# 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 3.4522534608840942*${_u_distance}
variable latticeconst_converted equal 3.4522534608840942*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.45225346088409
Lattice spacing in x,y,z = 3.4522535 3.4522535 3.4522535
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 (34.522535 34.522535 34.522535)
  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 (34.522535 34.522535 34.522535)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 6.941*${_u_mass}
variable mass_converted equal 6.941*1

kim_interactions Li

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

kim interactions Li
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_001
pair_coeff * * Li
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 6.941

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 41144.1430241516    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*1*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 41144.1430241516*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 41144.1430241516 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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_557492625287_001#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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -3218.8488   -3218.8488   -3294.5961   -3294.5961       293.15       293.15    41144.143    41144.143    1966.4332    1966.4332 
    1000   -3140.7683   -3140.7683   -3215.4957   -3215.4957    289.20263    289.20263    42866.449    42866.449    14.511108    14.511108 
Loop time of 133.025 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.650 ns/day, 36.951 hours/ns, 7.517 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    | 132.05     | 132.05     | 132.05     |   0.0 | 99.27
Neigh   | 0.44895    | 0.44895    | 0.44895    |   0.0 |  0.34
Comm    | 0.092948   | 0.092948   | 0.092948   |   0.0 |  0.07
Output  | 0.00022376 | 0.00022376 | 0.00022376 |   0.0 |  0.00
Modify  | 0.3763     | 0.3763     | 0.3763     |   0.0 |  0.28
Other   |            | 0.05828    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3140.00 ave        3140 max        3140 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:      119102.0 ave      119102 max      119102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119102
Ave neighs/atom = 59.551000
Neighbor list builds = 20
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -3140.7683   -3140.7683   -3215.4957   -3215.4957    289.20263    289.20263    42866.449    42866.449    14.511108    14.511108 
    2000   -3144.0937   -3144.0937   -3220.5703   -3220.5703    295.97256    295.97256    42914.757    42914.757    -280.9818    -280.9818 
Loop time of 125.527 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.688 ns/day, 34.869 hours/ns, 7.966 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    | 124.56     | 124.56     | 124.56     |   0.0 | 99.23
Neigh   | 0.47703    | 0.47703    | 0.47703    |   0.0 |  0.38
Comm    | 0.08871    | 0.08871    | 0.08871    |   0.0 |  0.07
Output  | 0.00023583 | 0.00023583 | 0.00023583 |   0.0 |  0.00
Modify  | 0.34311    | 0.34311    | 0.34311    |   0.0 |  0.27
Other   |            | 0.0562     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3113.00 ave        3113 max        3113 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:      119068.0 ave      119068 max      119068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119068
Ave neighs/atom = 59.534000
Neighbor list builds = 22
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -3144.0937   -3144.0937   -3220.5703   -3220.5703    295.97256    295.97256    42914.757    42914.757    -280.9818    -280.9818 
    3000   -3141.0256   -3141.0256   -3217.9096   -3217.9096    297.54934    297.54934    42900.083    42900.083   -103.48384   -103.48384 
Loop time of 124.767 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.692 ns/day, 34.657 hours/ns, 8.015 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    | 123.79     | 123.79     | 123.79     |   0.0 | 99.22
Neigh   | 0.49759    | 0.49759    | 0.49759    |   0.0 |  0.40
Comm    | 0.087451   | 0.087451   | 0.087451   |   0.0 |  0.07
Output  | 0.00019052 | 0.00019052 | 0.00019052 |   0.0 |  0.00
Modify  | 0.33813    | 0.33813    | 0.33813    |   0.0 |  0.27
Other   |            | 0.0543     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3149.00 ave        3149 max        3149 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:      118996.0 ave      118996 max      118996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118996
Ave neighs/atom = 59.498000
Neighbor list builds = 23
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -3141.0256   -3141.0256   -3217.9096   -3217.9096    297.54934    297.54934    42900.083    42900.083   -103.48384   -103.48384 
    4000   -3143.0741   -3143.0741   -3219.6165   -3219.6165    296.22704    296.22704    42714.945    42714.945    285.97915    285.97915 
Loop time of 123.319 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.255 hours/ns, 8.109 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    | 122.35     | 122.35     | 122.35     |   0.0 | 99.22
Neigh   | 0.49481    | 0.49481    | 0.49481    |   0.0 |  0.40
Comm    | 0.087206   | 0.087206   | 0.087206   |   0.0 |  0.07
Output  | 0.00022117 | 0.00022117 | 0.00022117 |   0.0 |  0.00
Modify  | 0.33165    | 0.33165    | 0.33165    |   0.0 |  0.27
Other   |            | 0.05401    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3159.00 ave        3159 max        3159 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:      119172.0 ave      119172 max      119172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119172
Ave neighs/atom = 59.586000
Neighbor list builds = 23
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -3143.0741   -3143.0741   -3219.6165   -3219.6165    296.22704    296.22704    42714.945    42714.945    285.97915    285.97915 
    5000   -3140.8442   -3140.8442   -3215.5401   -3215.5401    289.08095    289.08095    42780.693    42780.693    208.82223    208.82223 
Loop time of 137.021 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.631 ns/day, 38.061 hours/ns, 7.298 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    | 135.96     | 135.96     | 135.96     |   0.0 | 99.23
Neigh   | 0.52653    | 0.52653    | 0.52653    |   0.0 |  0.38
Comm    | 0.094475   | 0.094475   | 0.094475   |   0.0 |  0.07
Output  | 0.00020002 | 0.00020002 | 0.00020002 |   0.0 |  0.00
Modify  | 0.38239    | 0.38239    | 0.38239    |   0.0 |  0.28
Other   |            | 0.05751    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3165.00 ave        3165 max        3165 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:      119196.0 ave      119196 max      119196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119196
Ave neighs/atom = 59.598000
Neighbor list builds = 23
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 = 297.448569665424, Press = 281.039519656191
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -3140.8442   -3140.8442   -3215.5401   -3215.5401    289.08095    289.08095    42780.693    42780.693    208.82223    208.82223 
    6000   -3142.5225   -3142.5225   -3217.6392   -3217.6392    290.70963    290.70963    43006.359    43006.359   -446.78707   -446.78707 
Loop time of 127.469 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.678 ns/day, 35.408 hours/ns, 7.845 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    | 126.46     | 126.46     | 126.46     |   0.0 | 99.21
Neigh   | 0.50327    | 0.50327    | 0.50327    |   0.0 |  0.39
Comm    | 0.089668   | 0.089668   | 0.089668   |   0.0 |  0.07
Output  | 0.00015577 | 0.00015577 | 0.00015577 |   0.0 |  0.00
Modify  | 0.36459    | 0.36459    | 0.36459    |   0.0 |  0.29
Other   |            | 0.05532    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3139.00 ave        3139 max        3139 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:      119054.0 ave      119054 max      119054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119054
Ave neighs/atom = 59.527000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.981286042921, Press = 61.4338699596557
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -3142.5225   -3142.5225   -3217.6392   -3217.6392    290.70963    290.70963    43006.359    43006.359   -446.78707   -446.78707 
    7000   -3143.7721   -3143.7721   -3219.9148   -3219.9148    294.68035    294.68035    42907.614    42907.614   -329.89068   -329.89068 
Loop time of 123.106 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.702 ns/day, 34.196 hours/ns, 8.123 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    | 122.12     | 122.12     | 122.12     |   0.0 | 99.20
Neigh   | 0.49491    | 0.49491    | 0.49491    |   0.0 |  0.40
Comm    | 0.087487   | 0.087487   | 0.087487   |   0.0 |  0.07
Output  | 0.00015305 | 0.00015305 | 0.00015305 |   0.0 |  0.00
Modify  | 0.34989    | 0.34989    | 0.34989    |   0.0 |  0.28
Other   |            | 0.05446    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3171.00 ave        3171 max        3171 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:      118972.0 ave      118972 max      118972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118972
Ave neighs/atom = 59.486000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.415459776525, Press = -2.15012082884219
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -3143.7721   -3143.7721   -3219.9148   -3219.9148    294.68035    294.68035    42907.614    42907.614   -329.89068   -329.89068 
    8000   -3143.2678   -3143.2678   -3219.1901   -3219.1901    293.82708    293.82708    42838.108    42838.108   -49.803453   -49.803453 
Loop time of 123.17 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.214 hours/ns, 8.119 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    | 122.19     | 122.19     | 122.19     |   0.0 | 99.20
Neigh   | 0.4935     | 0.4935     | 0.4935     |   0.0 |  0.40
Comm    | 0.086546   | 0.086546   | 0.086546   |   0.0 |  0.07
Output  | 0.00015331 | 0.00015331 | 0.00015331 |   0.0 |  0.00
Modify  | 0.34889    | 0.34889    | 0.34889    |   0.0 |  0.28
Other   |            | 0.05404    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3132.00 ave        3132 max        3132 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:      119070.0 ave      119070 max      119070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119070
Ave neighs/atom = 59.535000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.154810219419, Press = -2.54777689194873
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -3143.2678   -3143.2678   -3219.1901   -3219.1901    293.82708    293.82708    42838.108    42838.108   -49.803453   -49.803453 
    9000   -3139.7143   -3139.7143   -3216.6074   -3216.6074    297.58417    297.58417    42939.692    42939.692   -192.82659   -192.82659 
Loop time of 134.815 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.641 ns/day, 37.449 hours/ns, 7.418 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    | 133.75     | 133.75     | 133.75     |   0.0 | 99.21
Neigh   | 0.52177    | 0.52177    | 0.52177    |   0.0 |  0.39
Comm    | 0.094433   | 0.094433   | 0.094433   |   0.0 |  0.07
Output  | 0.00015649 | 0.00015649 | 0.00015649 |   0.0 |  0.00
Modify  | 0.39427    | 0.39427    | 0.39427    |   0.0 |  0.29
Other   |            | 0.05678    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3154.00 ave        3154 max        3154 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:      119018.0 ave      119018 max      119018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119018
Ave neighs/atom = 59.509000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.781450343533, Press = 5.7658050159859
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -3139.7143   -3139.7143   -3216.6074   -3216.6074    297.58417    297.58417    42939.692    42939.692   -192.82659   -192.82659 
   10000   -3142.6438   -3142.6438   -3217.4039   -3217.4039     289.3291     289.3291    42872.345    42872.345   -132.79574   -132.79574 
Loop time of 124.358 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.695 ns/day, 34.544 hours/ns, 8.041 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    | 123.37     | 123.37     | 123.37     |   0.0 | 99.20
Neigh   | 0.49822    | 0.49822    | 0.49822    |   0.0 |  0.40
Comm    | 0.088813   | 0.088813   | 0.088813   |   0.0 |  0.07
Output  | 0.00015395 | 0.00015395 | 0.00015395 |   0.0 |  0.00
Modify  | 0.3513     | 0.3513     | 0.3513     |   0.0 |  0.28
Other   |            | 0.05315    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3112.00 ave        3112 max        3112 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:      119088.0 ave      119088 max      119088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119088
Ave neighs/atom = 59.544000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.833346108338, Press = 4.25392818064484
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -3142.6438   -3142.6438   -3217.4039   -3217.4039     289.3291     289.3291    42872.345    42872.345   -132.79574   -132.79574 
   11000   -3139.6227   -3139.6227   -3216.1741   -3216.1741    296.26189    296.26189    42851.495    42851.495    99.117916    99.117916 
Loop time of 124.435 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.694 ns/day, 34.565 hours/ns, 8.036 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    | 123.44     | 123.44     | 123.44     |   0.0 | 99.20
Neigh   | 0.4983     | 0.4983     | 0.4983     |   0.0 |  0.40
Comm    | 0.088684   | 0.088684   | 0.088684   |   0.0 |  0.07
Output  | 0.00019184 | 0.00019184 | 0.00019184 |   0.0 |  0.00
Modify  | 0.3512     | 0.3512     | 0.3512     |   0.0 |  0.28
Other   |            | 0.05353    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3158.00 ave        3158 max        3158 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:      119124.0 ave      119124 max      119124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119124
Ave neighs/atom = 59.562000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.518999956271, Press = 0.84526166861578
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -3139.6227   -3139.6227   -3216.1741   -3216.1741    296.26189    296.26189    42851.495    42851.495    99.117916    99.117916 
   12000   -3142.8953   -3142.8953   -3218.8417   -3218.8417    293.92038    293.92038    42860.718    42860.718   -147.55435   -147.55435 
Loop time of 135.045 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.640 ns/day, 37.512 hours/ns, 7.405 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    | 133.98     | 133.98     | 133.98     |   0.0 | 99.21
Neigh   | 0.52123    | 0.52123    | 0.52123    |   0.0 |  0.39
Comm    | 0.094373   | 0.094373   | 0.094373   |   0.0 |  0.07
Output  | 0.00018558 | 0.00018558 | 0.00018558 |   0.0 |  0.00
Modify  | 0.39146    | 0.39146    | 0.39146    |   0.0 |  0.29
Other   |            | 0.057      |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3125.00 ave        3125 max        3125 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:      119004.0 ave      119004 max      119004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119004
Ave neighs/atom = 59.502000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.772646509513, Press = -1.60864071658672
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -3142.8953   -3142.8953   -3218.8417   -3218.8417    293.92038    293.92038    42860.718    42860.718   -147.55435   -147.55435 
   13000   -3139.8453   -3139.8453   -3216.9011   -3216.9011    298.21375    298.21375    42880.374    42880.374   -58.040342   -58.040342 
Loop time of 142.82 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.672 hours/ns, 7.002 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.71     | 141.71     | 141.71     |   0.0 | 99.23
Neigh   | 0.54013    | 0.54013    | 0.54013    |   0.0 |  0.38
Comm    | 0.097527   | 0.097527   | 0.097527   |   0.0 |  0.07
Output  | 0.00015394 | 0.00015394 | 0.00015394 |   0.0 |  0.00
Modify  | 0.40947    | 0.40947    | 0.40947    |   0.0 |  0.29
Other   |            | 0.05869    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3142.00 ave        3142 max        3142 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:      119190.0 ave      119190 max      119190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119190
Ave neighs/atom = 59.595000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.84423516407, Press = 1.951644014753
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -3139.8453   -3139.8453   -3216.9011   -3216.9011    298.21375    298.21375    42880.374    42880.374   -58.040342   -58.040342 
   14000   -3142.3401   -3142.3401   -3217.0643   -3217.0643     289.1901     289.1901    42839.575    42839.575    23.430675    23.430675 
Loop time of 123.329 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.258 hours/ns, 8.108 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    | 122.34     | 122.34     | 122.34     |   0.0 | 99.20
Neigh   | 0.49343    | 0.49343    | 0.49343    |   0.0 |  0.40
Comm    | 0.08799    | 0.08799    | 0.08799    |   0.0 |  0.07
Output  | 0.0001867  | 0.0001867  | 0.0001867  |   0.0 |  0.00
Modify  | 0.34915    | 0.34915    | 0.34915    |   0.0 |  0.28
Other   |            | 0.05456    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3148.00 ave        3148 max        3148 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:      119206.0 ave      119206 max      119206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119206
Ave neighs/atom = 59.603000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.999457021627, Press = 2.18320124025835
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -3142.3401   -3142.3401   -3217.0643   -3217.0643     289.1901     289.1901    42839.575    42839.575    23.430675    23.430675 
   15000    -3142.349    -3142.349   -3218.0467   -3218.0467    292.95784    292.95784    43070.061    43070.061   -584.27739   -584.27739 
Loop time of 127.102 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.680 ns/day, 35.306 hours/ns, 7.868 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    | 126.11     | 126.11     | 126.11     |   0.0 | 99.22
Neigh   | 0.47899    | 0.47899    | 0.47899    |   0.0 |  0.38
Comm    | 0.089471   | 0.089471   | 0.089471   |   0.0 |  0.07
Output  | 0.00045602 | 0.00045602 | 0.00045602 |   0.0 |  0.00
Modify  | 0.36508    | 0.36508    | 0.36508    |   0.0 |  0.29
Other   |            | 0.05573    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3104.00 ave        3104 max        3104 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:      118900.0 ave      118900 max      118900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118900
Ave neighs/atom = 59.450000
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.929985171408, Press = -0.659280062679546
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -3142.349    -3142.349   -3218.0467   -3218.0467    292.95784    292.95784    43070.061    43070.061   -584.27739   -584.27739 
   16000   -3143.5349   -3143.5349    -3219.588    -3219.588    294.33328    294.33328    42776.265    42776.265    133.01512    133.01512 
Loop time of 129.794 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.666 ns/day, 36.054 hours/ns, 7.705 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    | 128.77     | 128.77     | 128.77     |   0.0 | 99.21
Neigh   | 0.50845    | 0.50845    | 0.50845    |   0.0 |  0.39
Comm    | 0.091647   | 0.091647   | 0.091647   |   0.0 |  0.07
Output  | 0.00015589 | 0.00015589 | 0.00015589 |   0.0 |  0.00
Modify  | 0.37211    | 0.37211    | 0.37211    |   0.0 |  0.29
Other   |            | 0.05598    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3154.00 ave        3154 max        3154 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:      119036.0 ave      119036 max      119036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119036
Ave neighs/atom = 59.518000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.717578242457, Press = -2.61736258600626
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -3143.5349   -3143.5349    -3219.588    -3219.588    294.33328    294.33328    42776.265    42776.265    133.01512    133.01512 
   17000   -3140.4428   -3140.4428   -3216.3069   -3216.3069    293.60195    293.60195    42707.917    42707.917     466.4867     466.4867 
Loop time of 129.61 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.667 ns/day, 36.003 hours/ns, 7.715 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    | 128.6      | 128.6      | 128.6      |   0.0 | 99.22
Neigh   | 0.48923    | 0.48923    | 0.48923    |   0.0 |  0.38
Comm    | 0.089734   | 0.089734   | 0.089734   |   0.0 |  0.07
Output  | 0.00021176 | 0.00021176 | 0.00021176 |   0.0 |  0.00
Modify  | 0.37674    | 0.37674    | 0.37674    |   0.0 |  0.29
Other   |            | 0.05616    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3129.00 ave        3129 max        3129 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:      119132.0 ave      119132 max      119132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119132
Ave neighs/atom = 59.566000
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.519328241337, Press = -0.181309045934935
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -3140.4428   -3140.4428   -3216.3069   -3216.3069    293.60195    293.60195    42707.917    42707.917     466.4867     466.4867 
   18000   -3142.6712   -3142.6712   -3218.1076   -3218.1076    291.94689    291.94689    42868.328    42868.328     -154.916     -154.916 
Loop time of 123.831 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.698 ns/day, 34.397 hours/ns, 8.076 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    | 122.84     | 122.84     | 122.84     |   0.0 | 99.20
Neigh   | 0.49466    | 0.49466    | 0.49466    |   0.0 |  0.40
Comm    | 0.088116   | 0.088116   | 0.088116   |   0.0 |  0.07
Output  | 0.00015569 | 0.00015569 | 0.00015569 |   0.0 |  0.00
Modify  | 0.35192    | 0.35192    | 0.35192    |   0.0 |  0.28
Other   |            | 0.05443    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3159.00 ave        3159 max        3159 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:      119310.0 ave      119310 max      119310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119310
Ave neighs/atom = 59.655000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.450148663039, Press = 2.55267114109378
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -3142.6712   -3142.6712   -3218.1076   -3218.1076    291.94689    291.94689    42868.328    42868.328     -154.916     -154.916 
   19000   -3143.7326   -3143.7326   -3218.7961   -3218.7961     290.5033     290.5033    42874.095    42874.095   -170.58994   -170.58994 
Loop time of 123.293 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.248 hours/ns, 8.111 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    | 122.28     | 122.28     | 122.28     |   0.0 | 99.18
Neigh   | 0.51582    | 0.51582    | 0.51582    |   0.0 |  0.42
Comm    | 0.087729   | 0.087729   | 0.087729   |   0.0 |  0.07
Output  | 0.00015765 | 0.00015765 | 0.00015765 |   0.0 |  0.00
Modify  | 0.34982    | 0.34982    | 0.34982    |   0.0 |  0.28
Other   |            | 0.05466    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3098.00 ave        3098 max        3098 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:      118990.0 ave      118990 max      118990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118990
Ave neighs/atom = 59.495000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.586118305694, Press = 0.888467873641866
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -3143.7326   -3143.7326   -3218.7961   -3218.7961     290.5033     290.5033    42874.095    42874.095   -170.58994   -170.58994 
   20000   -3143.6305   -3143.6305   -3218.7543   -3218.7543    290.73668    290.73668    42726.189    42726.189    251.50209    251.50209 
Loop time of 123.422 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.700 ns/day, 34.284 hours/ns, 8.102 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    | 122.43     | 122.43     | 122.43     |   0.0 | 99.20
Neigh   | 0.49444    | 0.49444    | 0.49444    |   0.0 |  0.40
Comm    | 0.088005   | 0.088005   | 0.088005   |   0.0 |  0.07
Output  | 0.00015587 | 0.00015587 | 0.00015587 |   0.0 |  0.00
Modify  | 0.35018    | 0.35018    | 0.35018    |   0.0 |  0.28
Other   |            | 0.0546     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3165.00 ave        3165 max        3165 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:      119348.0 ave      119348 max      119348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119348
Ave neighs/atom = 59.674000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.478029241993, Press = 0.553688795830503
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -3143.6305   -3143.6305   -3218.7543   -3218.7543    290.73668    290.73668    42726.189    42726.189    251.50209    251.50209 
   21000   -3142.5021   -3142.5021   -3217.9892   -3217.9892    292.14293    292.14293     42770.97     42770.97    124.72558    124.72558 
Loop time of 123.568 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.699 ns/day, 34.324 hours/ns, 8.093 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    | 122.6      | 122.6      | 122.6      |   0.0 | 99.22
Neigh   | 0.47451    | 0.47451    | 0.47451    |   0.0 |  0.38
Comm    | 0.087764   | 0.087764   | 0.087764   |   0.0 |  0.07
Output  | 0.00018054 | 0.00018054 | 0.00018054 |   0.0 |  0.00
Modify  | 0.35098    | 0.35098    | 0.35098    |   0.0 |  0.28
Other   |            | 0.05426    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3142.00 ave        3142 max        3142 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:      119218.0 ave      119218 max      119218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119218
Ave neighs/atom = 59.609000
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.36990468123, Press = -0.318673146752728
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -3142.5021   -3142.5021   -3217.9892   -3217.9892    292.14293    292.14293     42770.97     42770.97    124.72558    124.72558 
   22000    -3140.725    -3140.725   -3216.9296   -3216.9296    294.92001    294.92001    42818.359    42818.359    71.003441    71.003441 
Loop time of 125.551 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.688 ns/day, 34.875 hours/ns, 7.965 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    | 124.55     | 124.55     | 124.55     |   0.0 | 99.20
Neigh   | 0.50339    | 0.50339    | 0.50339    |   0.0 |  0.40
Comm    | 0.090156   | 0.090156   | 0.090156   |   0.0 |  0.07
Output  | 0.00015437 | 0.00015437 | 0.00015437 |   0.0 |  0.00
Modify  | 0.35376    | 0.35376    | 0.35376    |   0.0 |  0.28
Other   |            | 0.05443    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3178.00 ave        3178 max        3178 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:      119128.0 ave      119128 max      119128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119128
Ave neighs/atom = 59.564000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.252958271528, Press = 1.62840524957373
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -3140.725    -3140.725   -3216.9296   -3216.9296    294.92001    294.92001    42818.359    42818.359    71.003441    71.003441 
   23000   -3144.4274   -3144.4274   -3219.0832   -3219.0832    288.92551    288.92551    42815.325    42815.325   -53.839787   -53.839787 
Loop time of 124.986 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.691 ns/day, 34.718 hours/ns, 8.001 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    | 124.01     | 124.01     | 124.01     |   0.0 | 99.22
Neigh   | 0.47862    | 0.47862    | 0.47862    |   0.0 |  0.38
Comm    | 0.089644   | 0.089644   | 0.089644   |   0.0 |  0.07
Output  | 0.00015413 | 0.00015413 | 0.00015413 |   0.0 |  0.00
Modify  | 0.35384    | 0.35384    | 0.35384    |   0.0 |  0.28
Other   |            | 0.05412    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3110.00 ave        3110 max        3110 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:      119160.0 ave      119160 max      119160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119160
Ave neighs/atom = 59.580000
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
42842.6514322107

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0