# 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 3.159998923540115*${_u_distance}
variable latticeconst_converted equal 3.159998923540115*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.15999892354011
Lattice spacing in x,y,z = 3.1599989 3.1599989 3.1599989
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 (31.599989 31.599989 31.599989)
  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 (31.599989 31.599989 31.599989)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

kim_interactions W

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

kim interactions W
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_Olsson_2009_W__MO_670013535154_000
pair_coeff * * W
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31554.4637527174    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31554.4637527174/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31554.4637527174/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31554.4637527174/(1*1*${_u_distance})
variable      V0_metal equal 31554.4637527174/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31554.4637527174*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31554.4637527174 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_670013535154_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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17719.094   -17719.094    -17800.01    -17800.01       313.15       313.15    31554.464    31554.464    2739.0077    2739.0077 
    1000   -17633.901   -17633.901   -17715.236   -17715.236    314.77849    314.77849     31767.97     31767.97    2027.5848    2027.5848 
Loop time of 11.6151 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.439 ns/day, 3.226 hours/ns, 86.095 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    | 11.18      | 11.18      | 11.18      |   0.0 | 96.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072789   | 0.072789   | 0.072789   |   0.0 |  0.63
Output  | 0.00059054 | 0.00059054 | 0.00059054 |   0.0 |  0.01
Modify  | 0.31518    | 0.31518    | 0.31518    |   0.0 |  2.71
Other   |            | 0.04695    |            |       |  0.40

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17633.901   -17633.901   -17715.236   -17715.236    314.77849    314.77849     31767.97     31767.97    2027.5848    2027.5848 
    2000   -17635.652   -17635.652   -17715.388   -17715.388    308.58663    308.58663    31797.756    31797.756   -1315.4635   -1315.4635 
Loop time of 12.4239 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.954 ns/day, 3.451 hours/ns, 80.490 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    | 11.978     | 11.978     | 11.978     |   0.0 | 96.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074012   | 0.074012   | 0.074012   |   0.0 |  0.60
Output  | 0.00019706 | 0.00019706 | 0.00019706 |   0.0 |  0.00
Modify  | 0.32301    | 0.32301    | 0.32301    |   0.0 |  2.60
Other   |            | 0.04843    |            |       |  0.39

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128286.0 ave      128286 max      128286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128286
Ave neighs/atom = 64.143000
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17635.652   -17635.652   -17715.388   -17715.388    308.58663    308.58663    31797.756    31797.756   -1315.4635   -1315.4635 
    3000   -17636.712   -17636.712   -17716.917   -17716.917    310.40216    310.40216    31739.539    31739.539    3930.5742    3930.5742 
Loop time of 10.5547 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.186 ns/day, 2.932 hours/ns, 94.744 timesteps/s
98.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.195     | 10.195     | 10.195     |   0.0 | 96.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060405   | 0.060405   | 0.060405   |   0.0 |  0.57
Output  | 0.00013141 | 0.00013141 | 0.00013141 |   0.0 |  0.00
Modify  | 0.26083    | 0.26083    | 0.26083    |   0.0 |  2.47
Other   |            | 0.03844    |            |       |  0.36

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128238.0 ave      128238 max      128238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128238
Ave neighs/atom = 64.119000
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17636.712   -17636.712   -17716.917   -17716.917    310.40216    310.40216    31739.539    31739.539    3930.5742    3930.5742 
    4000   -17633.369   -17633.369    -17718.45    -17718.45    329.27039    329.27039    31751.096    31751.096     2441.794     2441.794 
Loop time of 11.9029 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.259 ns/day, 3.306 hours/ns, 84.013 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.495     | 11.495     | 11.495     |   0.0 | 96.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077224   | 0.077224   | 0.077224   |   0.0 |  0.65
Output  | 0.00020905 | 0.00020905 | 0.00020905 |   0.0 |  0.00
Modify  | 0.2904     | 0.2904     | 0.2904     |   0.0 |  2.44
Other   |            | 0.0405     |            |       |  0.34

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128312.0 ave      128312 max      128312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128312
Ave neighs/atom = 64.156000
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17633.369   -17633.369    -17718.45    -17718.45    329.27039    329.27039    31751.096    31751.096     2441.794     2441.794 
    5000   -17636.363   -17636.363    -17718.55    -17718.55    318.07175    318.07175    31753.256    31753.256    2300.9175    2300.9175 
Loop time of 11.6809 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.397 ns/day, 3.245 hours/ns, 85.610 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    | 11.293     | 11.293     | 11.293     |   0.0 | 96.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066367   | 0.066367   | 0.066367   |   0.0 |  0.57
Output  | 0.00014013 | 0.00014013 | 0.00014013 |   0.0 |  0.00
Modify  | 0.28292    | 0.28292    | 0.28292    |   0.0 |  2.42
Other   |            | 0.03804    |            |       |  0.33

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128232.0 ave      128232 max      128232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128232
Ave neighs/atom = 64.116000
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 = 309.287803228957, Press = -441.251798629304
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17636.363   -17636.363    -17718.55    -17718.55    318.07175    318.07175    31753.256    31753.256    2300.9175    2300.9175 
    6000    -17635.21    -17635.21   -17713.918   -17713.918    304.60819    304.60819    31783.289    31783.289    497.68437    497.68437 
Loop time of 12.0232 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.186 ns/day, 3.340 hours/ns, 83.172 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    | 11.597     | 11.597     | 11.597     |   0.0 | 96.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071347   | 0.071347   | 0.071347   |   0.0 |  0.59
Output  | 9.9743e-05 | 9.9743e-05 | 9.9743e-05 |   0.0 |  0.00
Modify  | 0.31002    | 0.31002    | 0.31002    |   0.0 |  2.58
Other   |            | 0.04477    |            |       |  0.37

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128222.0 ave      128222 max      128222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128222
Ave neighs/atom = 64.111000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.53268953337, Press = 7.45874124859175
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17635.21    -17635.21   -17713.918   -17713.918    304.60819    304.60819    31783.289    31783.289    497.68437    497.68437 
    7000   -17638.194   -17638.194   -17716.811   -17716.811     304.2576     304.2576     31775.93     31775.93    455.82349    455.82349 
Loop time of 11.6896 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.391 ns/day, 3.247 hours/ns, 85.546 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    | 11.295     | 11.295     | 11.295     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066139   | 0.066139   | 0.066139   |   0.0 |  0.57
Output  | 9.1098e-05 | 9.1098e-05 | 9.1098e-05 |   0.0 |  0.00
Modify  | 0.29049    | 0.29049    | 0.29049    |   0.0 |  2.49
Other   |            | 0.03764    |            |       |  0.32

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128280.0 ave      128280 max      128280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128280
Ave neighs/atom = 64.140000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.604871112248, Press = -26.7997807548234
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17638.194   -17638.194   -17716.811   -17716.811     304.2576     304.2576     31775.93     31775.93    455.82349    455.82349 
    8000    -17634.72    -17634.72   -17714.514   -17714.514    308.81282    308.81282    31813.748    31813.748   -2609.3552   -2609.3552 
Loop time of 11.6731 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.402 ns/day, 3.243 hours/ns, 85.667 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    | 11.278     | 11.278     | 11.278     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066267   | 0.066267   | 0.066267   |   0.0 |  0.57
Output  | 0.00013435 | 0.00013435 | 0.00013435 |   0.0 |  0.00
Modify  | 0.29056    | 0.29056    | 0.29056    |   0.0 |  2.49
Other   |            | 0.03771    |            |       |  0.32

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128270.0 ave      128270 max      128270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128270
Ave neighs/atom = 64.135000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.618350482301, Press = -19.0501882781748
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -17634.72    -17634.72   -17714.514   -17714.514    308.81282    308.81282    31813.748    31813.748   -2609.3552   -2609.3552 
    9000   -17639.224   -17639.224   -17716.764   -17716.764    300.08787    300.08787      31800.8      31800.8   -1931.3388   -1931.3388 
Loop time of 11.6923 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.389 ns/day, 3.248 hours/ns, 85.526 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    | 11.298     | 11.298     | 11.298     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066359   | 0.066359   | 0.066359   |   0.0 |  0.57
Output  | 8.7984e-05 | 8.7984e-05 | 8.7984e-05 |   0.0 |  0.00
Modify  | 0.29037    | 0.29037    | 0.29037    |   0.0 |  2.48
Other   |            | 0.03758    |            |       |  0.32

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128252.0 ave      128252 max      128252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128252
Ave neighs/atom = 64.126000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.759915473449, Press = -7.14841303131288
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17639.224   -17639.224   -17716.764   -17716.764    300.08787    300.08787      31800.8      31800.8   -1931.3388   -1931.3388 
   10000   -17633.504   -17633.504   -17715.992   -17715.992    319.23504    319.23504    31813.144    31813.144   -2459.4344   -2459.4344 
Loop time of 11.6499 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.416 ns/day, 3.236 hours/ns, 85.838 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    | 11.257     | 11.257     | 11.257     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066192   | 0.066192   | 0.066192   |   0.0 |  0.57
Output  | 8.8551e-05 | 8.8551e-05 | 8.8551e-05 |   0.0 |  0.00
Modify  | 0.28958    | 0.28958    | 0.28958    |   0.0 |  2.49
Other   |            | 0.03745    |            |       |  0.32

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128230.0 ave      128230 max      128230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128230
Ave neighs/atom = 64.115000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.717199606986, Press = 11.7510683055551
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17633.504   -17633.504   -17715.992   -17715.992    319.23504    319.23504    31813.144    31813.144   -2459.4344   -2459.4344 
   11000   -17637.227   -17637.227   -17718.224   -17718.224     313.4671     313.4671    31778.374    31778.374    143.99226    143.99226 
Loop time of 11.6534 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.414 ns/day, 3.237 hours/ns, 85.812 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    | 11.26      | 11.26      | 11.26      |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066245   | 0.066245   | 0.066245   |   0.0 |  0.57
Output  | 0.00010144 | 0.00010144 | 0.00010144 |   0.0 |  0.00
Modify  | 0.28959    | 0.28959    | 0.28959    |   0.0 |  2.49
Other   |            | 0.03756    |            |       |  0.32

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128224.0 ave      128224 max      128224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128224
Ave neighs/atom = 64.112000
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 = 312.022777951341, Press = -0.538754781677013
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17637.227   -17637.227   -17718.224   -17718.224     313.4671     313.4671    31778.374    31778.374    143.99226    143.99226 
   12000   -17636.989   -17636.989   -17716.607   -17716.607    308.13106    308.13106    31811.508    31811.508   -2624.5886   -2624.5886 
Loop time of 11.6529 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.414 ns/day, 3.237 hours/ns, 85.815 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    | 11.26      | 11.26      | 11.26      |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066043   | 0.066043   | 0.066043   |   0.0 |  0.57
Output  | 9.9635e-05 | 9.9635e-05 | 9.9635e-05 |   0.0 |  0.00
Modify  | 0.28948    | 0.28948    | 0.28948    |   0.0 |  2.48
Other   |            | 0.03745    |            |       |  0.32

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128228.0 ave      128228 max      128228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128228
Ave neighs/atom = 64.114000
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 = 312.23997911936, Press = -7.39831098965304
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17636.989   -17636.989   -17716.607   -17716.607    308.13106    308.13106    31811.508    31811.508   -2624.5886   -2624.5886 
   13000    -17631.54    -17631.54   -17714.969   -17714.969    322.87774    322.87774    31817.092    31817.092   -2729.0282   -2729.0282 
Loop time of 11.6525 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.415 ns/day, 3.237 hours/ns, 85.819 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    | 11.259     | 11.259     | 11.259     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066337   | 0.066337   | 0.066337   |   0.0 |  0.57
Output  | 0.00014852 | 0.00014852 | 0.00014852 |   0.0 |  0.00
Modify  | 0.28961    | 0.28961    | 0.28961    |   0.0 |  2.49
Other   |            | 0.03764    |            |       |  0.32

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128220.0 ave      128220 max      128220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128220
Ave neighs/atom = 64.110000
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 = 312.729951923806, Press = -7.44270239087126
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -17631.54    -17631.54   -17714.969   -17714.969    322.87774    322.87774    31817.092    31817.092   -2729.0282   -2729.0282 
   14000   -17637.052   -17637.052   -17716.648   -17716.648    308.04608    308.04608    31791.045    31791.045   -801.80712   -801.80712 
Loop time of 11.653 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.414 ns/day, 3.237 hours/ns, 85.815 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    | 11.26      | 11.26      | 11.26      |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066      | 0.066      | 0.066      |   0.0 |  0.57
Output  | 8.7451e-05 | 8.7451e-05 | 8.7451e-05 |   0.0 |  0.00
Modify  | 0.28956    | 0.28956    | 0.28956    |   0.0 |  2.48
Other   |            | 0.03744    |            |       |  0.32

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128248.0 ave      128248 max      128248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128248
Ave neighs/atom = 64.124000
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 = 312.788591807824, Press = -4.26300480463284
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17637.052   -17637.052   -17716.648   -17716.648    308.04608    308.04608    31791.045    31791.045   -801.80712   -801.80712 
   15000   -17632.759   -17632.759    -17712.92    -17712.92     310.2304     310.2304     31803.44     31803.44   -1236.2879   -1236.2879 
Loop time of 11.6405 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.422 ns/day, 3.233 hours/ns, 85.907 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    | 11.247     | 11.247     | 11.247     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066513   | 0.066513   | 0.066513   |   0.0 |  0.57
Output  | 0.00010779 | 0.00010779 | 0.00010779 |   0.0 |  0.00
Modify  | 0.28954    | 0.28954    | 0.28954    |   0.0 |  2.49
Other   |            | 0.03747    |            |       |  0.32

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128242.0 ave      128242 max      128242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128242
Ave neighs/atom = 64.121000
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 = 312.819970102919, Press = -2.10280938973667
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17632.759   -17632.759    -17712.92    -17712.92     310.2304     310.2304     31803.44     31803.44   -1236.2879   -1236.2879 
   16000   -17636.457   -17636.457    -17717.46    -17717.46       313.49       313.49    31769.483    31769.483    1134.8705    1134.8705 
Loop time of 11.6523 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.415 ns/day, 3.237 hours/ns, 85.820 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    | 11.259     | 11.259     | 11.259     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066199   | 0.066199   | 0.066199   |   0.0 |  0.57
Output  | 9.1255e-05 | 9.1255e-05 | 9.1255e-05 |   0.0 |  0.00
Modify  | 0.28955    | 0.28955    | 0.28955    |   0.0 |  2.48
Other   |            | 0.03745    |            |       |  0.32

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128272.0 ave      128272 max      128272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128272
Ave neighs/atom = 64.136000
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
31783.5382985693

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0