# 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 3.637506820261479*${_u_distance}
variable latticeconst_converted equal 3.637506820261479*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63750682026148
Lattice spacing in x,y,z = 3.6375068 3.6375068 3.6375068
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 (36.375068 36.375068 36.375068)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.375068 36.375068 36.375068)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

kim_interactions Pd

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

kim interactions Pd
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_ZhouBarteltSills_2021_PdHHe__MO_865505436319_000
pair_coeff * * Pd
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48129.5109598337    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48129.5109598337/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48129.5109598337/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48129.5109598337/(1*1*${_u_distance})
variable      V0_metal equal 48129.5109598337/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48129.5109598337*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48129.5109598337 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_865505436319_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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    34746.398    34746.398    34584.528    34584.528       313.15       313.15    48129.511    48129.511    3592.2757    3592.2757 
    1000    34932.676    34932.676     34759.16     34759.16     335.6789     335.6789    48930.596    48930.596    370.37887    370.37887 
Loop time of 106.944 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.808 ns/day, 29.707 hours/ns, 9.351 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    | 105.93     | 105.93     | 105.93     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20456    | 0.20456    | 0.20456    |   0.0 |  0.19
Output  | 0.00022932 | 0.00022932 | 0.00022932 |   0.0 |  0.00
Modify  | 0.7017     | 0.7017     | 0.7017     |   0.0 |  0.66
Other   |            | 0.1043     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      992000.0 ave      992000 max      992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    34932.676    34932.676     34759.16     34759.16     335.6789     335.6789    48930.596    48930.596    370.37887    370.37887 
    2000    34917.477    34917.477    34753.831    34753.831    316.58458    316.58458    48858.357    48858.357    788.81564    788.81564 
Loop time of 105.475 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.819 ns/day, 29.299 hours/ns, 9.481 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    | 104.47     | 104.47     | 104.47     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20262    | 0.20262    | 0.20262    |   0.0 |  0.19
Output  | 0.00021203 | 0.00021203 | 0.00021203 |   0.0 |  0.00
Modify  | 0.69308    | 0.69308    | 0.69308    |   0.0 |  0.66
Other   |            | 0.1047     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8274.00 ave        8274 max        8274 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:      958262.0 ave      958262 max      958262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 958262
Ave neighs/atom = 239.56550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    34917.477    34917.477    34753.831    34753.831    316.58458    316.58458    48858.357    48858.357    788.81564    788.81564 
    3000    34920.788    34920.788     34755.16     34755.16    320.41744    320.41744    48879.869    48879.869    839.82869    839.82869 
Loop time of 108.469 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.797 ns/day, 30.130 hours/ns, 9.219 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    | 107.44     | 107.44     | 107.44     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20826    | 0.20826    | 0.20826    |   0.0 |  0.19
Output  | 0.00031434 | 0.00031434 | 0.00031434 |   0.0 |  0.00
Modify  | 0.71714    | 0.71714    | 0.71714    |   0.0 |  0.66
Other   |            | 0.1069     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8265.00 ave        8265 max        8265 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:      960594.0 ave      960594 max      960594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 960594
Ave neighs/atom = 240.14850
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    34920.788    34920.788     34755.16     34755.16    320.41744    320.41744    48879.869    48879.869    839.82869    839.82869 
    4000    34915.565    34915.565    34754.591    34754.591    311.41475    311.41475    48884.378    48884.378    338.54836    338.54836 
Loop time of 105.49 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.819 ns/day, 29.303 hours/ns, 9.480 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    | 104.49     | 104.49     | 104.49     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20136    | 0.20136    | 0.20136    |   0.0 |  0.19
Output  | 0.00025583 | 0.00025583 | 0.00025583 |   0.0 |  0.00
Modify  | 0.69665    | 0.69665    | 0.69665    |   0.0 |  0.66
Other   |            | 0.1055     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8240.00 ave        8240 max        8240 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:      959832.0 ave      959832 max      959832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 959832
Ave neighs/atom = 239.95800
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    34915.565    34915.565    34754.591    34754.591    311.41475    311.41475    48884.378    48884.378    338.54836    338.54836 
    5000     34922.03     34922.03    34761.598    34761.598    310.36692    310.36692    48967.797    48967.797   -657.79861   -657.79861 
Loop time of 105.861 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.816 ns/day, 29.406 hours/ns, 9.446 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    | 104.85     | 104.85     | 104.85     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20437    | 0.20437    | 0.20437    |   0.0 |  0.19
Output  | 0.00017628 | 0.00017628 | 0.00017628 |   0.0 |  0.00
Modify  | 0.69811    | 0.69811    | 0.69811    |   0.0 |  0.66
Other   |            | 0.1047     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8280.00 ave        8280 max        8280 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:      959784.0 ave      959784 max      959784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 959784
Ave neighs/atom = 239.94600
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 = 316.222799416109, Press = 11.317251129604
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000     34922.03     34922.03    34761.598    34761.598    310.36692    310.36692    48967.797    48967.797   -657.79861   -657.79861 
    6000    34918.022    34918.022    34756.656    34756.656    312.17453    312.17453    48902.859    48902.859    260.18537    260.18537 
Loop time of 106.796 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.809 ns/day, 29.666 hours/ns, 9.364 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    | 105.75     | 105.75     | 105.75     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20647    | 0.20647    | 0.20647    |   0.0 |  0.19
Output  | 0.00017626 | 0.00017626 | 0.00017626 |   0.0 |  0.00
Modify  | 0.73475    | 0.73475    | 0.73475    |   0.0 |  0.69
Other   |            | 0.1058     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8272.00 ave        8272 max        8272 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:      957750.0 ave      957750 max      957750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 957750
Ave neighs/atom = 239.43750
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 = 313.295807709739, Press = 3.70766607617005
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    34918.022    34918.022    34756.656    34756.656    312.17453    312.17453    48902.859    48902.859    260.18537    260.18537 
    7000    34921.399    34921.399    34757.226    34757.226    317.60381    317.60381    48955.712    48955.712   -1033.4401   -1033.4401 
Loop time of 105.045 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.823 ns/day, 29.179 hours/ns, 9.520 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    | 104.03     | 104.03     | 104.03     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20258    | 0.20258    | 0.20258    |   0.0 |  0.19
Output  | 0.00017767 | 0.00017767 | 0.00017767 |   0.0 |  0.00
Modify  | 0.70864    | 0.70864    | 0.70864    |   0.0 |  0.67
Other   |            | 0.1046     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8248.00 ave        8248 max        8248 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:      959490.0 ave      959490 max      959490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 959490
Ave neighs/atom = 239.87250
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 = 313.191074714129, Press = -1.82697110086019
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    34921.399    34921.399    34757.226    34757.226    317.60381    317.60381    48955.712    48955.712   -1033.4401   -1033.4401 
    8000    34918.511    34918.511    34756.595    34756.595    313.23848    313.23848     48972.02     48972.02   -1324.7576   -1324.7576 
Loop time of 105.801 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.817 ns/day, 29.389 hours/ns, 9.452 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    | 104.76     | 104.76     | 104.76     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20494    | 0.20494    | 0.20494    |   0.0 |  0.19
Output  | 0.00021812 | 0.00021812 | 0.00021812 |   0.0 |  0.00
Modify  | 0.72639    | 0.72639    | 0.72639    |   0.0 |  0.69
Other   |            | 0.1045     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8259.00 ave        8259 max        8259 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:      958406.0 ave      958406 max      958406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 958406
Ave neighs/atom = 239.60150
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 = 313.039901350601, Press = -3.50863491346689
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    34918.511    34918.511    34756.595    34756.595    313.23848    313.23848     48972.02     48972.02   -1324.7576   -1324.7576 
    9000    34920.686    34920.686     34759.52     34759.52    311.78745    311.78745     48996.28     48996.28   -1801.0009   -1801.0009 
Loop time of 104.925 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.823 ns/day, 29.146 hours/ns, 9.531 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    | 103.91     | 103.91     | 103.91     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20163    | 0.20163    | 0.20163    |   0.0 |  0.19
Output  | 0.00018014 | 0.00018014 | 0.00018014 |   0.0 |  0.00
Modify  | 0.71019    | 0.71019    | 0.71019    |   0.0 |  0.68
Other   |            | 0.1031     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8250.00 ave        8250 max        8250 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:      957900.0 ave      957900 max      957900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 957900
Ave neighs/atom = 239.47500
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 = 313.113728541597, Press = -10.4246703266828
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    34920.686    34920.686     34759.52     34759.52    311.78745    311.78745     48996.28     48996.28   -1801.0009   -1801.0009 
   10000    34918.399    34918.399    34756.514    34756.514    313.17694    313.17694     48960.48     48960.48   -1257.0956   -1257.0956 
Loop time of 105.22 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.821 ns/day, 29.228 hours/ns, 9.504 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    | 104.19     | 104.19     | 104.19     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20382    | 0.20382    | 0.20382    |   0.0 |  0.19
Output  | 0.00018432 | 0.00018432 | 0.00018432 |   0.0 |  0.00
Modify  | 0.71976    | 0.71976    | 0.71976    |   0.0 |  0.68
Other   |            | 0.104      |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8267.00 ave        8267 max        8267 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:      957140.0 ave      957140 max      957140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 957140
Ave neighs/atom = 239.28500
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 = 312.894639524256, Press = -2.06774477658924
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    34918.399    34918.399    34756.514    34756.514    313.17694    313.17694     48960.48     48960.48   -1257.0956   -1257.0956 
   11000    34918.369    34918.369    34754.963    34754.963    316.12102    316.12102    48954.434    48954.434   -1136.2168   -1136.2168 
Loop time of 105.063 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.822 ns/day, 29.184 hours/ns, 9.518 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    | 104.05     | 104.05     | 104.05     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20071    | 0.20071    | 0.20071    |   0.0 |  0.19
Output  | 0.00017491 | 0.00017491 | 0.00017491 |   0.0 |  0.00
Modify  | 0.71143    | 0.71143    | 0.71143    |   0.0 |  0.68
Other   |            | 0.104      |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8269.00 ave        8269 max        8269 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:      958052.0 ave      958052 max      958052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 958052
Ave neighs/atom = 239.51300
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 = 312.628927565197, Press = 2.45531530767953
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    34918.369    34918.369    34754.963    34754.963    316.12102    316.12102    48954.434    48954.434   -1136.2168   -1136.2168 
   12000    34916.648    34916.648    34757.183    34757.183    308.49582    308.49582    48938.127    48938.127   -610.42918   -610.42918 
Loop time of 104.077 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.830 ns/day, 28.910 hours/ns, 9.608 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    | 103.07     | 103.07     | 103.07     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19806    | 0.19806    | 0.19806    |   0.0 |  0.19
Output  | 0.00017692 | 0.00017692 | 0.00017692 |   0.0 |  0.00
Modify  | 0.70268    | 0.70268    | 0.70268    |   0.0 |  0.68
Other   |            | 0.1038     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8251.00 ave        8251 max        8251 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:      958494.0 ave      958494 max      958494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 958494
Ave neighs/atom = 239.62350
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 = 312.688736513153, Press = 1.02137528763049
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    34916.648    34916.648    34757.183    34757.183    308.49582    308.49582    48938.127    48938.127   -610.42918   -610.42918 
   13000     34918.22     34918.22     34757.98     34757.98    309.99481    309.99481    48850.466    48850.466     1478.266     1478.266 
Loop time of 104.677 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.825 ns/day, 29.077 hours/ns, 9.553 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    | 103.66     | 103.66     | 103.66     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20207    | 0.20207    | 0.20207    |   0.0 |  0.19
Output  | 0.00018093 | 0.00018093 | 0.00018093 |   0.0 |  0.00
Modify  | 0.70749    | 0.70749    | 0.70749    |   0.0 |  0.68
Other   |            | 0.1045     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8299.00 ave        8299 max        8299 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:      958632.0 ave      958632 max      958632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 958632
Ave neighs/atom = 239.65800
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 = 312.742585347726, Press = 7.09126832642034
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000     34918.22     34918.22     34757.98     34757.98    309.99481    309.99481    48850.466    48850.466     1478.266     1478.266 
   14000    34924.195    34924.195    34759.491    34759.491    318.63127    318.63127     48869.61     48869.61    1419.0845    1419.0845 
Loop time of 104.351 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.828 ns/day, 28.986 hours/ns, 9.583 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    | 103.34     | 103.34     | 103.34     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20014    | 0.20014    | 0.20014    |   0.0 |  0.19
Output  | 0.0001796  | 0.0001796  | 0.0001796  |   0.0 |  0.00
Modify  | 0.7066     | 0.7066     | 0.7066     |   0.0 |  0.68
Other   |            | 0.1045     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8254.00 ave        8254 max        8254 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:      960632.0 ave      960632 max      960632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 960632
Ave neighs/atom = 240.15800
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 = 312.782123771106, Press = -0.354874174784423
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    34924.195    34924.195    34759.491    34759.491    318.63127    318.63127     48869.61     48869.61    1419.0845    1419.0845 
   15000    34919.219    34919.219    34756.481    34756.481    314.82814    314.82814    48872.877    48872.877     871.8738     871.8738 
Loop time of 105.632 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.818 ns/day, 29.342 hours/ns, 9.467 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    | 104.61     | 104.61     | 104.61     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20438    | 0.20438    | 0.20438    |   0.0 |  0.19
Output  | 0.00029173 | 0.00029173 | 0.00029173 |   0.0 |  0.00
Modify  | 0.7156     | 0.7156     | 0.7156     |   0.0 |  0.68
Other   |            | 0.1051     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8271.00 ave        8271 max        8271 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:      960082.0 ave      960082 max      960082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 960082
Ave neighs/atom = 240.02050
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 = 312.896611136492, Press = -0.60229940512291
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    34919.219    34919.219    34756.481    34756.481    314.82814    314.82814    48872.877    48872.877     871.8738     871.8738 
   16000    34922.127    34922.127    34757.354    34757.354    318.76528    318.76528    48902.922    48902.922    260.29294    260.29294 
Loop time of 105.791 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.817 ns/day, 29.386 hours/ns, 9.453 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    | 104.77     | 104.77     | 104.77     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20307    | 0.20307    | 0.20307    |   0.0 |  0.19
Output  | 0.00017643 | 0.00017643 | 0.00017643 |   0.0 |  0.00
Modify  | 0.71697    | 0.71697    | 0.71697    |   0.0 |  0.68
Other   |            | 0.104      |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8278.00 ave        8278 max        8278 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:      960000.0 ave      960000 max      960000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 960000
Ave neighs/atom = 240.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.116722062513, Press = -1.91366094049206
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    34922.127    34922.127    34757.354    34757.354    318.76528    318.76528    48902.922    48902.922    260.29294    260.29294 
   17000    34922.048    34922.048    34758.427    34758.427    316.53511    316.53511     48922.15     48922.15   -278.21892   -278.21892 
Loop time of 106.805 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.809 ns/day, 29.668 hours/ns, 9.363 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    | 105.75     | 105.75     | 105.75     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20619    | 0.20619    | 0.20619    |   0.0 |  0.19
Output  | 0.00018018 | 0.00018018 | 0.00018018 |   0.0 |  0.00
Modify  | 0.73797    | 0.73797    | 0.73797    |   0.0 |  0.69
Other   |            | 0.1059     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8291.00 ave        8291 max        8291 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:      959268.0 ave      959268 max      959268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 959268
Ave neighs/atom = 239.81700
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 = 313.128518507143, Press = -4.03754447189511
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    34922.048    34922.048    34758.427    34758.427    316.53511    316.53511     48922.15     48922.15   -278.21892   -278.21892 
   18000    34913.216    34913.216    34753.803    34753.803    308.39686    308.39686    48970.254    48970.254   -1755.8432   -1755.8432 
Loop time of 104.674 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.825 ns/day, 29.076 hours/ns, 9.553 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    | 103.66     | 103.66     | 103.66     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2018     | 0.2018     | 0.2018     |   0.0 |  0.19
Output  | 0.00017809 | 0.00017809 | 0.00017809 |   0.0 |  0.00
Modify  | 0.70959    | 0.70959    | 0.70959    |   0.0 |  0.68
Other   |            | 0.105      |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8264.00 ave        8264 max        8264 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:      959180.0 ave      959180 max      959180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 959180
Ave neighs/atom = 239.79500
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 = 312.996454330765, Press = -5.35804711799138
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    34913.216    34913.216    34753.803    34753.803    308.39686    308.39686    48970.254    48970.254   -1755.8432   -1755.8432 
   19000    34918.449    34918.449    34758.227    34758.227    309.96098    309.96098    48982.186    48982.186    -1478.101    -1478.101 
Loop time of 105.092 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.822 ns/day, 29.192 hours/ns, 9.515 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    | 104.07     | 104.07     | 104.07     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20163    | 0.20163    | 0.20163    |   0.0 |  0.19
Output  | 0.00021571 | 0.00021571 | 0.00021571 |   0.0 |  0.00
Modify  | 0.71279    | 0.71279    | 0.71279    |   0.0 |  0.68
Other   |            | 0.1052     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8264.00 ave        8264 max        8264 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:      958068.0 ave      958068 max      958068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 958068
Ave neighs/atom = 239.51700
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
48915.9948663756

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0