0 |  0.05
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.18379    | 0.18379    | 0.18379    |   0.0 |  0.22
Other   |            | 0.01822    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313822.0 ave      313822 max      313822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313822
Ave neighs/atom = 78.455500
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 = 253.114833482625, Press = -0.558205517505305
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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   -770.32701   -770.32701 
Loop time of 78.7221 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.098 ns/day, 21.867 hours/ns, 12.703 timesteps/s
87.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.455     | 78.455     | 78.455     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058168   | 0.058168   | 0.058168   |   0.0 |  0.07
Output  | 0.0003117  | 0.0003117  | 0.0003117  |   0.0 |  0.00
Modify  | 0.19006    | 0.19006    | 0.19006    |   0.0 |  0.24
Other   |            | 0.0183     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313976.0 ave      313976 max      313976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313976
Ave neighs/atom = 78.494000
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 = 253.093905645595, Press = -5.20976493248246
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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   -770.32701   -770.32701 
   22000   -17536.286   -17536.286   -17669.744   -17669.744    258.18512    258.18512    44032.873    44032.873   -906.37831   -906.37831 
Loop time of 80.7156 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.070 ns/day, 22.421 hours/ns, 12.389 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.465     | 80.465     | 80.465     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047759   | 0.047759   | 0.047759   |   0.0 |  0.06
Output  | 3.44e-05   | 3.44e-05   | 3.44e-05   |   0.0 |  0.00
Modify  | 0.18451    | 0.18451    | 0.18451    |   0.0 |  0.23
Other   |            | 0.01863    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313798.0 ave      313798 max      313798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313798
Ave neighs/atom = 78.449500
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 = 252.99734107487, Press = 1.80713966946931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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   -906.37831   -906.37831 
   23000   -17538.907   -17538.907   -17669.325   -17669.325    252.30284    252.30284    43966.403    43966.403    1842.9735    1842.9735 
Loop time of 82.0187 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.053 ns/day, 22.783 hours/ns, 12.192 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.76      | 81.76      | 81.76      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037848   | 0.037848   | 0.037848   |   0.0 |  0.05
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.20188    | 0.20188    | 0.20188    |   0.0 |  0.25
Other   |            | 0.01843    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313856.0 ave      313856 max      313856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313856
Ave neighs/atom = 78.464000
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 = 252.978153431058, Press = -2.90158805958342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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    1842.9735    1842.9735 
   24000   -17535.405   -17535.405   -17667.923   -17667.923    256.36596    256.36596    44038.614    44038.614   -1055.5325   -1055.5325 
Loop time of 80.742 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.070 ns/day, 22.428 hours/ns, 12.385 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.472     | 80.472     | 80.472     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077718   | 0.077718   | 0.077718   |   0.0 |  0.10
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.16804    | 0.16804    | 0.16804    |   0.0 |  0.21
Other   |            | 0.02407    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313920.0 ave      313920 max      313920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313920
Ave neighs/atom = 78.480000
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 = 253.026647642291, Press = -1.72248116371259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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    256.36596    256.36596    44038.614    44038.614   -1055.5325   -1055.5325 
   25000    -17541.21    -17541.21   -17669.797   -17669.797    248.75998    248.75998    43997.633    43997.633    471.38329    471.38329 
Loop time of 82.8946 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.042 ns/day, 23.026 hours/ns, 12.064 timesteps/s
83.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.529     | 82.529     | 82.529     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057498   | 0.057498   | 0.057498   |   0.0 |  0.07
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.26974    | 0.26974    | 0.26974    |   0.0 |  0.33
Other   |            | 0.03826    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313796.0 ave      313796 max      313796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313796
Ave neighs/atom = 78.449000
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 = 253.002104666951, Press = -0.51509860992619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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    248.75998    248.75998    43997.633    43997.633    471.38329    471.38329 
   26000    -17538.36    -17538.36   -17666.879   -17666.879    248.62735    248.62735    44007.753    44007.753    376.70929    376.70929 
Loop time of 79.1881 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.091 ns/day, 21.997 hours/ns, 12.628 timesteps/s
86.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.973     | 78.973     | 78.973     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037464   | 0.037464   | 0.037464   |   0.0 |  0.05
Output  | 3.44e-05   | 3.44e-05   | 3.44e-05   |   0.0 |  0.00
Modify  | 0.15956    | 0.15956    | 0.15956    |   0.0 |  0.20
Other   |            | 0.01806    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313826.0 ave      313826 max      313826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313826
Ave neighs/atom = 78.456500
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 = 253.002445576584, Press = -2.43442197996379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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    248.62735    248.62735    44007.753    44007.753    376.70929    376.70929 
   27000   -17533.128   -17533.128   -17667.779   -17667.779    260.49158    260.49158    44079.326    44079.326   -2710.7318   -2710.7318 
Loop time of 80.2605 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.076 ns/day, 22.295 hours/ns, 12.459 timesteps/s
85.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.004     | 80.004     | 80.004     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037846   | 0.037846   | 0.037846   |   0.0 |  0.05
Output  | 2.83e-05   | 2.83e-05   | 2.83e-05   |   0.0 |  0.00
Modify  | 0.20061    | 0.20061    | 0.20061    |   0.0 |  0.25
Other   |            | 0.01839    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313838.0 ave      313838 max      313838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313838
Ave neighs/atom = 78.459500
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 = 253.054681791037, Press = 0.301442530854326
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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    260.49158    260.49158    44079.326    44079.326   -2710.7318   -2710.7318 
   28000   -17537.714   -17537.714   -17667.266   -17667.266    250.62891    250.62891    43939.122    43939.122    3234.0748    3234.0748 
Loop time of 74.4688 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.160 ns/day, 20.686 hours/ns, 13.428 timesteps/s
91.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.216     | 74.216     | 74.216     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037339   | 0.037339   | 0.037339   |   0.0 |  0.05
Output  | 3.22e-05   | 3.22e-05   | 3.22e-05   |   0.0 |  0.00
Modify  | 0.19131    | 0.19131    | 0.19131    |   0.0 |  0.26
Other   |            | 0.02424    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313792.0 ave      313792 max      313792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313792
Ave neighs/atom = 78.448000
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 = 253.144597954441, Press = -1.21676155288723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17537.714   -17537.714   -17667.266   -17667.266    250.62891    250.62891    43939.122    43939.122    3234.0748    3234.0748 
   29000   -17534.492   -17534.492   -17666.581   -17666.581    255.53509    255.53509    44056.117    44056.117   -1612.9451   -1612.9451 
Loop time of 73.5845 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.174 ns/day, 20.440 hours/ns, 13.590 timesteps/s
94.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.347     | 73.347     | 73.347     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037522   | 0.037522   | 0.037522   |   0.0 |  0.05
Output  | 3.43e-05   | 3.43e-05   | 3.43e-05   |   0.0 |  0.00
Modify  | 0.18158    | 0.18158    | 0.18158    |   0.0 |  0.25
Other   |            | 0.01825    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314016.0 ave      314016 max      314016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314016
Ave neighs/atom = 78.504000
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 = 253.141515252435, Press = -2.62499473295774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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    255.53509    255.53509    44056.117    44056.117   -1612.9451   -1612.9451 
   30000   -17538.277   -17538.277   -17669.056   -17669.056    253.00013    253.00013    44008.064    44008.064    142.84174    142.84174 
Loop time of 73.2951 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.179 ns/day, 20.360 hours/ns, 13.643 timesteps/s
94.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.069     | 73.069     | 73.069     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042446   | 0.042446   | 0.042446   |   0.0 |  0.06
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.16504    | 0.16504    | 0.16504    |   0.0 |  0.23
Other   |            | 0.01838    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      313862.0 ave      313862 max      313862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313862
Ave neighs/atom = 78.465500
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
44014.6254592905

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0