# 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 3.031088918447495*${_u_distance}
variable latticeconst_converted equal 3.031088918447495*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.03108891844749
Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889
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 (30.310889 30.310889 30.310889)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

kim_interactions V

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions V
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeBaskesKim_2001_V__MO_868364924829_000
pair_coeff * * V
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 27848.1295338222    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*1*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 27848.1295338222*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 27848.1295338222 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_868364924829_000#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10519.085   -10519.085       -10600       -10600       313.15       313.15     27848.13     27848.13    3103.4979    3103.4979 
    1000   -10430.586   -10430.586   -10519.142   -10519.142    342.72025    342.72025    28028.663    28028.663      1436.34      1436.34 
Loop time of 40.376 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.140 ns/day, 11.216 hours/ns, 24.767 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.15      | 40.15      | 40.15      |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029293   | 0.029293   | 0.029293   |   0.0 |  0.07
Output  | 0.00032163 | 0.00032163 | 0.00032163 |   0.0 |  0.00
Modify  | 0.17023    | 0.17023    | 0.17023    |   0.0 |  0.42
Other   |            | 0.02618    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10430.586   -10430.586   -10519.142   -10519.142    342.72025    342.72025    28028.663    28028.663      1436.34      1436.34 
    2000   -10435.051   -10435.051   -10515.022   -10515.022    309.49954    309.49954    28054.837    28054.837     22.16892     22.16892 
Loop time of 48.6188 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.777 ns/day, 13.505 hours/ns, 20.568 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.36      | 48.36      | 48.36      |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033871   | 0.033871   | 0.033871   |   0.0 |  0.07
Output  | 0.00013715 | 0.00013715 | 0.00013715 |   0.0 |  0.00
Modify  | 0.19494    | 0.19494    | 0.19494    |   0.0 |  0.40
Other   |            | 0.02956    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115970.0 ave      115970 max      115970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115970
Ave neighs/atom = 57.985000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10435.051   -10435.051   -10515.022   -10515.022    309.49954    309.49954    28054.837    28054.837     22.16892     22.16892 
    3000   -10434.107   -10434.107   -10513.975   -10513.975    309.09638    309.09638     28080.35     28080.35   -1385.2677   -1385.2677 
Loop time of 42.776 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.020 ns/day, 11.882 hours/ns, 23.378 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.546     | 42.546     | 42.546     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029541   | 0.029541   | 0.029541   |   0.0 |  0.07
Output  | 0.00014179 | 0.00014179 | 0.00014179 |   0.0 |  0.00
Modify  | 0.17374    | 0.17374    | 0.17374    |   0.0 |  0.41
Other   |            | 0.02634    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115962.0 ave      115962 max      115962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115962
Ave neighs/atom = 57.981000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10434.107   -10434.107   -10513.975   -10513.975    309.09638    309.09638     28080.35     28080.35   -1385.2677   -1385.2677 
    4000   -10433.684   -10433.684   -10513.323   -10513.323    308.21069    308.21069    28073.481    28073.481   -653.97565   -653.97565 
Loop time of 42.3968 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.038 ns/day, 11.777 hours/ns, 23.587 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.174     | 42.174     | 42.174     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028825   | 0.028825   | 0.028825   |   0.0 |  0.07
Output  | 0.00013257 | 0.00013257 | 0.00013257 |   0.0 |  0.00
Modify  | 0.16832    | 0.16832    | 0.16832    |   0.0 |  0.40
Other   |            | 0.02579    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115948.0 ave      115948 max      115948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115948
Ave neighs/atom = 57.974000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10433.684   -10433.684   -10513.323   -10513.323    308.21069    308.21069    28073.481    28073.481   -653.97565   -653.97565 
    5000   -10432.355   -10432.355   -10516.893   -10516.893     327.1709     327.1709    28070.881    28070.881   -563.20376   -563.20376 
Loop time of 41.4157 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.086 ns/day, 11.504 hours/ns, 24.145 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.198     | 41.198     | 41.198     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028256   | 0.028256   | 0.028256   |   0.0 |  0.07
Output  | 6.7725e-05 | 6.7725e-05 | 6.7725e-05 |   0.0 |  0.00
Modify  | 0.16466    | 0.16466    | 0.16466    |   0.0 |  0.40
Other   |            | 0.02513    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115986.0 ave      115986 max      115986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115986
Ave neighs/atom = 57.993000
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 = 312.659268981746, Press = -247.589018451022
next a
jump SELF 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10432.355   -10432.355   -10516.893   -10516.893     327.1709     327.1709    28070.881    28070.881   -563.20376   -563.20376 
    6000   -10432.947   -10432.947   -10514.496   -10514.496    315.59958    315.59958    28060.323    28060.323    33.271052    33.271052 
Loop time of 41.387 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.088 ns/day, 11.496 hours/ns, 24.162 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.159     | 41.159     | 41.159     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028793   | 0.028793   | 0.028793   |   0.0 |  0.07
Output  | 6.7569e-05 | 6.7569e-05 | 6.7569e-05 |   0.0 |  0.00
Modify  | 0.17356    | 0.17356    | 0.17356    |   0.0 |  0.42
Other   |            | 0.02582    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115982.0 ave      115982 max      115982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115982
Ave neighs/atom = 57.991000
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 = 312.255594440167, Press = -59.9933588492354
next a
jump SELF 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10432.947   -10432.947   -10514.496   -10514.496    315.59958    315.59958    28060.323    28060.323    33.271052    33.271052 
    7000   -10434.501   -10434.501   -10509.898   -10509.898    291.79349    291.79349    28006.311    28006.311     2840.308     2840.308 
Loop time of 41.6615 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.074 ns/day, 11.573 hours/ns, 24.003 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.43      | 41.43      | 41.43      |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028953   | 0.028953   | 0.028953   |   0.0 |  0.07
Output  | 0.00010182 | 0.00010182 | 0.00010182 |   0.0 |  0.00
Modify  | 0.17637    | 0.17637    | 0.17637    |   0.0 |  0.42
Other   |            | 0.02627    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115974.0 ave      115974 max      115974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115974
Ave neighs/atom = 57.987000
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 = 311.805947468772, Press = -27.6986181742291
next a
jump SELF 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10434.501   -10434.501   -10509.898   -10509.898    291.79349    291.79349    28006.311    28006.311     2840.308     2840.308 
    8000   -10432.591   -10432.591   -10511.262   -10511.262    304.46673    304.46673    28024.983    28024.983    1689.2568    1689.2568 
Loop time of 42.3898 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.038 ns/day, 11.775 hours/ns, 23.591 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.158     | 42.158     | 42.158     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028904   | 0.028904   | 0.028904   |   0.0 |  0.07
Output  | 6.732e-05  | 6.732e-05  | 6.732e-05  |   0.0 |  0.00
Modify  | 0.17686    | 0.17686    | 0.17686    |   0.0 |  0.42
Other   |            | 0.02607    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115960.0 ave      115960 max      115960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115960
Ave neighs/atom = 57.980000
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 = 312.151055726557, Press = 5.94627532014418
next a
jump SELF 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10432.591   -10432.591   -10511.262   -10511.262    304.46673    304.46673    28024.983    28024.983    1689.2568    1689.2568 
    9000   -10435.203   -10435.203   -10513.316   -10513.316    302.30604    302.30604    28039.887    28039.887    1043.0623    1043.0623 
Loop time of 42.0776 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.053 ns/day, 11.688 hours/ns, 23.766 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.845     | 41.845     | 41.845     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029164   | 0.029164   | 0.029164   |   0.0 |  0.07
Output  | 6.8506e-05 | 6.8506e-05 | 6.8506e-05 |   0.0 |  0.00
Modify  | 0.17686    | 0.17686    | 0.17686    |   0.0 |  0.42
Other   |            | 0.02607    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115952.0 ave      115952 max      115952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115952
Ave neighs/atom = 57.976000
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 = 312.487801773233, Press = 7.26480447554957
next a
jump SELF 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10435.203   -10435.203   -10513.316   -10513.316    302.30604    302.30604    28039.887    28039.887    1043.0623    1043.0623 
   10000   -10434.051   -10434.051   -10513.831   -10513.831    308.75682    308.75682    28054.463    28054.463    162.42037    162.42037 
Loop time of 39.1402 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.207 ns/day, 10.872 hours/ns, 25.549 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.928     | 38.928     | 38.928     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027243   | 0.027243   | 0.027243   |   0.0 |  0.07
Output  | 9.6174e-05 | 9.6174e-05 | 9.6174e-05 |   0.0 |  0.00
Modify  | 0.16045    | 0.16045    | 0.16045    |   0.0 |  0.41
Other   |            | 0.02405    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115980.0 ave      115980 max      115980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115980
Ave neighs/atom = 57.990000
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 = 312.055012125677, Press = 6.89713917183315
next a
jump SELF 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10434.051   -10434.051   -10513.831   -10513.831    308.75682    308.75682    28054.463    28054.463    162.42037    162.42037 
   11000   -10435.244   -10435.244   -10515.844   -10515.844    311.93182    311.93182     28072.31     28072.31   -1096.7994   -1096.7994 
Loop time of 41.035 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.106 ns/day, 11.399 hours/ns, 24.369 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.809     | 40.809     | 40.809     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028536   | 0.028536   | 0.028536   |   0.0 |  0.07
Output  | 7.0651e-05 | 7.0651e-05 | 7.0651e-05 |   0.0 |  0.00
Modify  | 0.17164    | 0.17164    | 0.17164    |   0.0 |  0.42
Other   |            | 0.02565    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115966.0 ave      115966 max      115966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115966
Ave neighs/atom = 57.983000
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 = 311.937250215184, Press = 3.20126994151529
next a
jump SELF 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10435.244   -10435.244   -10515.844   -10515.844    311.93182    311.93182     28072.31     28072.31   -1096.7994   -1096.7994 
   12000   -10429.138   -10429.138   -10511.836   -10511.836    320.05008    320.05008     28085.66     28085.66    -1262.871    -1262.871 
Loop time of 40.5718 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.130 ns/day, 11.270 hours/ns, 24.648 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.349     | 40.349     | 40.349     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028213   | 0.028213   | 0.028213   |   0.0 |  0.07
Output  | 6.9267e-05 | 6.9267e-05 | 6.9267e-05 |   0.0 |  0.00
Modify  | 0.1692     | 0.1692     | 0.1692     |   0.0 |  0.42
Other   |            | 0.0253     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115982.0 ave      115982 max      115982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115982
Ave neighs/atom = 57.991000
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 = 312.325724296838, Press = 0.657560669501439
next a
jump SELF 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10429.138   -10429.138   -10511.836   -10511.836    320.05008    320.05008     28085.66     28085.66    -1262.871    -1262.871 
   13000   -10434.461   -10434.461   -10517.686   -10517.686    322.08943    322.08943    28067.006    28067.006    -929.6193    -929.6193 
Loop time of 39.4926 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.188 ns/day, 10.970 hours/ns, 25.321 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.279     | 39.279     | 39.279     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027296   | 0.027296   | 0.027296   |   0.0 |  0.07
Output  | 0.00010123 | 0.00010123 | 0.00010123 |   0.0 |  0.00
Modify  | 0.16186    | 0.16186    | 0.16186    |   0.0 |  0.41
Other   |            | 0.02414    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115960.0 ave      115960 max      115960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115960
Ave neighs/atom = 57.980000
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 = 312.669068395299, Press = -3.89522416275512
next a
jump SELF 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10434.461   -10434.461   -10517.686   -10517.686    322.08943    322.08943    28067.006    28067.006    -929.6193    -929.6193 
   14000   -10432.709   -10432.709   -10512.386   -10512.386    308.35908    308.35908    28040.665    28040.665    969.27623    969.27623 
Loop time of 39.9561 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.162 ns/day, 11.099 hours/ns, 25.027 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.742     | 39.742     | 39.742     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027591   | 0.027591   | 0.027591   |   0.0 |  0.07
Output  | 5.9675e-05 | 5.9675e-05 | 5.9675e-05 |   0.0 |  0.00
Modify  | 0.1632     | 0.1632     | 0.1632     |   0.0 |  0.41
Other   |            | 0.02312    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115976.0 ave      115976 max      115976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115976
Ave neighs/atom = 57.988000
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 = 312.749998898806, Press = -6.55390493059201
next a
jump SELF 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10432.709   -10432.709   -10512.386   -10512.386    308.35908    308.35908    28040.665    28040.665    969.27623    969.27623 
   15000    -10434.67    -10434.67   -10514.399   -10514.399    308.55857    308.55857    28000.119    28000.119    2866.0046    2866.0046 
Loop time of 38.9147 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.220 ns/day, 10.810 hours/ns, 25.697 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.705     | 38.705     | 38.705     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026959   | 0.026959   | 0.026959   |   0.0 |  0.07
Output  | 9.2803e-05 | 9.2803e-05 | 9.2803e-05 |   0.0 |  0.00
Modify  | 0.15901    | 0.15901    | 0.15901    |   0.0 |  0.41
Other   |            | 0.02367    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115974.0 ave      115974 max      115974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115974
Ave neighs/atom = 57.987000
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 = 312.71979290495, Press = -2.45516632487201
next a
jump SELF 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -10434.67    -10434.67   -10514.399   -10514.399    308.55857    308.55857    28000.119    28000.119    2866.0046    2866.0046 
   16000   -10433.856   -10433.856   -10516.269   -10516.269    318.94779    318.94779    28019.287    28019.287    1888.6899    1888.6899 
Loop time of 38.5881 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.239 ns/day, 10.719 hours/ns, 25.915 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.38      | 38.38      | 38.38      |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026848   | 0.026848   | 0.026848   |   0.0 |  0.07
Output  | 8.8666e-05 | 8.8666e-05 | 8.8666e-05 |   0.0 |  0.00
Modify  | 0.15744    | 0.15744    | 0.15744    |   0.0 |  0.41
Other   |            | 0.02367    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115958.0 ave      115958 max      115958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115958
Ave neighs/atom = 57.979000
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 = 312.790714129378, Press = 2.07029869958764
next a
jump SELF 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10433.856   -10433.856   -10516.269   -10516.269    318.94779    318.94779    28019.287    28019.287    1888.6899    1888.6899 
   17000   -10430.263   -10430.263   -10515.646   -10515.646     330.4397     330.4397    28036.971    28036.971    1101.6733    1101.6733 
Loop time of 41.0814 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.103 ns/day, 11.411 hours/ns, 24.342 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.859     | 40.859     | 40.859     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027896   | 0.027896   | 0.027896   |   0.0 |  0.07
Output  | 6.688e-05  | 6.688e-05  | 6.688e-05  |   0.0 |  0.00
Modify  | 0.16904    | 0.16904    | 0.16904    |   0.0 |  0.41
Other   |            | 0.02491    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115986.0 ave      115986 max      115986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115986
Ave neighs/atom = 57.993000
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 = 312.873523213934, Press = 3.71821014338712
next a
jump SELF 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10430.263   -10430.263   -10515.646   -10515.646     330.4397     330.4397    28036.971    28036.971    1101.6733    1101.6733 
   18000   -10434.976   -10434.976   -10517.654   -10517.654     319.9734     319.9734    28054.457    28054.457   -124.65951   -124.65951 
Loop time of 42.6905 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.024 ns/day, 11.858 hours/ns, 23.424 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.458     | 42.458     | 42.458     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028794   | 0.028794   | 0.028794   |   0.0 |  0.07
Output  | 6.5778e-05 | 6.5778e-05 | 6.5778e-05 |   0.0 |  0.00
Modify  | 0.17771    | 0.17771    | 0.17771    |   0.0 |  0.42
Other   |            | 0.02583    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115972.0 ave      115972 max      115972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115972
Ave neighs/atom = 57.986000
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 = 313.111633083215, Press = 4.34553462132382
next a
jump SELF 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10434.976   -10434.976   -10517.654   -10517.654     319.9734     319.9734    28054.457    28054.457   -124.65951   -124.65951 
   19000   -10434.617   -10434.617   -10514.163   -10514.163    307.84909    307.84909    28079.315    28079.315   -1201.4873   -1201.4873 
Loop time of 41.4396 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.085 ns/day, 11.511 hours/ns, 24.131 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.215     | 41.215     | 41.215     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028148   | 0.028148   | 0.028148   |   0.0 |  0.07
Output  | 9.4572e-05 | 9.4572e-05 | 9.4572e-05 |   0.0 |  0.00
Modify  | 0.17109    | 0.17109    | 0.17109    |   0.0 |  0.41
Other   |            | 0.02533    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115966.0 ave      115966 max      115966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115966
Ave neighs/atom = 57.983000
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 = 313.143118187184, Press = 3.71972496150189
next a
jump SELF 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -10434.617   -10434.617   -10514.163   -10514.163    307.84909    307.84909    28079.315    28079.315   -1201.4873   -1201.4873 
   20000   -10432.725   -10432.725    -10513.61    -10513.61    313.03444    313.03444    28099.466    28099.466   -2325.3046   -2325.3046 
Loop time of 42.7666 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.020 ns/day, 11.880 hours/ns, 23.383 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.534     | 42.534     | 42.534     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028837   | 0.028837   | 0.028837   |   0.0 |  0.07
Output  | 6.5521e-05 | 6.5521e-05 | 6.5521e-05 |   0.0 |  0.00
Modify  | 0.17802    | 0.17802    | 0.17802    |   0.0 |  0.42
Other   |            | 0.02586    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115962.0 ave      115962 max      115962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115962
Ave neighs/atom = 57.981000
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
28056.0968220973

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0