# 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 3.5200000256299973*${_u_distance}
variable latticeconst_converted equal 3.5200000256299973*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000002563
Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000
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 (35.200000 35.200000 35.200000)
  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_EtesamiAsadi_2018_Ni__MO_937008984446_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 43614.2089526979    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2089526979*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2089526979 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17627.791   -17627.791       -17800       -17800       333.15       333.15    43614.209    43614.209    4217.3699    4217.3699 
    1000   -17442.497   -17442.497   -17623.355   -17623.355    349.88251    349.88251      44211.9      44211.9   -983.54614   -983.54614 
Loop time of 85.2615 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.013 ns/day, 23.684 hours/ns, 11.729 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    | 85.022     | 85.022     | 85.022     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037179   | 0.037179   | 0.037179   |   0.0 |  0.04
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.18406    | 0.18406    | 0.18406    |   0.0 |  0.22
Other   |            | 0.01832    |            |       |  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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17442.497   -17442.497   -17623.355   -17623.355    349.88251    349.88251      44211.9      44211.9   -983.54614   -983.54614 
    2000   -17454.853   -17454.853    -17624.94    -17624.94    329.04539    329.04539     44210.82     44210.82   -1159.3965   -1159.3965 
Loop time of 90.6478 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.953 ns/day, 25.180 hours/ns, 11.032 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    | 90.406     | 90.406     | 90.406     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037721   | 0.037721   | 0.037721   |   0.0 |  0.04
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.18583    | 0.18583    | 0.18583    |   0.0 |  0.21
Other   |            | 0.01814    |            |       |  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:      315116.0 ave      315116 max      315116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315116
Ave neighs/atom = 78.779000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17454.853   -17454.853    -17624.94    -17624.94    329.04539    329.04539     44210.82     44210.82   -1159.3965   -1159.3965 
    3000    -17452.75    -17452.75   -17626.064   -17626.064    335.28795    335.28795    44178.664    44178.664    79.059418    79.059418 
Loop time of 88.978 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.971 ns/day, 24.716 hours/ns, 11.239 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    | 88.723     | 88.723     | 88.723     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037694   | 0.037694   | 0.037694   |   0.0 |  0.04
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.199      | 0.199      | 0.199      |   0.0 |  0.22
Other   |            | 0.01824    |            |       |  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:      314838.0 ave      314838 max      314838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314838
Ave neighs/atom = 78.709500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -17452.75    -17452.75   -17626.064   -17626.064    335.28795    335.28795    44178.664    44178.664    79.059418    79.059418 
    4000   -17450.317   -17450.317   -17625.812   -17625.812     339.5061     339.5061    44165.606    44165.606    680.77012    680.77012 
Loop time of 91.391 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.945 ns/day, 25.386 hours/ns, 10.942 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    | 91.117     | 91.117     | 91.117     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057768   | 0.057768   | 0.057768   |   0.0 |  0.06
Output  | 4.56e-05   | 4.56e-05   | 4.56e-05   |   0.0 |  0.00
Modify  | 0.19714    | 0.19714    | 0.19714    |   0.0 |  0.22
Other   |            | 0.01869    |            |       |  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:      314988.0 ave      314988 max      314988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314988
Ave neighs/atom = 78.747000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17450.317   -17450.317   -17625.812   -17625.812     339.5061     339.5061    44165.606    44165.606    680.77012    680.77012 
    5000   -17454.472   -17454.472   -17625.756   -17625.756     331.3591     331.3591    44207.832    44207.832   -1161.9893   -1161.9893 
Loop time of 87.3323 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.989 ns/day, 24.259 hours/ns, 11.451 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.039     | 87.039     | 87.039     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036934   | 0.036934   | 0.036934   |   0.0 |  0.04
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.23659    | 0.23659    | 0.23659    |   0.0 |  0.27
Other   |            | 0.02012    |            |       |  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:      314882.0 ave      314882 max      314882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314882
Ave neighs/atom = 78.720500
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 = 334.274628507794, Press = -464.243043817571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17454.472   -17454.472   -17625.756   -17625.756     331.3591     331.3591    44207.832    44207.832   -1161.9893   -1161.9893 
    6000   -17448.875   -17448.875   -17621.029   -17621.029    333.04259    333.04259     44230.04     44230.04   -1611.1631   -1611.1631 
Loop time of 87.0871 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.191 hours/ns, 11.483 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.87      | 86.87      | 86.87      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036935   | 0.036935   | 0.036935   |   0.0 |  0.04
Output  | 2.77e-05   | 2.77e-05   | 2.77e-05   |   0.0 |  0.00
Modify  | 0.16175    | 0.16175    | 0.16175    |   0.0 |  0.19
Other   |            | 0.01821    |            |       |  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:      314992.0 ave      314992 max      314992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314992
Ave neighs/atom = 78.748000
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 = 332.653857874216, Press = 15.5956684056698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17448.875   -17448.875   -17621.029   -17621.029    333.04259    333.04259     44230.04     44230.04   -1611.1631   -1611.1631 
    7000     -17455.4     -17455.4   -17626.908   -17626.908    331.79456    331.79456    44148.233    44148.233    1279.3805    1279.3805 
Loop time of 88.7065 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.974 ns/day, 24.641 hours/ns, 11.273 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    | 88.448     | 88.448     | 88.448     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03686    | 0.03686    | 0.03686    |   0.0 |  0.04
Output  | 3.21e-05   | 3.21e-05   | 3.21e-05   |   0.0 |  0.00
Modify  | 0.18346    | 0.18346    | 0.18346    |   0.0 |  0.21
Other   |            | 0.03838    |            |       |  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:      314886.0 ave      314886 max      314886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314886
Ave neighs/atom = 78.721500
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 = 332.994112234073, Press = 26.7053850802095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000     -17455.4     -17455.4   -17626.908   -17626.908    331.79456    331.79456    44148.233    44148.233    1279.3805    1279.3805 
    8000   -17451.131   -17451.131   -17622.705   -17622.705    331.92118    331.92118    44136.743    44136.743    2182.5373    2182.5373 
Loop time of 86.1446 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.003 ns/day, 23.929 hours/ns, 11.608 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    | 85.887     | 85.887     | 85.887     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037374   | 0.037374   | 0.037374   |   0.0 |  0.04
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.2017     | 0.2017     | 0.2017     |   0.0 |  0.23
Other   |            | 0.01838    |            |       |  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:      314984.0 ave      314984 max      314984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314984
Ave neighs/atom = 78.746000
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 = 332.954611407643, Press = -9.09518510698984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17451.131   -17451.131   -17622.705   -17622.705    331.92118    331.92118    44136.743    44136.743    2182.5373    2182.5373 
    9000   -17452.176   -17452.176   -17624.723   -17624.723    333.80397    333.80397     44202.57     44202.57   -802.59957   -802.59957 
Loop time of 84.3567 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.024 ns/day, 23.432 hours/ns, 11.854 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.079     | 84.079     | 84.079     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057185   | 0.057185   | 0.057185   |   0.0 |  0.07
Output  | 3.38e-05   | 3.38e-05   | 3.38e-05   |   0.0 |  0.00
Modify  | 0.2023     | 0.2023     | 0.2023     |   0.0 |  0.24
Other   |            | 0.01826    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      315244.0 ave      315244 max      315244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315244
Ave neighs/atom = 78.811000
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 = 332.782196050746, Press = -12.2812597527005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17452.176   -17452.176   -17624.723   -17624.723    333.80397    333.80397     44202.57     44202.57   -802.59957   -802.59957 
   10000   -17454.959   -17454.959   -17624.035   -17624.035    327.08992    327.08992    44209.855    44209.855   -1103.0952   -1103.0952 
Loop time of 89.3122 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.967 ns/day, 24.809 hours/ns, 11.197 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    | 89.035     | 89.035     | 89.035     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037366   | 0.037366   | 0.037366   |   0.0 |  0.04
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.22146    | 0.22146    | 0.22146    |   0.0 |  0.25
Other   |            | 0.01825    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314994.0 ave      314994 max      314994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314994
Ave neighs/atom = 78.748500
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 = 333.163189021056, Press = -0.762226995184994
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17454.959   -17454.959   -17624.035   -17624.035    327.08992    327.08992    44209.855    44209.855   -1103.0952   -1103.0952 
   11000   -17451.652   -17451.652   -17623.679   -17623.679    332.79628    332.79628    44184.747    44184.747   -16.440117   -16.440117 
Loop time of 86.3227 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.001 ns/day, 23.979 hours/ns, 11.584 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    | 86.085     | 86.085     | 86.085     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037176   | 0.037176   | 0.037176   |   0.0 |  0.04
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.16206    | 0.16206    | 0.16206    |   0.0 |  0.19
Other   |            | 0.03839    |            |       |  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:      314924.0 ave      314924 max      314924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314924
Ave neighs/atom = 78.731000
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 = 333.166011379441, Press = 5.32528330876424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17451.652   -17451.652   -17623.679   -17623.679    332.79628    332.79628    44184.747    44184.747   -16.440117   -16.440117 
   12000   -17457.988   -17457.988   -17626.398   -17626.398    325.80052    325.80052    44130.548    44130.548    1830.6418    1830.6418 
Loop time of 86.7297 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.996 ns/day, 24.092 hours/ns, 11.530 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    | 86.451     | 86.451     | 86.451     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037583   | 0.037583   | 0.037583   |   0.0 |  0.04
Output  | 2.76e-05   | 2.76e-05   | 2.76e-05   |   0.0 |  0.00
Modify  | 0.22281    | 0.22281    | 0.22281    |   0.0 |  0.26
Other   |            | 0.01819    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314942.0 ave      314942 max      314942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314942
Ave neighs/atom = 78.735500
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 = 332.806810847837, Press = 0.821050949016691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17457.988   -17457.988   -17626.398   -17626.398    325.80052    325.80052    44130.548    44130.548    1830.6418    1830.6418 
   13000   -17451.178   -17451.178   -17622.959   -17622.959    332.32255    332.32255    44180.052    44180.052    332.47228    332.47228 
Loop time of 88.6376 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.975 ns/day, 24.622 hours/ns, 11.282 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.42      | 88.42      | 88.42      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037184   | 0.037184   | 0.037184   |   0.0 |  0.04
Output  | 3.41e-05   | 3.41e-05   | 3.41e-05   |   0.0 |  0.00
Modify  | 0.16185    | 0.16185    | 0.16185    |   0.0 |  0.18
Other   |            | 0.01826    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      315002.0 ave      315002 max      315002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315002
Ave neighs/atom = 78.750500
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 = 332.673971570098, Press = -7.87158214422479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17451.178   -17451.178   -17622.959   -17622.959    332.32255    332.32255    44180.052    44180.052    332.47228    332.47228 
   14000   -17452.778   -17452.778   -17622.731   -17622.731    328.78634    328.78634    44244.326    44244.326   -2423.4509   -2423.4509 
Loop time of 87.1804 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.217 hours/ns, 11.470 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.905     | 86.905     | 86.905     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077218   | 0.077218   | 0.077218   |   0.0 |  0.09
Output  | 7.84e-05   | 7.84e-05   | 7.84e-05   |   0.0 |  0.00
Modify  | 0.15994    | 0.15994    | 0.15994    |   0.0 |  0.18
Other   |            | 0.03806    |            |       |  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:      314860.0 ave      314860 max      314860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314860
Ave neighs/atom = 78.715000
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 = 332.616236252129, Press = -2.57578560670114
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17452.778   -17452.778   -17622.731   -17622.731    328.78634    328.78634    44244.326    44244.326   -2423.4509   -2423.4509 
   15000   -17454.422   -17454.422   -17627.873   -17627.873    335.55306    335.55306    44183.783    44183.783   -295.00287   -295.00287 
Loop time of 90.8327 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.951 ns/day, 25.231 hours/ns, 11.009 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    | 90.595     | 90.595     | 90.595     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037396   | 0.037396   | 0.037396   |   0.0 |  0.04
Output  | 3.44e-05   | 3.44e-05   | 3.44e-05   |   0.0 |  0.00
Modify  | 0.18191    | 0.18191    | 0.18191    |   0.0 |  0.20
Other   |            | 0.0182     |            |       |  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:      314898.0 ave      314898 max      314898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314898
Ave neighs/atom = 78.724500
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 = 332.730609372924, Press = 6.93835237275941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17454.422   -17454.422   -17627.873   -17627.873    335.55306    335.55306    44183.783    44183.783   -295.00287   -295.00287 
   16000   -17451.576   -17451.576    -17624.96    -17624.96     335.4236     335.4236    44134.317    44134.317    2077.1481    2077.1481 
Loop time of 89.7051 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.963 ns/day, 24.918 hours/ns, 11.148 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.483     | 89.483     | 89.483     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036921   | 0.036921   | 0.036921   |   0.0 |  0.04
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.16707    | 0.16707    | 0.16707    |   0.0 |  0.19
Other   |            | 0.01834    |            |       |  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:      314912.0 ave      314912 max      314912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314912
Ave neighs/atom = 78.728000
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 = 332.761830060999, Press = -0.446093125912401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17451.576   -17451.576    -17624.96    -17624.96     335.4236     335.4236    44134.317    44134.317    2077.1481    2077.1481 
   17000   -17455.684   -17455.684   -17626.777   -17626.777    330.99062    330.99062    44175.663    44175.663     43.24232     43.24232 
Loop time of 92.5083 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.934 ns/day, 25.697 hours/ns, 10.810 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    | 92.19      | 92.19      | 92.19      |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037268   | 0.037268   | 0.037268   |   0.0 |  0.04
Output  | 3.22e-05   | 3.22e-05   | 3.22e-05   |   0.0 |  0.00
Modify  | 0.22271    | 0.22271    | 0.22271    |   0.0 |  0.24
Other   |            | 0.05851    |            |       |  0.06

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:      315056.0 ave      315056 max      315056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315056
Ave neighs/atom = 78.764000
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 = 332.783590394527, Press = -4.18899443081518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17455.684   -17455.684   -17626.777   -17626.777    330.99062    330.99062    44175.663    44175.663     43.24232     43.24232 
   18000   -17451.146   -17451.146   -17625.037   -17625.037    336.40443    336.40443    44216.213    44216.213   -1459.8665   -1459.8665 
Loop time of 87.5654 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.987 ns/day, 24.324 hours/ns, 11.420 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    | 87.287     | 87.287     | 87.287     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038291   | 0.038291   | 0.038291   |   0.0 |  0.04
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.22149    | 0.22149    | 0.22149    |   0.0 |  0.25
Other   |            | 0.01878    |            |       |  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:      314914.0 ave      314914 max      314914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314914
Ave neighs/atom = 78.728500
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 = 332.762929707251, Press = -1.10660493171695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17451.146   -17451.146   -17625.037   -17625.037    336.40443    336.40443    44216.213    44216.213   -1459.8665   -1459.8665 
   19000   -17451.807   -17451.807   -17625.906   -17625.906    336.80699    336.80699    44180.637    44180.637    3.3531891    3.3531891 
Loop time of 87.7829 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.984 ns/day, 24.384 hours/ns, 11.392 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    | 87.565     | 87.565     | 87.565     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036964   | 0.036964   | 0.036964   |   0.0 |  0.04
Output  | 3.37e-05   | 3.37e-05   | 3.37e-05   |   0.0 |  0.00
Modify  | 0.16245    | 0.16245    | 0.16245    |   0.0 |  0.19
Other   |            | 0.01826    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      314992.0 ave      314992 max      314992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314992
Ave neighs/atom = 78.748000
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 = 332.953052455215, Press = 2.31760090381484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17451.807   -17451.807   -17625.906   -17625.906    336.80699    336.80699    44180.637    44180.637    3.3531891    3.3531891 
   20000   -17448.566   -17448.566   -17623.966   -17623.966    339.32301    339.32301    44101.078    44101.078     3529.472     3529.472 
Loop time of 90.007 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.960 ns/day, 25.002 hours/ns, 11.110 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    | 89.755     | 89.755     | 89.755     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037199   | 0.037199   | 0.037199   |   0.0 |  0.04
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.17643    | 0.17643    | 0.17643    |   0.0 |  0.20
Other   |            | 0.03823    |            |       |  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:      314864.0 ave      314864 max      314864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314864
Ave neighs/atom = 78.716000
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 = 332.978658737667, Press = -0.30921000240007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17448.566   -17448.566   -17623.966   -17623.966    339.32301    339.32301    44101.078    44101.078     3529.472     3529.472 
   21000   -17453.825   -17453.825   -17625.836   -17625.836    332.76654    332.76654    44186.293    44186.293   -200.15697   -200.15697 
Loop time of 87.1735 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.215 hours/ns, 11.471 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    | 86.901     | 86.901     | 86.901     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037148   | 0.037148   | 0.037148   |   0.0 |  0.04
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.21712    | 0.21712    | 0.21712    |   0.0 |  0.25
Other   |            | 0.01826    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      315150.0 ave      315150 max      315150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315150
Ave neighs/atom = 78.787500
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 = 333.154489896644, Press = -6.74644766412377
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17453.825   -17453.825   -17625.836   -17625.836    332.76654    332.76654    44186.293    44186.293   -200.15697   -200.15697 
   22000   -17450.347   -17450.347   -17621.567   -17621.567    331.23759    331.23759    44242.677    44242.677   -2111.8196   -2111.8196 
Loop time of 87.1144 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.198 hours/ns, 11.479 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    | 86.85      | 86.85      | 86.85      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063112   | 0.063112   | 0.063112   |   0.0 |  0.07
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.18282    | 0.18282    | 0.18282    |   0.0 |  0.21
Other   |            | 0.01829    |            |       |  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:      315032.0 ave      315032 max      315032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315032
Ave neighs/atom = 78.758000
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 = 333.188394930903, Press = -0.446821435920762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17450.347   -17450.347   -17621.567   -17621.567    331.23759    331.23759    44242.677    44242.677   -2111.8196   -2111.8196 
   23000   -17453.539   -17453.539   -17624.606   -17624.606    330.94185    330.94185    44179.821    44179.821    34.762901    34.762901 
Loop time of 89.5245 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.965 ns/day, 24.868 hours/ns, 11.170 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.266     | 89.266     | 89.266     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037163   | 0.037163   | 0.037163   |   0.0 |  0.04
Output  | 2.78e-05   | 2.78e-05   | 2.78e-05   |   0.0 |  0.00
Modify  | 0.20251    | 0.20251    | 0.20251    |   0.0 |  0.23
Other   |            | 0.01833    |            |       |  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:      314864.0 ave      314864 max      314864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314864
Ave neighs/atom = 78.716000
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 = 333.132065286559, Press = 3.48573377587411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17453.539   -17453.539   -17624.606   -17624.606    330.94185    330.94185    44179.821    44179.821    34.762901    34.762901 
   24000   -17452.729   -17452.729   -17624.075   -17624.075    331.47897    331.47897    44148.766    44148.766    1467.3716    1467.3716 
Loop time of 86.4601 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.999 ns/day, 24.017 hours/ns, 11.566 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    | 86.161     | 86.161     | 86.161     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037553   | 0.037553   | 0.037553   |   0.0 |  0.04
Output  | 4.08e-05   | 4.08e-05   | 4.08e-05   |   0.0 |  0.00
Modify  | 0.22343    | 0.22343    | 0.22343    |   0.0 |  0.26
Other   |            | 0.03841    |            |       |  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:      314970.0 ave      314970 max      314970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314970
Ave neighs/atom = 78.742500
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
44183.8815843044

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0