# 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 = 0.002 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_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17648.467   -17648.467       -17800       -17800       293.15       293.15    43665.961    43665.961    3706.6685    3706.6685 
    1000   -17487.003   -17487.003    -17647.09    -17647.09    309.69993    309.69993    44102.496    44102.496    1408.9329    1408.9329 
Loop time of 129.743 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.666 ns/day, 36.040 hours/ns, 7.708 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.48     | 129.48     | 129.48     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038371   | 0.038371   | 0.038371   |   0.0 |  0.03
Output  | 3.91e-05   | 3.91e-05   | 3.91e-05   |   0.0 |  0.00
Modify  | 0.18552    | 0.18552    | 0.18552    |   0.0 |  0.14
Other   |            | 0.0377     |            |       |  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:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17487.003   -17487.003    -17647.09    -17647.09    309.69993    309.69993    44102.496    44102.496    1408.9329    1408.9329 
    2000   -17496.275   -17496.275     -17644.8     -17644.8    287.33327    287.33327    44121.455    44121.455    637.13346    637.13346 
Loop time of 135.512 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.638 ns/day, 37.642 hours/ns, 7.379 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    | 135.22     | 135.22     | 135.22     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03921    | 0.03921    | 0.03921    |   0.0 |  0.03
Output  | 4.25e-05   | 4.25e-05   | 4.25e-05   |   0.0 |  0.00
Modify  | 0.23682    | 0.23682    | 0.23682    |   0.0 |  0.17
Other   |            | 0.01842    |            |       |  0.01

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:      534320.0 ave      534320 max      534320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534320
Ave neighs/atom = 133.58000
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17496.275   -17496.275     -17644.8     -17644.8    287.33327    287.33327    44121.455    44121.455    637.13346    637.13346 
    3000   -17495.815   -17495.815   -17645.438   -17645.438    289.45591    289.45591    44134.827    44134.827   -19.666849   -19.666849 
Loop time of 134.673 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.642 ns/day, 37.409 hours/ns, 7.425 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.4      | 134.4      | 134.4      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037847   | 0.037847   | 0.037847   |   0.0 |  0.03
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.19491    | 0.19491    | 0.19491    |   0.0 |  0.14
Other   |            | 0.0381     |            |       |  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:      534090.0 ave      534090 max      534090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534090
Ave neighs/atom = 133.52250
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17495.815   -17495.815   -17645.438   -17645.438    289.45591    289.45591    44134.827    44134.827   -19.666849   -19.666849 
    4000   -17492.876   -17492.876   -17644.629   -17644.629    293.57513    293.57513    44139.817    44139.817   -31.561788   -31.561788 
Loop time of 137.235 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.630 ns/day, 38.121 hours/ns, 7.287 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    | 136.89     | 136.89     | 136.89     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057447   | 0.057447   | 0.057447   |   0.0 |  0.04
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.24416    | 0.24416    | 0.24416    |   0.0 |  0.18
Other   |            | 0.04805    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      534060.0 ave      534060 max      534060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534060
Ave neighs/atom = 133.51500
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17492.876   -17492.876   -17644.629   -17644.629    293.57513    293.57513    44139.817    44139.817   -31.561788   -31.561788 
    5000   -17497.431   -17497.431   -17647.665   -17647.665    290.63894    290.63894     44145.24     44145.24   -589.10269   -589.10269 
Loop time of 131.281 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.658 ns/day, 36.467 hours/ns, 7.617 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.04     | 131.04     | 131.04     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037577   | 0.037577   | 0.037577   |   0.0 |  0.03
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.18484    | 0.18484    | 0.18484    |   0.0 |  0.14
Other   |            | 0.01785    |            |       |  0.01

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:      533996.0 ave      533996 max      533996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533996
Ave neighs/atom = 133.49900
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 = 290.550102497525, Press = 199.798088680456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17497.431   -17497.431   -17647.665   -17647.665    290.63894    290.63894     44145.24     44145.24   -589.10269   -589.10269 
    6000   -17491.853   -17491.853   -17643.216   -17643.216    292.82197    292.82197    44171.251    44171.251   -1204.8649   -1204.8649 
Loop time of 135.903 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.636 ns/day, 37.751 hours/ns, 7.358 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    | 135.6      | 135.6      | 135.6      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078182   | 0.078182   | 0.078182   |   0.0 |  0.06
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.20735    | 0.20735    | 0.20735    |   0.0 |  0.15
Other   |            | 0.01788    |            |       |  0.01

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:      534228.0 ave      534228 max      534228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534228
Ave neighs/atom = 133.55700
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 = 292.757266590946, Press = -12.0294743810934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17491.853   -17491.853   -17643.216   -17643.216    292.82197    292.82197    44171.251    44171.251   -1204.8649   -1204.8649 
    7000   -17497.292   -17497.292   -17647.577   -17647.577      290.738      290.738    44148.837    44148.837   -719.75126   -719.75126 
Loop time of 138.668 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.623 ns/day, 38.519 hours/ns, 7.211 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    | 138.41     | 138.41     | 138.41     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057844   | 0.057844   | 0.057844   |   0.0 |  0.04
Output  | 3.4e-05    | 3.4e-05    | 3.4e-05    |   0.0 |  0.00
Modify  | 0.18148    | 0.18148    | 0.18148    |   0.0 |  0.13
Other   |            | 0.01796    |            |       |  0.01

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:      533738.0 ave      533738 max      533738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533738
Ave neighs/atom = 133.43450
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 = 292.993007962084, Press = -28.5479518707863
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17497.292   -17497.292   -17647.577   -17647.577      290.738      290.738    44148.837    44148.837   -719.75126   -719.75126 
    8000   -17494.092   -17494.092   -17648.707   -17648.707    299.11412    299.11412    44109.928    44109.928     843.7263     843.7263 
Loop time of 132.514 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.652 ns/day, 36.810 hours/ns, 7.546 timesteps/s
83.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.27     | 132.27     | 132.27     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037901   | 0.037901   | 0.037901   |   0.0 |  0.03
Output  | 2.8e-05    | 2.8e-05    | 2.8e-05    |   0.0 |  0.00
Modify  | 0.19329    | 0.19329    | 0.19329    |   0.0 |  0.15
Other   |            | 0.01786    |            |       |  0.01

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:      534262.0 ave      534262 max      534262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534262
Ave neighs/atom = 133.56550
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 = 292.930531380305, Press = -13.1036982442504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17494.092   -17494.092   -17648.707   -17648.707    299.11412    299.11412    44109.928    44109.928     843.7263     843.7263 
    9000   -17496.707   -17496.707   -17648.479   -17648.479    293.61303    293.61303    44104.952    44104.952    1021.4726    1021.4726 
Loop time of 133.346 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.648 ns/day, 37.040 hours/ns, 7.499 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.06     | 133.06     | 133.06     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058536   | 0.058536   | 0.058536   |   0.0 |  0.04
Output  | 3.41e-05   | 3.41e-05   | 3.41e-05   |   0.0 |  0.00
Modify  | 0.18096    | 0.18096    | 0.18096    |   0.0 |  0.14
Other   |            | 0.04795    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      534344.0 ave      534344 max      534344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534344
Ave neighs/atom = 133.58600
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 = 292.78349963311, Press = 1.48696693962214
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17496.707   -17496.707   -17648.479   -17648.479    293.61303    293.61303    44104.952    44104.952    1021.4726    1021.4726 
   10000   -17491.841   -17491.841   -17644.985   -17644.985    296.26714    296.26714    44126.077    44126.077    516.23667    516.23667 
Loop time of 143.111 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.604 ns/day, 39.753 hours/ns, 6.988 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.86     | 142.86     | 142.86     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047405   | 0.047405   | 0.047405   |   0.0 |  0.03
Output  | 3.46e-05   | 3.46e-05   | 3.46e-05   |   0.0 |  0.00
Modify  | 0.18508    | 0.18508    | 0.18508    |   0.0 |  0.13
Other   |            | 0.0181     |            |       |  0.01

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:      534400.0 ave      534400 max      534400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534400
Ave neighs/atom = 133.60000
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 = 292.804587058503, Press = 6.51659491800833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17491.841   -17491.841   -17644.985   -17644.985    296.26714    296.26714    44126.077    44126.077    516.23667    516.23667 
   11000   -17501.506   -17501.506    -17646.67    -17646.67    280.83003    280.83003    44125.851    44125.851    110.48369    110.48369 
Loop time of 135.064 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.640 ns/day, 37.518 hours/ns, 7.404 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.78     | 134.78     | 134.78     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038404   | 0.038404   | 0.038404   |   0.0 |  0.03
Output  | 3.36e-05   | 3.36e-05   | 3.36e-05   |   0.0 |  0.00
Modify  | 0.20564    | 0.20564    | 0.20564    |   0.0 |  0.15
Other   |            | 0.0381     |            |       |  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:      534006.0 ave      534006 max      534006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534006
Ave neighs/atom = 133.50150
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 = 292.733059896469, Press = 6.19062756168227
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17501.506   -17501.506    -17646.67    -17646.67    280.83003    280.83003    44125.851    44125.851    110.48369    110.48369 
   12000   -17492.415   -17492.415   -17647.913   -17647.913    300.82267    300.82267    44205.433    44205.433   -2993.2436   -2993.2436 
Loop time of 139.009 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.622 ns/day, 38.614 hours/ns, 7.194 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    | 138.71     | 138.71     | 138.71     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058162   | 0.058162   | 0.058162   |   0.0 |  0.04
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.22226    | 0.22226    | 0.22226    |   0.0 |  0.16
Other   |            | 0.01817    |            |       |  0.01

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:      534138.0 ave      534138 max      534138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534138
Ave neighs/atom = 133.53450
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 = 292.636639947089, Press = 6.39569373974012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17492.415   -17492.415   -17647.913   -17647.913    300.82267    300.82267    44205.433    44205.433   -2993.2436   -2993.2436 
   13000   -17498.466   -17498.466   -17648.769   -17648.769    290.77106    290.77106    44190.727    44190.727   -2587.4797   -2587.4797 
Loop time of 132.582 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.652 ns/day, 36.828 hours/ns, 7.543 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.34     | 132.34     | 132.34     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057819   | 0.057819   | 0.057819   |   0.0 |  0.04
Output  | 2.72e-05   | 2.72e-05   | 2.72e-05   |   0.0 |  0.00
Modify  | 0.16288    | 0.16288    | 0.16288    |   0.0 |  0.12
Other   |            | 0.01799    |            |       |  0.01

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:      533922.0 ave      533922 max      533922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533922
Ave neighs/atom = 133.48050
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 = 292.693266883323, Press = -0.483226574390502
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17498.466   -17498.466   -17648.769   -17648.769    290.77106    290.77106    44190.727    44190.727   -2587.4797   -2587.4797 
   14000   -17494.861   -17494.861   -17645.885   -17645.885    292.16604    292.16604    44161.448    44161.448    -1062.379    -1062.379 
Loop time of 132.944 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.650 ns/day, 36.929 hours/ns, 7.522 timesteps/s
83.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.67     | 132.67     | 132.67     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073868   | 0.073868   | 0.073868   |   0.0 |  0.06
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.18014    | 0.18014    | 0.18014    |   0.0 |  0.14
Other   |            | 0.01791    |            |       |  0.01

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:      534040.0 ave      534040 max      534040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534040
Ave neighs/atom = 133.51000
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 = 292.822595984271, Press = -2.23262771207058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17494.861   -17494.861   -17645.885   -17645.885    292.16604    292.16604    44161.448    44161.448    -1062.379    -1062.379 
   15000   -17491.079   -17491.079   -17644.358   -17644.358    296.52888    296.52888     44141.07     44141.07   -27.015596   -27.015596 
Loop time of 137.036 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.630 ns/day, 38.066 hours/ns, 7.297 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    | 136.7      | 136.7      | 136.7      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058719   | 0.058719   | 0.058719   |   0.0 |  0.04
Output  | 2.8e-05    | 2.8e-05    | 2.8e-05    |   0.0 |  0.00
Modify  | 0.26092    | 0.26092    | 0.26092    |   0.0 |  0.19
Other   |            | 0.01822    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5845.00 ave        5845 max        5845 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:      534046.0 ave      534046 max      534046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534046
Ave neighs/atom = 133.51150
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 = 292.950948525167, Press = -0.814899850151041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17491.079   -17491.079   -17644.358   -17644.358    296.52888    296.52888     44141.07     44141.07   -27.015596   -27.015596 
   16000   -17498.063   -17498.063   -17650.199   -17650.199    294.31849    294.31849    44116.906    44116.906    390.52495    390.52495 
Loop time of 132.383 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.653 ns/day, 36.773 hours/ns, 7.554 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.17     | 132.17     | 132.17     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037959   | 0.037959   | 0.037959   |   0.0 |  0.03
Output  | 3.38e-05   | 3.38e-05   | 3.38e-05   |   0.0 |  0.00
Modify  | 0.1609     | 0.1609     | 0.1609     |   0.0 |  0.12
Other   |            | 0.01811    |            |       |  0.01

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:      533998.0 ave      533998 max      533998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533998
Ave neighs/atom = 133.49950
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 = 293.098281288552, Press = -0.358657863851007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17498.063   -17498.063   -17650.199   -17650.199    294.31849    294.31849    44116.906    44116.906    390.52495    390.52495 
   17000   -17492.765   -17492.765   -17644.552   -17644.552    293.64193    293.64193    44084.182    44084.182    2233.9971    2233.9971 
Loop time of 134.593 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.642 ns/day, 37.387 hours/ns, 7.430 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    | 134.36     | 134.36     | 134.36     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057978   | 0.057978   | 0.057978   |   0.0 |  0.04
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.16004    | 0.16004    | 0.16004    |   0.0 |  0.12
Other   |            | 0.01808    |            |       |  0.01

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:      534448.0 ave      534448 max      534448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534448
Ave neighs/atom = 133.61200
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 = 293.162173152756, Press = 0.733171852203094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17492.765   -17492.765   -17644.552   -17644.552    293.64193    293.64193    44084.182    44084.182    2233.9971    2233.9971 
   18000   -17495.555   -17495.555    -17648.79    -17648.79    296.44343    296.44343    44071.768    44071.768    2333.1998    2333.1998 
Loop time of 128.689 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.671 ns/day, 35.747 hours/ns, 7.771 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.45     | 128.45     | 128.45     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037933   | 0.037933   | 0.037933   |   0.0 |  0.03
Output  | 5.02e-05   | 5.02e-05   | 5.02e-05   |   0.0 |  0.00
Modify  | 0.18472    | 0.18472    | 0.18472    |   0.0 |  0.14
Other   |            | 0.01787    |            |       |  0.01

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:      534278.0 ave      534278 max      534278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534278
Ave neighs/atom = 133.56950
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 = 293.173922690233, Press = 4.09456640668948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17495.555   -17495.555    -17648.79    -17648.79    296.44343    296.44343    44071.768    44071.768    2333.1998    2333.1998 
   19000   -17491.345   -17491.345   -17646.751   -17646.751     300.6424     300.6424    44131.005    44131.005    110.71942    110.71942 
Loop time of 138.095 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.626 ns/day, 38.360 hours/ns, 7.241 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    | 137.82     | 137.82     | 137.82     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037926   | 0.037926   | 0.037926   |   0.0 |  0.03
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.22115    | 0.22115    | 0.22115    |   0.0 |  0.16
Other   |            | 0.01806    |            |       |  0.01

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:      534382.0 ave      534382 max      534382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534382
Ave neighs/atom = 133.59550
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 = 293.211854704996, Press = 4.42251043877124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17491.345   -17491.345   -17646.751   -17646.751     300.6424     300.6424    44131.005    44131.005    110.71942    110.71942 
   20000   -17495.842   -17495.842   -17644.355   -17644.355    287.30976    287.30976     44142.34     44142.34   -201.67878   -201.67878 
Loop time of 140.542 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 39.040 hours/ns, 7.115 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    | 140.31     | 140.31     | 140.31     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038308   | 0.038308   | 0.038308   |   0.0 |  0.03
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.16001    | 0.16001    | 0.16001    |   0.0 |  0.11
Other   |            | 0.03805    |            |       |  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:      534212.0 ave      534212 max      534212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534212
Ave neighs/atom = 133.55300
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 = 293.274800023571, Press = 2.4915108601573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17495.842   -17495.842   -17644.355   -17644.355    287.30976    287.30976     44142.34     44142.34   -201.67878   -201.67878 
   21000   -17494.804   -17494.804   -17647.385   -17647.385     295.1779     295.1779     44150.54     44150.54   -799.99678   -799.99678 
Loop time of 133.579 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.647 ns/day, 37.105 hours/ns, 7.486 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    | 133.32     | 133.32     | 133.32     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037721   | 0.037721   | 0.037721   |   0.0 |  0.03
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.20538    | 0.20538    | 0.20538    |   0.0 |  0.15
Other   |            | 0.01789    |            |       |  0.01

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:      534010.0 ave      534010 max      534010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534010
Ave neighs/atom = 133.50250
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 = 293.290886686993, Press = 0.852325978464978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17494.804   -17494.804   -17647.385   -17647.385     295.1779     295.1779     44150.54     44150.54   -799.99678   -799.99678 
   22000   -17495.861   -17495.861   -17647.174   -17647.174    292.72544    292.72544    44135.948    44135.948    -207.7921    -207.7921 
Loop time of 131.537 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.657 ns/day, 36.538 hours/ns, 7.602 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.27     | 131.27     | 131.27     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039975   | 0.039975   | 0.039975   |   0.0 |  0.03
Output  | 3.43e-05   | 3.43e-05   | 3.43e-05   |   0.0 |  0.00
Modify  | 0.21107    | 0.21107    | 0.21107    |   0.0 |  0.16
Other   |            | 0.01835    |            |       |  0.01

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:      534088.0 ave      534088 max      534088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534088
Ave neighs/atom = 133.52200
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
44134.2616659597

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0