# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 3.165200009942055*${_u_distance}
variable latticeconst_converted equal 3.165200009942055*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16520000994206
Lattice spacing in x,y,z = 3.1652 3.1652 3.1652
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.652 31.652 31.652)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000310898 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Ackland_2003_W__MO_141627196590_005
pair_coeff    * * W
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 31710.5281386213    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5281386213/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5281386213/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5281386213/(1*1*${_u_distance})
variable      V0_metal equal 31710.5281386213/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31710.5281386213*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31710.5281386213 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.11476
  ghost atom cutoff = 6.11476
  binsize = 3.05738, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.11476
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17754.588   -17754.588       -17820       -17820       253.15       253.15    31710.528    31710.528    2203.2617    2203.2617 
    1000   -17691.444   -17691.444   -17756.814   -17756.814    252.98769    252.98769    31728.638    31728.638   -313.84531   -313.84531 
Loop time of 4.83769 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.860 ns/day, 1.344 hours/ns, 206.710 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.5384     | 4.5384     | 4.5384     |   0.0 | 93.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03837    | 0.03837    | 0.03837    |   0.0 |  0.79
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.25114    | 0.25114    | 0.25114    |   0.0 |  5.19
Other   |            | 0.009781   |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17691.444   -17691.444   -17756.814   -17756.814    252.98769    252.98769    31728.638    31728.638   -313.84531   -313.84531 
    2000   -17688.472   -17688.472   -17752.413   -17752.413    247.45796    247.45796    31735.897    31735.897   -2126.1504   -2126.1504 
Loop time of 5.88533 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.681 ns/day, 1.635 hours/ns, 169.914 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4948     | 5.4948     | 5.4948     |   0.0 | 93.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058366   | 0.058366   | 0.058366   |   0.0 |  0.99
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.30207    | 0.30207    | 0.30207    |   0.0 |  5.13
Other   |            | 0.03001    |            |       |  0.51

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17688.472   -17688.472   -17752.413   -17752.413    247.45796    247.45796    31735.897    31735.897   -2126.1504   -2126.1504 
    3000   -17692.675   -17692.675   -17754.624   -17754.624    239.74981    239.74981    31729.656    31729.656   -994.39275   -994.39275 
Loop time of 5.78888 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.925 ns/day, 1.608 hours/ns, 172.745 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.3983     | 5.3983     | 5.3983     |   0.0 | 93.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057905   | 0.057905   | 0.057905   |   0.0 |  1.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.30269    | 0.30269    | 0.30269    |   0.0 |  5.23
Other   |            | 0.02992    |            |       |  0.52

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17692.675   -17692.675   -17754.624   -17754.624    239.74981    239.74981    31729.656    31729.656   -994.39275   -994.39275 
    4000   -17688.334   -17688.334   -17755.725   -17755.725    260.80973    260.80973    31731.813    31731.813    -614.9876    -614.9876 
Loop time of 5.11558 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.890 ns/day, 1.421 hours/ns, 195.481 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.8842     | 4.8842     | 4.8842     |   0.0 | 95.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038557   | 0.038557   | 0.038557   |   0.0 |  0.75
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.14273    | 0.14273    | 0.14273    |   0.0 |  2.79
Other   |            | 0.05005    |            |       |  0.98

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17688.334   -17688.334   -17755.725   -17755.725    260.80973    260.80973    31731.813    31731.813    -614.9876    -614.9876 
    5000   -17691.561   -17691.561   -17757.029   -17757.029    253.36803    253.36803    31727.146    31727.146   -146.05087   -146.05087 
Loop time of 5.53804 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.601 ns/day, 1.538 hours/ns, 180.569 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1946     | 5.1946     | 5.1946     |   0.0 | 93.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038384   | 0.038384   | 0.038384   |   0.0 |  0.69
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.25494    | 0.25494    | 0.25494    |   0.0 |  4.60
Other   |            | 0.05007    |            |       |  0.90

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 248.174801695003, Press = 38.4966364039145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17691.561   -17691.561   -17757.029   -17757.029    253.36803    253.36803    31727.146    31727.146   -146.05087   -146.05087 
    6000   -17690.384   -17690.384   -17754.279   -17754.279    247.28097    247.28097    31712.104    31712.104    1627.1953    1627.1953 
Loop time of 5.63025 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.346 ns/day, 1.564 hours/ns, 177.612 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.2947     | 5.2947     | 5.2947     |   0.0 | 94.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018384   | 0.018384   | 0.018384   |   0.0 |  0.33
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.27697    | 0.27697    | 0.27697    |   0.0 |  4.92
Other   |            | 0.04019    |            |       |  0.71

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 253.053431262507, Press = -30.7023111792808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17690.384   -17690.384   -17754.279   -17754.279    247.28097    247.28097    31712.104    31712.104    1627.1953    1627.1953 
    7000   -17690.536   -17690.536   -17756.401   -17756.401    254.90214    254.90214    31722.449    31722.449    -115.2485    -115.2485 
Loop time of 5.90692 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.627 ns/day, 1.641 hours/ns, 169.293 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5327     | 5.5327     | 5.5327     |   0.0 | 93.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038634   | 0.038634   | 0.038634   |   0.0 |  0.65
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30549    | 0.30549    | 0.30549    |   0.0 |  5.17
Other   |            | 0.03008    |            |       |  0.51

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 252.810234181485, Press = -30.4800236753015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17690.536   -17690.536   -17756.401   -17756.401    254.90214    254.90214    31722.449    31722.449    -115.2485    -115.2485 
    8000   -17690.292   -17690.292   -17753.681   -17753.681    245.32225    245.32225    31733.612    31733.612    -924.5744    -924.5744 
Loop time of 5.35579 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.132 ns/day, 1.488 hours/ns, 186.714 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.9729     | 4.9729     | 4.9729     |   0.0 | 92.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078691   | 0.078691   | 0.078691   |   0.0 |  1.47
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.27394    | 0.27394    | 0.27394    |   0.0 |  5.11
Other   |            | 0.03024    |            |       |  0.56

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 252.07909350924, Press = -34.6914583541354
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17690.292   -17690.292   -17753.681   -17753.681    245.32225    245.32225    31733.612    31733.612    -924.5744    -924.5744 
    9000   -17690.488   -17690.488   -17754.931   -17754.931    249.40173    249.40173    31755.393    31755.393   -3289.7727   -3289.7727 
Loop time of 5.58265 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.477 ns/day, 1.551 hours/ns, 179.126 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.3475     | 5.3475     | 5.3475     |   0.0 | 95.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038618   | 0.038618   | 0.038618   |   0.0 |  0.69
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1263     | 0.1263     | 0.1263     |   0.0 |  2.26
Other   |            | 0.07022    |            |       |  1.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 252.349578141603, Press = -4.03724009409524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17690.488   -17690.488   -17754.931   -17754.931    249.40173    249.40173    31755.393    31755.393   -3289.7727   -3289.7727 
   10000   -17687.254   -17687.254   -17758.197   -17758.197    274.55787    274.55787    31734.679    31734.679   -547.53316   -547.53316 
Loop time of 5.23103 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.517 ns/day, 1.453 hours/ns, 191.167 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.9073     | 4.9073     | 4.9073     |   0.0 | 93.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078276   | 0.078276   | 0.078276   |   0.0 |  1.50
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1954     | 0.1954     | 0.1954     |   0.0 |  3.74
Other   |            | 0.05001    |            |       |  0.96

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 252.612611830408, Press = -1.01201836630729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17687.254   -17687.254   -17758.197   -17758.197    274.55787    274.55787    31734.679    31734.679   -547.53316   -547.53316 
   11000   -17691.592   -17691.592   -17756.448   -17756.448    251.00132    251.00132    31726.782    31726.782    62.695763    62.695763 
Loop time of 5.10247 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.933 ns/day, 1.417 hours/ns, 195.984 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.7576     | 4.7576     | 4.7576     |   0.0 | 93.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018665   | 0.018665   | 0.018665   |   0.0 |  0.37
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29576    | 0.29576    | 0.29576    |   0.0 |  5.80
Other   |            | 0.03037    |            |       |  0.60

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 252.933267286099, Press = -6.72314808956528
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17691.592   -17691.592   -17756.448   -17756.448    251.00132    251.00132    31726.782    31726.782    62.695763    62.695763 
   12000   -17687.425   -17687.425   -17755.618   -17755.618    263.91378    263.91378    31754.067    31754.067    -3009.417    -3009.417 
Loop time of 5.58354 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.474 ns/day, 1.551 hours/ns, 179.098 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1684     | 5.1684     | 5.1684     |   0.0 | 92.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03898    | 0.03898    | 0.03898    |   0.0 |  0.70
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.32606    | 0.32606    | 0.32606    |   0.0 |  5.84
Other   |            | 0.05005    |            |       |  0.90

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 253.198794703199, Press = -10.2880636396223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17687.425   -17687.425   -17755.618   -17755.618    263.91378    263.91378    31754.067    31754.067    -3009.417    -3009.417 
   13000   -17690.797   -17690.797   -17755.908   -17755.908    251.98721    251.98721    31695.444    31695.444    2876.5508    2876.5508 
Loop time of 5.27659 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.374 ns/day, 1.466 hours/ns, 189.516 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.942      | 4.942      | 4.942      |   0.0 | 93.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078486   | 0.078486   | 0.078486   |   0.0 |  1.49
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.206      | 0.206      | 0.206      |   0.0 |  3.90
Other   |            | 0.05005    |            |       |  0.95

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 253.224004165254, Press = -5.42254034652794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17690.797   -17690.797   -17755.908   -17755.908    251.98721    251.98721    31695.444    31695.444    2876.5508    2876.5508 
   14000     -17689.9     -17689.9   -17755.763   -17755.763    254.89654    254.89654    31736.386    31736.386   -1178.5896   -1178.5896 
Loop time of 5.50649 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.691 ns/day, 1.530 hours/ns, 181.604 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.2519     | 5.2519     | 5.2519     |   0.0 | 95.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018293   | 0.018293   | 0.018293   |   0.0 |  0.33
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18626    | 0.18626    | 0.18626    |   0.0 |  3.38
Other   |            | 0.05004    |            |       |  0.91

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116002 ave 116002 max 116002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116002
Ave neighs/atom = 58.001
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 = 252.931403922944, Press = -5.83994641666769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000     -17689.9     -17689.9   -17755.763   -17755.763    254.89654    254.89654    31736.386    31736.386   -1178.5896   -1178.5896 
   15000   -17692.787   -17692.787   -17757.116   -17757.116    248.95901    248.95901    31707.176    31707.176    1183.9114    1183.9114 
Loop time of 5.19671 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.626 ns/day, 1.444 hours/ns, 192.429 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.9423     | 4.9423     | 4.9423     |   0.0 | 95.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038368   | 0.038368   | 0.038368   |   0.0 |  0.74
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.19608    | 0.19608    | 0.19608    |   0.0 |  3.77
Other   |            | 0.01994    |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 252.908266454476, Press = -3.54949540914126
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17692.787   -17692.787   -17757.116   -17757.116    248.95901    248.95901    31707.176    31707.176    1183.9114    1183.9114 
   16000   -17688.963   -17688.963   -17754.311   -17754.311    252.90067    252.90067     31738.08     31738.08   -1328.0532   -1328.0532 
Loop time of 4.94127 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.485 ns/day, 1.373 hours/ns, 202.377 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.609      | 4.609      | 4.609      |   0.0 | 93.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098382   | 0.098382   | 0.098382   |   0.0 |  1.99
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.18401    | 0.18401    | 0.18401    |   0.0 |  3.72
Other   |            | 0.04985    |            |       |  1.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 252.892502355369, Press = -5.68181308401659
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17688.963   -17688.963   -17754.311   -17754.311    252.90067    252.90067     31738.08     31738.08   -1328.0532   -1328.0532 
   17000   -17691.217   -17691.217   -17755.767   -17755.767    249.81288    249.81288    31724.945    31724.945   -724.11819   -724.11819 
Loop time of 5.31707 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.250 ns/day, 1.477 hours/ns, 188.073 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.976      | 4.976      | 4.976      |   0.0 | 93.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058629   | 0.058629   | 0.058629   |   0.0 |  1.10
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.27253    | 0.27253    | 0.27253    |   0.0 |  5.13
Other   |            | 0.009927   |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 252.961190837225, Press = -2.42156341941324
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17691.217   -17691.217   -17755.767   -17755.767    249.81288    249.81288    31724.945    31724.945   -724.11819   -724.11819 
   18000   -17688.685   -17688.685   -17756.307   -17756.307    261.70583    261.70583    31730.879    31730.879   -643.00586   -643.00586 
Loop time of 4.89235 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.660 ns/day, 1.359 hours/ns, 204.401 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.6698     | 4.6698     | 4.6698     |   0.0 | 95.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058354   | 0.058354   | 0.058354   |   0.0 |  1.19
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14432    | 0.14432    | 0.14432    |   0.0 |  2.95
Other   |            | 0.01985    |            |       |  0.41

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 252.995851208387, Press = -8.59282455977202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17688.685   -17688.685   -17756.307   -17756.307    261.70583    261.70583    31730.879    31730.879   -643.00586   -643.00586 
   19000    -17688.51    -17688.51   -17752.655   -17752.655    248.24807    248.24807    31750.236    31750.236   -2922.9206   -2922.9206 
Loop time of 5.33668 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.190 ns/day, 1.482 hours/ns, 187.382 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.0227     | 5.0227     | 5.0227     |   0.0 | 94.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038192   | 0.038192   | 0.038192   |   0.0 |  0.72
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.24581    | 0.24581    | 0.24581    |   0.0 |  4.61
Other   |            | 0.03       |            |       |  0.56

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116002 ave 116002 max 116002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116002
Ave neighs/atom = 58.001
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 = 252.961916929267, Press = -4.84997385234744
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -17688.51    -17688.51   -17752.655   -17752.655    248.24807    248.24807    31750.236    31750.236   -2922.9206   -2922.9206 
   20000   -17692.577   -17692.577   -17756.977   -17756.977    249.23266    249.23266    31697.073    31697.073    2580.2298    2580.2298 
Loop time of 4.81667 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.938 ns/day, 1.338 hours/ns, 207.612 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.6013     | 4.6013     | 4.6013     |   0.0 | 95.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038394   | 0.038394   | 0.038394   |   0.0 |  0.80
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14692    | 0.14692    | 0.14692    |   0.0 |  3.05
Other   |            | 0.03002    |            |       |  0.62

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 252.970886087876, Press = -1.55593238611285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17692.577   -17692.577   -17756.977   -17756.977    249.23266    249.23266    31697.073    31697.073    2580.2298    2580.2298 
   21000    -17689.57    -17689.57    -17754.25    -17754.25    250.31768    250.31768    31722.609    31722.609    134.23031    134.23031 
Loop time of 5.52954 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.625 ns/day, 1.536 hours/ns, 180.847 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.2845     | 5.2845     | 5.2845     |   0.0 | 95.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05853    | 0.05853    | 0.05853    |   0.0 |  1.06
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.17641    | 0.17641    | 0.17641    |   0.0 |  3.19
Other   |            | 0.01008    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 252.908305850136, Press = -1.91211153729654
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -17689.57    -17689.57    -17754.25    -17754.25    250.31768    250.31768    31722.609    31722.609    134.23031    134.23031 
   22000     -17690.7     -17690.7   -17753.688   -17753.688    243.77192    243.77192    31705.686    31705.686    1509.0342    1509.0342 
Loop time of 5.42587 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.924 ns/day, 1.507 hours/ns, 184.302 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.2307     | 5.2307     | 5.2307     |   0.0 | 96.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018545   | 0.018545   | 0.018545   |   0.0 |  0.34
Output  | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 |   0.0 |  0.00
Modify  | 0.16658    | 0.16658    | 0.16658    |   0.0 |  3.07
Other   |            | 0.01007    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 252.895739009628, Press = -3.7771933443136
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000     -17690.7     -17690.7   -17753.688   -17753.688    243.77192    243.77192    31705.686    31705.686    1509.0342    1509.0342 
   23000   -17688.796   -17688.796   -17754.879   -17754.879    255.74463    255.74463    31722.276    31722.276    81.878977    81.878977 
Loop time of 4.70841 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.350 ns/day, 1.308 hours/ns, 212.386 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.5343     | 4.5343     | 4.5343     |   0.0 | 96.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058428   | 0.058428   | 0.058428   |   0.0 |  1.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.10575    | 0.10575    | 0.10575    |   0.0 |  2.25
Other   |            | 0.009926   |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 252.996059419825, Press = -2.25925861687291
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17688.796   -17688.796   -17754.879   -17754.879    255.74463    255.74463    31722.276    31722.276    81.878977    81.878977 
   24000   -17689.142   -17689.142   -17755.542   -17755.542    256.97625    256.97625    31725.261    31725.261   -145.55352   -145.55352 
Loop time of 5.5535 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.558 ns/day, 1.543 hours/ns, 180.067 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.2985     | 5.2985     | 5.2985     |   0.0 | 95.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058121   | 0.058121   | 0.058121   |   0.0 |  1.05
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.18702    | 0.18702    | 0.18702    |   0.0 |  3.37
Other   |            | 0.009785   |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 253.064261772306, Press = -0.933875338142485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17689.142   -17689.142   -17755.542   -17755.542    256.97625    256.97625    31725.261    31725.261   -145.55352   -145.55352 
   25000   -17692.224   -17692.224   -17756.982   -17756.982    250.61958    250.61958    31714.367    31714.367     1218.069     1218.069 
Loop time of 5.3137 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.260 ns/day, 1.476 hours/ns, 188.193 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.9584     | 4.9584     | 4.9584     |   0.0 | 93.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058092   | 0.058092   | 0.058092   |   0.0 |  1.09
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24714    | 0.24714    | 0.24714    |   0.0 |  4.65
Other   |            | 0.05005    |            |       |  0.94

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116002 ave 116002 max 116002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116002
Ave neighs/atom = 58.001
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 = 253.143695546766, Press = -2.60557784859674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17692.224   -17692.224   -17756.982   -17756.982    250.61958    250.61958    31714.367    31714.367     1218.069     1218.069 
   26000   -17689.115   -17689.115   -17754.607   -17754.607    253.46205    253.46205    31716.416    31716.416    599.45013    599.45013 
Loop time of 5.21789 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.558 ns/day, 1.449 hours/ns, 191.648 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.8861     | 4.8861     | 4.8861     |   0.0 | 93.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038301   | 0.038301   | 0.038301   |   0.0 |  0.73
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.24359    | 0.24359    | 0.24359    |   0.0 |  4.67
Other   |            | 0.04988    |            |       |  0.96

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 253.12061199958, Press = -4.29285853384823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17689.115   -17689.115   -17754.607   -17754.607    253.46205    253.46205    31716.416    31716.416    599.45013    599.45013 
   27000   -17690.501   -17690.501   -17755.795   -17755.795    252.69597    252.69597    31733.589    31733.589   -1315.3348   -1315.3348 
Loop time of 5.23886 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.492 ns/day, 1.455 hours/ns, 190.881 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.9852     | 4.9852     | 4.9852     |   0.0 | 95.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018023   | 0.018023   | 0.018023   |   0.0 |  0.34
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22572    | 0.22572    | 0.22572    |   0.0 |  4.31
Other   |            | 0.009865   |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 253.154246820528, Press = -5.06795726669749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17690.501   -17690.501   -17755.795   -17755.795    252.69597    252.69597    31733.589    31733.589   -1315.3348   -1315.3348 
   28000   -17686.507   -17686.507    -17753.97    -17753.97    261.08826    261.08826    31744.202    31744.202   -2344.8887   -2344.8887 
Loop time of 5.41768 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.948 ns/day, 1.505 hours/ns, 184.581 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1441     | 5.1441     | 5.1441     |   0.0 | 94.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03844    | 0.03844    | 0.03844    |   0.0 |  0.71
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.2053     | 0.2053     | 0.2053     |   0.0 |  3.79
Other   |            | 0.02979    |            |       |  0.55

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 253.186514210872, Press = -1.05357278149583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17686.507   -17686.507    -17753.97    -17753.97    261.08826    261.08826    31744.202    31744.202   -2344.8887   -2344.8887 
   29000   -17691.625   -17691.625   -17756.764   -17756.764    252.09252    252.09252    31718.105    31718.105   -72.111419   -72.111419 
Loop time of 4.88399 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.690 ns/day, 1.357 hours/ns, 204.750 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.6312     | 4.6312     | 4.6312     |   0.0 | 94.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05787    | 0.05787    | 0.05787    |   0.0 |  1.18
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.18529    | 0.18529    | 0.18529    |   0.0 |  3.79
Other   |            | 0.009606   |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 253.222315193697, Press = -2.7294279332334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17691.625   -17691.625   -17756.764   -17756.764    252.09252    252.09252    31718.105    31718.105   -72.111419   -72.111419 
   30000    -17689.04    -17689.04   -17753.394   -17753.394    249.05533    249.05533    31736.057    31736.057   -1607.5631   -1607.5631 
Loop time of 5.20652 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.595 ns/day, 1.446 hours/ns, 192.067 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.9313     | 4.9313     | 4.9313     |   0.0 | 94.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058136   | 0.058136   | 0.058136   |   0.0 |  1.12
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20715    | 0.20715    | 0.20715    |   0.0 |  3.98
Other   |            | 0.009902   |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 253.305757469014, Press = -1.67431120832418
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -17689.04    -17689.04   -17753.394   -17753.394    249.05533    249.05533    31736.057    31736.057   -1607.5631   -1607.5631 
   31000   -17692.393   -17692.393    -17755.41    -17755.41     243.8831     243.8831    31704.593    31704.593    1489.7385    1489.7385 
Loop time of 5.05038 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.108 ns/day, 1.403 hours/ns, 198.005 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.764      | 4.764      | 4.764      |   0.0 | 94.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018      | 0.018      | 0.018      |   0.0 |  0.36
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.21827    | 0.21827    | 0.21827    |   0.0 |  4.32
Other   |            | 0.05007    |            |       |  0.99

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
31723.6554245111

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0