# 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 3.521391749382019*${_u_distance}
variable latticeconst_converted equal 3.521391749382019*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139174938202
Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917
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 (35.213917 35.213917 35.213917)
  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_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_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 43665.9614516893    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9614516893*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9614516893 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    43665.961    43665.961    3200.9264    3200.9264 
    1000   -17530.093   -17530.093   -17668.356   -17668.356    267.47983    267.47983    44119.697    44119.697   -2026.3002   -2026.3002 
Loop time of 110.74 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.780 ns/day, 30.761 hours/ns, 9.030 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.47     | 110.47     | 110.47     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037814   | 0.037814   | 0.037814   |   0.0 |  0.03
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.1946     | 0.1946     | 0.1946     |   0.0 |  0.18
Other   |            | 0.03801    |            |       |  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:      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   -2026.3002   -2026.3002 
    2000   -17537.851   -17537.851   -17665.863   -17665.863    247.64814    247.64814    44046.438    44046.438    1072.7766    1072.7766 
Loop time of 117.091 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.738 ns/day, 32.525 hours/ns, 8.540 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    | 116.82     | 116.82     | 116.82     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063652   | 0.063652   | 0.063652   |   0.0 |  0.05
Output  | 4.36e-05   | 4.36e-05   | 4.36e-05   |   0.0 |  0.00
Modify  | 0.18798    | 0.18798    | 0.18798    |   0.0 |  0.16
Other   |            | 0.01783    |            |       |  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    1072.7766    1072.7766 
    3000   -17537.617   -17537.617   -17668.667   -17668.667    253.52538    253.52538    44068.269    44068.269   -111.50597   -111.50597 
Loop time of 115.769 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.746 ns/day, 32.158 hours/ns, 8.638 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    | 115.48     | 115.48     | 115.48     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057573   | 0.057573   | 0.057573   |   0.0 |  0.05
Output  | 0.0001405  | 0.0001405  | 0.0001405  |   0.0 |  0.00
Modify  | 0.21723    | 0.21723    | 0.21723    |   0.0 |  0.19
Other   |            | 0.01807    |            |       |  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:      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    253.52538    253.52538    44068.269    44068.269   -111.50597   -111.50597 
    4000   -17535.019   -17535.019   -17664.216   -17664.216    249.94055    249.94055    44083.053    44083.053   -268.15945   -268.15945 
Loop time of 114.915 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.752 ns/day, 31.921 hours/ns, 8.702 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.64     | 114.64     | 114.64     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03766    | 0.03766    | 0.03766    |   0.0 |  0.03
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.21845    | 0.21845    | 0.21845    |   0.0 |  0.19
Other   |            | 0.01816    |            |       |  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   -268.15945   -268.15945 
    5000   -17538.817   -17538.817   -17671.232   -17671.232    256.16704    256.16704    44032.977    44032.977    1228.5519    1228.5519 
Loop time of 116.342 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.743 ns/day, 32.317 hours/ns, 8.595 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.09     | 116.09     | 116.09     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037773   | 0.037773   | 0.037773   |   0.0 |  0.03
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.19657    | 0.19657    | 0.19657    |   0.0 |  0.17
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:      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 = 250.913476608182, Press = -532.832232142038
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    256.16704    256.16704    44032.977    44032.977    1228.5519    1228.5519 
    6000   -17534.041   -17534.041   -17664.645   -17664.645    252.66261    252.66261    44110.352    44110.352    -1397.055    -1397.055 
Loop time of 113.464 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.518 hours/ns, 8.813 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    | 113.23     | 113.23     | 113.23     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037529   | 0.037529   | 0.037529   |   0.0 |  0.03
Output  | 2.78e-05   | 2.78e-05   | 2.78e-05   |   0.0 |  0.00
Modify  | 0.18       | 0.18       | 0.18       |   0.0 |  0.16
Other   |            | 0.01811    |            |       |  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 = 252.808174802862, Press = -42.2790134896405
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    -1397.055    -1397.055 
    7000   -17538.784   -17538.784   -17668.817   -17668.817    251.55639    251.55639    44033.259    44033.259    1429.1707    1429.1707 
Loop time of 115.679 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.747 ns/day, 32.133 hours/ns, 8.645 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.42     | 115.42     | 115.42     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057379   | 0.057379   | 0.057379   |   0.0 |  0.05
Output  | 2.72e-05   | 2.72e-05   | 2.72e-05   |   0.0 |  0.00
Modify  | 0.16031    | 0.16031    | 0.16031    |   0.0 |  0.14
Other   |            | 0.03796    |            |       |  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:      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 = 253.028788357924, Press = -5.41000998158661
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    1429.1707    1429.1707 
    8000   -17536.264   -17536.264   -17670.456   -17670.456    259.60338    259.60338    44076.851    44076.851   -566.33493   -566.33493 
Loop time of 118.85 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.727 ns/day, 33.014 hours/ns, 8.414 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.53     | 118.53     | 118.53     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03738    | 0.03738    | 0.03738    |   0.0 |  0.03
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.26179    | 0.26179    | 0.26179    |   0.0 |  0.22
Other   |            | 0.018      |            |       |  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 = 253.007077281112, Press = -29.310947444706
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   -566.33493   -566.33493 
    9000    -17537.79    -17537.79   -17668.187   -17668.187    252.26117    252.26117    44093.367    44093.367   -1040.9329   -1040.9329 
Loop time of 114.601 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.754 ns/day, 31.834 hours/ns, 8.726 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    | 114.33     | 114.33     | 114.33     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078035   | 0.078035   | 0.078035   |   0.0 |  0.07
Output  | 3.42e-05   | 3.42e-05   | 3.42e-05   |   0.0 |  0.00
Modify  | 0.17956    | 0.17956    | 0.17956    |   0.0 |  0.16
Other   |            | 0.018      |            |       |  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 = 252.578876688117, Press = -2.44064054235846
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    252.26117    252.26117    44093.367    44093.367   -1040.9329   -1040.9329 
   10000   -17536.061   -17536.061   -17667.104   -17667.104    253.51185    253.51185    44030.478    44030.478    1715.3627    1715.3627 
Loop time of 116.132 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.744 ns/day, 32.259 hours/ns, 8.611 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.86     | 115.86     | 115.86     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037466   | 0.037466   | 0.037466   |   0.0 |  0.03
Output  | 5.38e-05   | 5.38e-05   | 5.38e-05   |   0.0 |  0.00
Modify  | 0.22137    | 0.22137    | 0.22137    |   0.0 |  0.19
Other   |            | 0.01802    |            |       |  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 = 252.499438617486, Press = -9.90854492443326
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    253.51185    253.51185    44030.478    44030.478    1715.3627    1715.3627 
   11000     -17536.5     -17536.5   -17665.642   -17665.642    249.83396    249.83396    44110.878    44110.878   -1599.8352   -1599.8352 
Loop time of 112.289 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.769 ns/day, 31.191 hours/ns, 8.906 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.03     | 112.03     | 112.03     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057086   | 0.057086   | 0.057086   |   0.0 |  0.05
Output  | 3.46e-05   | 3.46e-05   | 3.46e-05   |   0.0 |  0.00
Modify  | 0.17964    | 0.17964    | 0.17964    |   0.0 |  0.16
Other   |            | 0.0181     |            |       |  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 = 252.498977701882, Press = -9.4413756467115
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     -17536.5     -17536.5   -17665.642   -17665.642    249.83396    249.83396    44110.878    44110.878   -1599.8352   -1599.8352 
   12000   -17542.273   -17542.273   -17669.749   -17669.749    246.61166    246.61166    44038.669    44038.669    1017.8292    1017.8292 
Loop time of 119.674 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.722 ns/day, 33.243 hours/ns, 8.356 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.4      | 119.4      | 119.4      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03743    | 0.03743    | 0.03743    |   0.0 |  0.03
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.20106    | 0.20106    | 0.20106    |   0.0 |  0.17
Other   |            | 0.03807    |            |       |  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:      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 = 252.509909095614, Press = -1.18153615289616
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    246.61166    246.61166    44038.669    44038.669    1017.8292    1017.8292 
   13000   -17535.201   -17535.201   -17668.989   -17668.989    258.82341    258.82341    44075.228    44075.228   -283.72235   -283.72235 
Loop time of 118.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.728 ns/day, 32.961 hours/ns, 8.427 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    | 118.4      | 118.4      | 118.4      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037649   | 0.037649   | 0.037649   |   0.0 |  0.03
Output  | 3.43e-05   | 3.43e-05   | 3.43e-05   |   0.0 |  0.00
Modify  | 0.18059    | 0.18059    | 0.18059    |   0.0 |  0.15
Other   |            | 0.03818    |            |       |  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:      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 = 252.470523256819, Press = -8.51156377053374
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   -17535.201   -17535.201   -17668.989   -17668.989    258.82341    258.82341    44075.228    44075.228   -283.72235   -283.72235 
   14000   -17538.316   -17538.316   -17670.221   -17670.221    255.17951    255.17951    44077.554    44077.554    -569.3556    -569.3556 
Loop time of 115.777 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.746 ns/day, 32.160 hours/ns, 8.637 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    | 115.47     | 115.47     | 115.47     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037284   | 0.037284   | 0.037284   |   0.0 |  0.03
Output  | 3.4e-05    | 3.4e-05    | 3.4e-05    |   0.0 |  0.00
Modify  | 0.2502     | 0.2502     | 0.2502     |   0.0 |  0.22
Other   |            | 0.01797    |            |       |  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:      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 = 252.424598007505, Press = -2.98649465843951
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   -17538.316   -17538.316   -17670.221   -17670.221    255.17951    255.17951    44077.554    44077.554    -569.3556    -569.3556 
   15000   -17536.267   -17536.267   -17667.154   -17667.154    253.20972    253.20972    44044.534    44044.534    1117.8884    1117.8884 
Loop time of 116.485 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.742 ns/day, 32.357 hours/ns, 8.585 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.23     | 116.23     | 116.23     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037372   | 0.037372   | 0.037372   |   0.0 |  0.03
Output  | 3.4e-05    | 3.4e-05    | 3.4e-05    |   0.0 |  0.00
Modify  | 0.19952    | 0.19952    | 0.19952    |   0.0 |  0.17
Other   |            | 0.01786    |            |       |  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 = 252.350868777425, Press = -4.91487984066007
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   -17536.267   -17536.267   -17667.154   -17667.154    253.20972    253.20972    44044.534    44044.534    1117.8884    1117.8884 
   16000   -17539.635   -17539.635   -17670.708   -17670.708    253.56902    253.56902    44129.338    44129.338   -2829.0361   -2829.0361 
Loop time of 117.663 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.734 ns/day, 32.684 hours/ns, 8.499 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.4      | 117.4      | 117.4      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037756   | 0.037756   | 0.037756   |   0.0 |  0.03
Output  | 2.69e-05   | 2.69e-05   | 2.69e-05   |   0.0 |  0.00
Modify  | 0.21031    | 0.21031    | 0.21031    |   0.0 |  0.18
Other   |            | 0.01794    |            |       |  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:      358220.0 ave      358220 max      358220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358220
Ave neighs/atom = 89.555000
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 = 252.424575605688, Press = -5.39677332299178
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   -17539.635   -17539.635   -17670.708   -17670.708    253.56902    253.56902    44129.338    44129.338   -2829.0361   -2829.0361 
   17000   -17535.406   -17535.406   -17668.396   -17668.396    257.27879    257.27879    44019.933    44019.933    2015.1012    2015.1012 
Loop time of 117.5 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.735 ns/day, 32.639 hours/ns, 8.511 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.22     | 117.22     | 117.22     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037488   | 0.037488   | 0.037488   |   0.0 |  0.03
Output  | 3.23e-05   | 3.23e-05   | 3.23e-05   |   0.0 |  0.00
Modify  | 0.2199     | 0.2199     | 0.2199     |   0.0 |  0.19
Other   |            | 0.02095    |            |       |  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 = 252.574171076058, Press = -0.705773200275031
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   -17535.406   -17535.406   -17668.396   -17668.396    257.27879    257.27879    44019.933    44019.933    2015.1012    2015.1012 
   18000   -17534.354   -17534.354   -17664.083   -17664.083    250.97077    250.97077     44084.44     44084.44   -353.89131   -353.89131 
Loop time of 116.293 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.743 ns/day, 32.304 hours/ns, 8.599 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.02     | 116.02     | 116.02     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074151   | 0.074151   | 0.074151   |   0.0 |  0.06
Output  | 6.22e-05   | 6.22e-05   | 6.22e-05   |   0.0 |  0.00
Modify  | 0.18057    | 0.18057    | 0.18057    |   0.0 |  0.16
Other   |            | 0.01788    |            |       |  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:      358460.0 ave      358460 max      358460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358460
Ave neighs/atom = 89.615000
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 = 252.664305723977, Press = -5.25859235323779
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   -17534.354   -17534.354   -17664.083   -17664.083    250.97077    250.97077     44084.44     44084.44   -353.89131   -353.89131 
   19000   -17539.187   -17539.187   -17669.835   -17669.835    252.74904    252.74904    44064.335    44064.335   -57.491942   -57.491942 
Loop time of 115.288 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.749 ns/day, 32.024 hours/ns, 8.674 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.05     | 115.05     | 115.05     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037361   | 0.037361   | 0.037361   |   0.0 |  0.03
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.17814    | 0.17814    | 0.17814    |   0.0 |  0.15
Other   |            | 0.01797    |            |       |  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:      358088.0 ave      358088 max      358088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358088
Ave neighs/atom = 89.522000
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 = 252.786776118895, Press = -1.81644392633179
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   -17539.187   -17539.187   -17669.835   -17669.835    252.74904    252.74904    44064.335    44064.335   -57.491942   -57.491942 
   20000   -17540.313   -17540.313   -17668.484   -17668.484    247.95577    247.95577    44061.471    44061.471    175.36568    175.36568 
Loop time of 117.588 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.735 ns/day, 32.663 hours/ns, 8.504 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.33     | 117.33     | 117.33     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037893   | 0.037893   | 0.037893   |   0.0 |  0.03
Output  | 3.4e-05    | 3.4e-05    | 3.4e-05    |   0.0 |  0.00
Modify  | 0.20035    | 0.20035    | 0.20035    |   0.0 |  0.17
Other   |            | 0.01813    |            |       |  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:      357442.0 ave      357442 max      357442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 357442
Ave neighs/atom = 89.360500
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 = 252.81383379514, Press = -2.7279648549026
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   -17540.313   -17540.313   -17668.484   -17668.484    247.95577    247.95577    44061.471    44061.471    175.36568    175.36568 
   21000   -17536.703   -17536.703   -17667.023   -17667.023    252.11169    252.11169    44083.242    44083.242   -509.18402   -509.18402 
Loop time of 116.428 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.742 ns/day, 32.341 hours/ns, 8.589 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.16     | 116.16     | 116.16     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042956   | 0.042956   | 0.042956   |   0.0 |  0.04
Output  | 5.42e-05   | 5.42e-05   | 5.42e-05   |   0.0 |  0.00
Modify  | 0.2021     | 0.2021     | 0.2021     |   0.0 |  0.17
Other   |            | 0.01812    |            |       |  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:      357806.0 ave      357806 max      357806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 357806
Ave neighs/atom = 89.451500
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 = 252.839680038061, Press = -2.97613191422223
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   -17536.703   -17536.703   -17667.023   -17667.023    252.11169    252.11169    44083.242    44083.242   -509.18402   -509.18402 
   22000   -17530.713   -17530.713   -17665.831   -17665.831    261.39573    261.39573    44071.521    44071.521    173.11688    173.11688 
Loop time of 114.152 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.757 ns/day, 31.709 hours/ns, 8.760 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    | 113.85     | 113.85     | 113.85     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057194   | 0.057194   | 0.057194   |   0.0 |  0.05
Output  | 2.55e-05   | 2.55e-05   | 2.55e-05   |   0.0 |  0.00
Modify  | 0.22217    | 0.22217    | 0.22217    |   0.0 |  0.19
Other   |            | 0.01795    |            |       |  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:      357394.0 ave      357394 max      357394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 357394
Ave neighs/atom = 89.348500
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 = 252.850026867162, Press = -2.35806040608826
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   -17530.713   -17530.713   -17665.831   -17665.831    261.39573    261.39573    44071.521    44071.521    173.11688    173.11688 
   23000   -17537.385   -17537.385   -17665.949   -17665.949    248.71513    248.71513    44095.608    44095.608   -999.54497   -999.54497 
Loop time of 118.711 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.728 ns/day, 32.975 hours/ns, 8.424 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    | 118.47     | 118.47     | 118.47     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037781   | 0.037781   | 0.037781   |   0.0 |  0.03
Output  | 2.75e-05   | 2.75e-05   | 2.75e-05   |   0.0 |  0.00
Modify  | 0.18169    | 0.18169    | 0.18169    |   0.0 |  0.15
Other   |            | 0.01805    |            |       |  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:      357812.0 ave      357812 max      357812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 357812
Ave neighs/atom = 89.453000
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 = 252.959854226072, Press = -3.2611558889865
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   -17537.385   -17537.385   -17665.949   -17665.949    248.71513    248.71513    44095.608    44095.608   -999.54497   -999.54497 
   24000   -17533.844   -17533.844   -17665.919   -17665.919    255.50885    255.50885    44049.781    44049.781    994.54864    994.54864 
Loop time of 115.809 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.746 ns/day, 32.169 hours/ns, 8.635 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    | 115.5      | 115.5      | 115.5      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057701   | 0.057701   | 0.057701   |   0.0 |  0.05
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.23665    | 0.23665    | 0.23665    |   0.0 |  0.20
Other   |            | 0.01798    |            |       |  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:      357602.0 ave      357602 max      357602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 357602
Ave neighs/atom = 89.400500
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
44068.7607261088

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0