# 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 3.521391771733761*${_u_distance}
variable latticeconst_converted equal 3.521391771733761*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139177173376
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_ShimParkCho_2003_NiW__MO_500937681860_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 43665.9622831874    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9622831874/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9622831874/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9622831874/(1*1*${_u_distance})
variable      V0_metal equal 43665.9622831874/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9622831874*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9622831874 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 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    3200.8906    3200.8906 
    1000   -17530.093   -17530.093   -17668.356   -17668.356    267.47983    267.47983    44119.697    44119.697   -2026.3008   -2026.3008 
Loop time of 108.79 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.794 ns/day, 30.219 hours/ns, 9.192 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.53     | 108.53     | 108.53     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058715   | 0.058715   | 0.058715   |   0.0 |  0.05
Output  | 5.11e-05   | 5.11e-05   | 5.11e-05   |   0.0 |  0.00
Modify  | 0.18162    | 0.18162    | 0.18162    |   0.0 |  0.17
Other   |            | 0.01917    |            |       |  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:      344000.0 ave      344000 max      344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86.000000
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) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17530.093   -17530.093   -17668.356   -17668.356    267.47983    267.47983    44119.697    44119.697   -2026.3008   -2026.3008 
    2000   -17537.851   -17537.851   -17665.863   -17665.863    247.64814    247.64814    44046.438    44046.438    1072.7775    1072.7775 
Loop time of 117.878 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.733 ns/day, 32.744 hours/ns, 8.483 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.56     | 117.56     | 117.56     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058424   | 0.058424   | 0.058424   |   0.0 |  0.05
Output  | 5.46e-05   | 5.46e-05   | 5.46e-05   |   0.0 |  0.00
Modify  | 0.23747    | 0.23747    | 0.23747    |   0.0 |  0.20
Other   |            | 0.01918    |            |       |  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:      356080.0 ave      356080 max      356080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 356080
Ave neighs/atom = 89.020000
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) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17537.851   -17537.851   -17665.863   -17665.863    247.64814    247.64814    44046.438    44046.438    1072.7775    1072.7775 
    3000   -17537.617   -17537.617   -17668.667   -17668.667    253.52539    253.52539    44068.269    44068.269   -111.50542   -111.50542 
Loop time of 124.111 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.696 ns/day, 34.475 hours/ns, 8.057 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.74     | 123.74     | 123.74     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10197    | 0.10197    | 0.10197    |   0.0 |  0.08
Output  | 4.9e-05    | 4.9e-05    | 4.9e-05    |   0.0 |  0.00
Modify  | 0.22638    | 0.22638    | 0.22638    |   0.0 |  0.18
Other   |            | 0.03916    |            |       |  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:      358520.0 ave      358520 max      358520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358520
Ave neighs/atom = 89.630000
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) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17537.617   -17537.617   -17668.667   -17668.667    253.52539    253.52539    44068.269    44068.269   -111.50542   -111.50542 
    4000   -17535.019   -17535.019   -17664.216   -17664.216    249.94055    249.94055    44083.053    44083.053   -268.16071   -268.16071 
Loop time of 120.119 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.719 ns/day, 33.367 hours/ns, 8.325 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.87     | 119.87     | 119.87     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039701   | 0.039701   | 0.039701   |   0.0 |  0.03
Output  | 4.95e-05   | 4.95e-05   | 4.95e-05   |   0.0 |  0.00
Modify  | 0.18997    | 0.18997    | 0.18997    |   0.0 |  0.16
Other   |            | 0.01996    |            |       |  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:      357626.0 ave      357626 max      357626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 357626
Ave neighs/atom = 89.406500
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) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17535.019   -17535.019   -17664.216   -17664.216    249.94055    249.94055    44083.053    44083.053   -268.16071   -268.16071 
    5000   -17538.817   -17538.817   -17671.232   -17671.232    256.16705    256.16705    44032.977    44032.977    1228.5517    1228.5517 
Loop time of 121.607 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.710 ns/day, 33.780 hours/ns, 8.223 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.36     | 121.36     | 121.36     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038667   | 0.038667   | 0.038667   |   0.0 |  0.03
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.193      | 0.193      | 0.193      |   0.0 |  0.16
Other   |            | 0.01961    |            |       |  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:      357670.0 ave      357670 max      357670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 357670
Ave neighs/atom = 89.417500
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 = 250.913476506865, Press = -532.831816094366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17538.817   -17538.817   -17671.232   -17671.232    256.16705    256.16705    44032.977    44032.977    1228.5517    1228.5517 
    6000   -17534.041   -17534.041   -17664.645   -17664.645    252.66261    252.66261    44110.352    44110.352   -1397.0524   -1397.0524 
Loop time of 117.596 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.735 ns/day, 32.666 hours/ns, 8.504 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    | 117.28     | 117.28     | 117.28     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058737   | 0.058737   | 0.058737   |   0.0 |  0.05
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.23626    | 0.23626    | 0.23626    |   0.0 |  0.20
Other   |            | 0.01936    |            |       |  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:      357342.0 ave      357342 max      357342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 357342
Ave neighs/atom = 89.335500
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 = 252.808174860614, Press = -42.2790097701874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17534.041   -17534.041   -17664.645   -17664.645    252.66261    252.66261    44110.352    44110.352   -1397.0524   -1397.0524 
    7000   -17538.784   -17538.784   -17668.817   -17668.817    251.55639    251.55639    44033.259    44033.259     1429.168     1429.168 
Loop time of 117.182 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.737 ns/day, 32.550 hours/ns, 8.534 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.94     | 116.94     | 116.94     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058613   | 0.058613   | 0.058613   |   0.0 |  0.05
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.16692    | 0.16692    | 0.16692    |   0.0 |  0.14
Other   |            | 0.01924    |            |       |  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:      357502.0 ave      357502 max      357502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 357502
Ave neighs/atom = 89.375500
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 = 253.028788327646, Press = -5.41002046582441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17538.784   -17538.784   -17668.817   -17668.817    251.55639    251.55639    44033.259    44033.259     1429.168     1429.168 
    8000   -17536.264   -17536.264   -17670.456   -17670.456    259.60338    259.60338    44076.851    44076.851   -566.33379   -566.33379 
Loop time of 118.911 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.727 ns/day, 33.031 hours/ns, 8.410 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    | 118.66     | 118.66     | 118.66     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051792   | 0.051792   | 0.051792   |   0.0 |  0.04
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.18395    | 0.18395    | 0.18395    |   0.0 |  0.15
Other   |            | 0.01925    |            |       |  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:      357768.0 ave      357768 max      357768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 357768
Ave neighs/atom = 89.442000
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 = 253.007077349687, Press = -29.31095848846
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17536.264   -17536.264   -17670.456   -17670.456    259.60338    259.60338    44076.851    44076.851   -566.33379   -566.33379 
    9000    -17537.79    -17537.79   -17668.187   -17668.187    252.26118    252.26118    44093.367    44093.367   -1040.9412   -1040.9412 
Loop time of 117.715 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.734 ns/day, 32.699 hours/ns, 8.495 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.43     | 117.43     | 117.43     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058754   | 0.058754   | 0.058754   |   0.0 |  0.05
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.20643    | 0.20643    | 0.20643    |   0.0 |  0.18
Other   |            | 0.01904    |            |       |  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:      357164.0 ave      357164 max      357164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 357164
Ave neighs/atom = 89.291000
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 = 252.578876317736, Press = -2.44059008300055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -17537.79    -17537.79   -17668.187   -17668.187    252.26118    252.26118    44093.367    44093.367   -1040.9412   -1040.9412 
   10000   -17536.061   -17536.061   -17667.104   -17667.104     253.5117     253.5117    44030.477    44030.477    1715.3746    1715.3746 
Loop time of 115.02 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.751 ns/day, 31.950 hours/ns, 8.694 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.77     | 114.77     | 114.77     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039019   | 0.039019   | 0.039019   |   0.0 |  0.03
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.19337    | 0.19337    | 0.19337    |   0.0 |  0.17
Other   |            | 0.01922    |            |       |  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:      356930.0 ave      356930 max      356930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 356930
Ave neighs/atom = 89.232500
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 = 252.499440250827, Press = -9.90853937943938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17536.061   -17536.061   -17667.104   -17667.104     253.5117     253.5117    44030.477    44030.477    1715.3746    1715.3746 
   11000   -17536.499   -17536.499   -17665.641   -17665.641    249.83436    249.83436    44110.879    44110.879   -1599.8209   -1599.8209 
Loop time of 115.851 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.746 ns/day, 32.181 hours/ns, 8.632 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.61     | 115.61     | 115.61     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038925   | 0.038925   | 0.038925   |   0.0 |  0.03
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.18265    | 0.18265    | 0.18265    |   0.0 |  0.16
Other   |            | 0.01916    |            |       |  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:      358404.0 ave      358404 max      358404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358404
Ave neighs/atom = 89.601000
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 = 252.498988321537, Press = -9.44149762063334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17536.499   -17536.499   -17665.641   -17665.641    249.83436    249.83436    44110.879    44110.879   -1599.8209   -1599.8209 
   12000   -17542.273   -17542.273   -17669.749   -17669.749    246.61153    246.61153    44038.673    44038.673    1017.6412    1017.6412 
Loop time of 116.745 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.740 ns/day, 32.429 hours/ns, 8.566 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.45     | 116.45     | 116.45     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038899   | 0.038899   | 0.038899   |   0.0 |  0.03
Output  | 3.99e-05   | 3.99e-05   | 3.99e-05   |   0.0 |  0.00
Modify  | 0.23755    | 0.23755    | 0.23755    |   0.0 |  0.20
Other   |            | 0.01938    |            |       |  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:      357072.0 ave      357072 max      357072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 357072
Ave neighs/atom = 89.268000
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 = 252.509908898578, Press = -1.18156464732348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17542.273   -17542.273   -17669.749   -17669.749    246.61153    246.61153    44038.673    44038.673    1017.6412    1017.6412 
   13000   -17535.199   -17535.199   -17668.989   -17668.989    258.82491    258.82491    44075.226    44075.226   -283.53087   -283.53087 
Loop time of 115.009 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.751 ns/day, 31.947 hours/ns, 8.695 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.71     | 114.71     | 114.71     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074479   | 0.074479   | 0.074479   |   0.0 |  0.06
Output  | 2.89e-05   | 2.89e-05   | 2.89e-05   |   0.0 |  0.00
Modify  | 0.2059     | 0.2059     | 0.2059     |   0.0 |  0.18
Other   |            | 0.0191     |            |       |  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:      357610.0 ave      357610 max      357610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 357610
Ave neighs/atom = 89.402500
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 = 252.47057339713, Press = -8.5115378378494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17535.199   -17535.199   -17668.989   -17668.989    258.82491    258.82491    44075.226    44075.226   -283.53087   -283.53087 
   14000   -17538.311   -17538.311   -17670.218   -17670.218    255.18331    255.18331    44077.561    44077.561   -569.37479   -569.37479 
Loop time of 117.568 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.735 ns/day, 32.658 hours/ns, 8.506 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.27     | 117.27     | 117.27     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038726   | 0.038726   | 0.038726   |   0.0 |  0.03
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.20029    | 0.20029    | 0.20029    |   0.0 |  0.17
Other   |            | 0.05908    |            |       |  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:      357248.0 ave      357248 max      357248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 357248
Ave neighs/atom = 89.312000
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 = 252.424453049116, Press = -2.98676890701726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17538.311   -17538.311   -17670.218   -17670.218    255.18331    255.18331    44077.561    44077.561   -569.37479   -569.37479 
   15000   -17536.279   -17536.279    -17667.16    -17667.16     253.1985     253.1985    44044.487    44044.487    1119.0666    1119.0666 
Loop time of 112.198 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.770 ns/day, 31.166 hours/ns, 8.913 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.95     | 111.95     | 111.95     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038502   | 0.038502   | 0.038502   |   0.0 |  0.03
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.18608    | 0.18608    | 0.18608    |   0.0 |  0.17
Other   |            | 0.01907    |            |       |  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:      356940.0 ave      356940 max      356940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 356940
Ave neighs/atom = 89.235000
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 = 252.350403292189, Press = -4.9137607995731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17536.279   -17536.279    -17667.16    -17667.16     253.1985     253.1985    44044.487    44044.487    1119.0666    1119.0666 
   16000   -17539.646   -17539.646   -17670.713   -17670.713    253.55785    253.55785    44129.336    44129.336   -2829.6038   -2829.6038 
Loop time of 116.666 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.741 ns/day, 32.407 hours/ns, 8.571 timesteps/s
80.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.32     | 116.32     | 116.32     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059377   | 0.059377   | 0.059377   |   0.0 |  0.05
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.26261    | 0.26261    | 0.26261    |   0.0 |  0.23
Other   |            | 0.01929    |            |       |  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:      358218.0 ave      358218 max      358218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358218
Ave neighs/atom = 89.554500
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 = 252.423531344638, Press = -5.40911853288946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17539.646   -17539.646   -17670.713   -17670.713    253.55785    253.55785    44129.336    44129.336   -2829.6038   -2829.6038 
   17000   -17535.413   -17535.413   -17668.399   -17668.399    257.27038    257.27038    44020.085    44020.085    2008.3109    2008.3109 
Loop time of 115.212 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.750 ns/day, 32.003 hours/ns, 8.680 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.97     | 114.97     | 114.97     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038669   | 0.038669   | 0.038669   |   0.0 |  0.03
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.18831    | 0.18831    | 0.18831    |   0.0 |  0.16
Other   |            | 0.01931    |            |       |  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:      355966.0 ave      355966 max      355966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355966
Ave neighs/atom = 88.991500
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 = 252.571955953729, Press = -0.693010065214112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17535.413   -17535.413   -17668.399   -17668.399    257.27038    257.27038    44020.085    44020.085    2008.3109    2008.3109 
   18000   -17534.297   -17534.297   -17664.055   -17664.055    251.02608    251.02608    44084.362    44084.362   -347.03166   -347.03166 
Loop time of 120.521 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.717 ns/day, 33.478 hours/ns, 8.297 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    | 120.24     | 120.24     | 120.24     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056176   | 0.056176   | 0.056176   |   0.0 |  0.05
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.20747    | 0.20747    | 0.20747    |   0.0 |  0.17
Other   |            | 0.01923    |            |       |  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:      358450.0 ave      358450 max      358450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358450
Ave neighs/atom = 89.612500
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 = 252.661929181388, Press = -5.25906092825283
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17534.297   -17534.297   -17664.055   -17664.055    251.02608    251.02608    44084.362    44084.362   -347.03166   -347.03166 
   19000   -17539.294   -17539.294   -17669.895   -17669.895    252.65582    252.65582    44063.922    44063.922   -47.487876   -47.487876 
Loop time of 121.799 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.709 ns/day, 33.833 hours/ns, 8.210 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.56     | 121.56     | 121.56     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039902   | 0.039902   | 0.039902   |   0.0 |  0.03
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.17196    | 0.17196    | 0.17196    |   0.0 |  0.14
Other   |            | 0.02439    |            |       |  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:      358096.0 ave      358096 max      358096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358096
Ave neighs/atom = 89.524000
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 = 252.787310165033, Press = -1.76698479378311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17539.294   -17539.294   -17669.895   -17669.895    252.65582    252.65582    44063.922    44063.922   -47.487876   -47.487876 
   20000   -17540.157   -17540.157   -17668.415   -17668.415    248.12426    248.12426    44061.487    44061.487    184.12103    184.12103 
Loop time of 120.158 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.719 ns/day, 33.377 hours/ns, 8.322 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.82     | 119.82     | 119.82     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05858    | 0.05858    | 0.05858    |   0.0 |  0.05
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.26422    | 0.26422    | 0.26422    |   0.0 |  0.22
Other   |            | 0.01933    |            |       |  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:      357432.0 ave      357432 max      357432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 357432
Ave neighs/atom = 89.358000
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 = 252.80461897279, Press = -2.72176901952235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17540.157   -17540.157   -17668.415   -17668.415    248.12426    248.12426    44061.487    44061.487    184.12103    184.12103 
   21000   -17537.827   -17537.827   -17667.597   -17667.597    251.04939    251.04939    44082.911    44082.911   -568.05821   -568.05821 
Loop time of 117.06 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.738 ns/day, 32.517 hours/ns, 8.543 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.78     | 116.78     | 116.78     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058811   | 0.058811   | 0.058811   |   0.0 |  0.05
Output  | 6.43e-05   | 6.43e-05   | 6.43e-05   |   0.0 |  0.00
Modify  | 0.19701    | 0.19701    | 0.19701    |   0.0 |  0.17
Other   |            | 0.01914    |            |       |  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:      357804.0 ave      357804 max      357804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 357804
Ave neighs/atom = 89.451000
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 = 252.834476518955, Press = -2.86184717927118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17537.827   -17537.827   -17667.597   -17667.597    251.04939    251.04939    44082.911    44082.911   -568.05821   -568.05821 
   22000   -17535.455   -17535.455   -17668.331   -17668.331    257.05782    257.05782    44060.825    44060.825    305.33362    305.33362 
Loop time of 115.489 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.748 ns/day, 32.080 hours/ns, 8.659 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.25     | 115.25     | 115.25     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038831   | 0.038831   | 0.038831   |   0.0 |  0.03
Output  | 4.3e-05    | 4.3e-05    | 4.3e-05    |   0.0 |  0.00
Modify  | 0.17672    | 0.17672    | 0.17672    |   0.0 |  0.15
Other   |            | 0.01957    |            |       |  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:      357318.0 ave      357318 max      357318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 357318
Ave neighs/atom = 89.329500
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 = 252.837617673573, Press = -2.43111368857162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17535.455   -17535.455   -17668.331   -17668.331    257.05782    257.05782    44060.825    44060.825    305.33362    305.33362 
   23000   -17535.833   -17535.833   -17665.091   -17665.091    250.05765    250.05765    44100.391    44100.391   -1094.6276   -1094.6276 
Loop time of 119.423 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.723 ns/day, 33.173 hours/ns, 8.374 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    | 119.18     | 119.18     | 119.18     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039015   | 0.039015   | 0.039015   |   0.0 |  0.03
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.18917    | 0.18917    | 0.18917    |   0.0 |  0.16
Other   |            | 0.0193     |            |       |  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:      357644.0 ave      357644 max      357644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 357644
Ave neighs/atom = 89.411000
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 = 252.955743050026, Press = -3.43347325806239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17535.833   -17535.833   -17665.091   -17665.091    250.05765    250.05765    44100.391    44100.391   -1094.6276   -1094.6276 
   24000   -17537.206   -17537.206   -17667.683   -17667.683    252.41707    252.41707    44044.597    44044.597    990.12051    990.12051 
Loop time of 116.953 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.739 ns/day, 32.487 hours/ns, 8.550 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.64     | 116.64     | 116.64     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03842    | 0.03842    | 0.03842    |   0.0 |  0.03
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.25245    | 0.25245    | 0.25245    |   0.0 |  0.22
Other   |            | 0.01909    |            |       |  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:      357648.0 ave      357648 max      357648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 357648
Ave neighs/atom = 89.412000
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
44068.7439716675

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0