# 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 = 0.000291109 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_HanZepedaAckland_2003_W__MO_286137913440_000
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 3.47543 on 1 procs for 1000 steps with 2000 atoms

Performance: 24.860 ns/day, 0.965 hours/ns, 287.734 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.3473     | 3.3473     | 3.3473     |   0.0 | 96.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018233   | 0.018233   | 0.018233   |   0.0 |  0.52
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.10011    | 0.10011    | 0.10011    |   0.0 |  2.88
Other   |            | 0.009791   |            |       |  0.28

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 2.77606 on 1 procs for 1000 steps with 2000 atoms

Performance: 31.123 ns/day, 0.771 hours/ns, 360.223 timesteps/s
73.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.6269     | 2.6269     | 2.6269     |   0.0 | 94.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0183     | 0.0183     | 0.0183     |   0.0 |  0.66
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.12096    | 0.12096    | 0.12096    |   0.0 |  4.36
Other   |            | 0.009856   |            |       |  0.36

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 3.99873 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.607 ns/day, 1.111 hours/ns, 250.079 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8509     | 3.8509     | 3.8509     |   0.0 | 96.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038092   | 0.038092   | 0.038092   |   0.0 |  0.95
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.099928   | 0.099928   | 0.099928   |   0.0 |  2.50
Other   |            | 0.009768   |            |       |  0.24

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 4.02079 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.488 ns/day, 1.117 hours/ns, 248.707 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.7926     | 3.7926     | 3.7926     |   0.0 | 94.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038203   | 0.038203   | 0.038203   |   0.0 |  0.95
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.17999    | 0.17999    | 0.17999    |   0.0 |  4.48
Other   |            | 0.009964   |            |       |  0.25

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 4.11975 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.972 ns/day, 1.144 hours/ns, 242.733 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8499     | 3.8499     | 3.8499     |   0.0 | 93.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058553   | 0.058553   | 0.058553   |   0.0 |  1.42
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16125    | 0.16125    | 0.16125    |   0.0 |  3.91
Other   |            | 0.05004    |            |       |  1.21

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 = 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 4.06325 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.264 ns/day, 1.129 hours/ns, 246.108 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8115     | 3.8115     | 3.8115     |   0.0 | 93.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038177   | 0.038177   | 0.038177   |   0.0 |  0.94
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20363    | 0.20363    | 0.20363    |   0.0 |  5.01
Other   |            | 0.009926   |            |       |  0.24

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 4.03579 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.408 ns/day, 1.121 hours/ns, 247.783 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8439     | 3.8439     | 3.8439     |   0.0 | 95.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058427   | 0.058427   | 0.058427   |   0.0 |  1.45
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.12352    | 0.12352    | 0.12352    |   0.0 |  3.06
Other   |            | 0.009945   |            |       |  0.25

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 2.75854 on 1 procs for 1000 steps with 2000 atoms

Performance: 31.321 ns/day, 0.766 hours/ns, 362.511 timesteps/s
72.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.5882     | 2.5882     | 2.5882     |   0.0 | 93.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018003   | 0.018003   | 0.018003   |   0.0 |  0.65
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14244    | 0.14244    | 0.14244    |   0.0 |  5.16
Other   |            | 0.009864   |            |       |  0.36

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 3.22114 on 1 procs for 1000 steps with 2000 atoms

Performance: 26.823 ns/day, 0.895 hours/ns, 310.449 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.0877     | 3.0877     | 3.0877     |   0.0 | 95.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018411   | 0.018411   | 0.018411   |   0.0 |  0.57
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10496    | 0.10496    | 0.10496    |   0.0 |  3.26
Other   |            | 0.01002    |            |       |  0.31

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 4.01022 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.545 ns/day, 1.114 hours/ns, 249.363 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.7393     | 3.7393     | 3.7393     |   0.0 | 93.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058083   | 0.058083   | 0.058083   |   0.0 |  1.45
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20288    | 0.20288    | 0.20288    |   0.0 |  5.06
Other   |            | 0.009941   |            |       |  0.25

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 4.08424 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.154 ns/day, 1.135 hours/ns, 244.844 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.9317     | 3.9317     | 3.9317     |   0.0 | 96.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018394   | 0.018394   | 0.018394   |   0.0 |  0.45
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1241     | 0.1241     | 0.1241     |   0.0 |  3.04
Other   |            | 0.01001    |            |       |  0.25

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 4.01155 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.538 ns/day, 1.114 hours/ns, 249.280 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.7898     | 3.7898     | 3.7898     |   0.0 | 94.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018151   | 0.018151   | 0.018151   |   0.0 |  0.45
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17352    | 0.17352    | 0.17352    |   0.0 |  4.33
Other   |            | 0.03001    |            |       |  0.75

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 4.02915 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.444 ns/day, 1.119 hours/ns, 248.191 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.7971     | 3.7971     | 3.7971     |   0.0 | 94.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038095   | 0.038095   | 0.038095   |   0.0 |  0.95
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.18412    | 0.18412    | 0.18412    |   0.0 |  4.57
Other   |            | 0.00983    |            |       |  0.24

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 3.48694 on 1 procs for 1000 steps with 2000 atoms

Performance: 24.778 ns/day, 0.969 hours/ns, 286.784 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.2759     | 3.2759     | 3.2759     |   0.0 | 93.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018307   | 0.018307   | 0.018307   |   0.0 |  0.53
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.18268    | 0.18268    | 0.18268    |   0.0 |  5.24
Other   |            | 0.01006    |            |       |  0.29

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 4.06442 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.258 ns/day, 1.129 hours/ns, 246.038 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.7922     | 3.7922     | 3.7922     |   0.0 | 93.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058388   | 0.058388   | 0.058388   |   0.0 |  1.44
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.20394    | 0.20394    | 0.20394    |   0.0 |  5.02
Other   |            | 0.009908   |            |       |  0.24

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 4.09847 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.081 ns/day, 1.138 hours/ns, 243.994 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8674     | 3.8674     | 3.8674     |   0.0 | 94.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018322   | 0.018322   | 0.018322   |   0.0 |  0.45
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16476    | 0.16476    | 0.16476    |   0.0 |  4.02
Other   |            | 0.048      |            |       |  1.17

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 4.05306 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.317 ns/day, 1.126 hours/ns, 246.727 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8203     | 3.8203     | 3.8203     |   0.0 | 94.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058384   | 0.058384   | 0.058384   |   0.0 |  1.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.16449    | 0.16449    | 0.16449    |   0.0 |  4.06
Other   |            | 0.009877   |            |       |  0.24

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 4.11286 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.007 ns/day, 1.142 hours/ns, 243.140 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8652     | 3.8652     | 3.8652     |   0.0 | 93.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058503   | 0.058503   | 0.058503   |   0.0 |  1.42
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.17905    | 0.17905    | 0.17905    |   0.0 |  4.35
Other   |            | 0.0101     |            |       |  0.25

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 4.04699 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.349 ns/day, 1.124 hours/ns, 247.097 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.7897     | 3.7897     | 3.7897     |   0.0 | 93.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01812    | 0.01812    | 0.01812    |   0.0 |  0.45
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.16916    | 0.16916    | 0.16916    |   0.0 |  4.18
Other   |            | 0.06994    |            |       |  1.73

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 4.15308 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.804 ns/day, 1.154 hours/ns, 240.785 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.9412     | 3.9412     | 3.9412     |   0.0 | 94.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058624   | 0.058624   | 0.058624   |   0.0 |  1.41
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.14319    | 0.14319    | 0.14319    |   0.0 |  3.45
Other   |            | 0.01009    |            |       |  0.24

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 3.56278 on 1 procs for 1000 steps with 2000 atoms

Performance: 24.251 ns/day, 0.990 hours/ns, 280.680 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.3898     | 3.3898     | 3.3898     |   0.0 | 95.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058383   | 0.058383   | 0.058383   |   0.0 |  1.64
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.10469    | 0.10469    | 0.10469    |   0.0 |  2.94
Other   |            | 0.009895   |            |       |  0.28

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 3.74035 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.099 ns/day, 1.039 hours/ns, 267.355 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5288     | 3.5288     | 3.5288     |   0.0 | 94.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018174   | 0.018174   | 0.018174   |   0.0 |  0.49
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.18359    | 0.18359    | 0.18359    |   0.0 |  4.91
Other   |            | 0.009736   |            |       |  0.26

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 = 252.895739009628, 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 3.59055 on 1 procs for 1000 steps with 2000 atoms

Performance: 24.063 ns/day, 0.997 hours/ns, 278.509 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.3871     | 3.3871     | 3.3871     |   0.0 | 94.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038422   | 0.038422   | 0.038422   |   0.0 |  1.07
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.13485    | 0.13485    | 0.13485    |   0.0 |  3.76
Other   |            | 0.03015    |            |       |  0.84

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 4.06489 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.255 ns/day, 1.129 hours/ns, 246.009 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8552     | 3.8552     | 3.8552     |   0.0 | 94.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035822   | 0.035822   | 0.035822   |   0.0 |  0.88
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.1639     | 0.1639     | 0.1639     |   0.0 |  4.03
Other   |            | 0.009936   |            |       |  0.24

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 4.10565 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.044 ns/day, 1.140 hours/ns, 243.567 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8927     | 3.8927     | 3.8927     |   0.0 | 94.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018196   | 0.018196   | 0.018196   |   0.0 |  0.44
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.18462    | 0.18462    | 0.18462    |   0.0 |  4.50
Other   |            | 0.01008    |            |       |  0.25

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 3.29822 on 1 procs for 1000 steps with 2000 atoms

Performance: 26.196 ns/day, 0.916 hours/ns, 303.193 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.1357     | 3.1357     | 3.1357     |   0.0 | 95.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04837    | 0.04837    | 0.04837    |   0.0 |  1.47
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1043     | 0.1043     | 0.1043     |   0.0 |  3.16
Other   |            | 0.009828   |            |       |  0.30

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 4.10252 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.060 ns/day, 1.140 hours/ns, 243.753 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.7739     | 3.7739     | 3.7739     |   0.0 | 91.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073124   | 0.073124   | 0.073124   |   0.0 |  1.78
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.24545    | 0.24545    | 0.24545    |   0.0 |  5.98
Other   |            | 0.009983   |            |       |  0.24

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 3.9421 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.917 ns/day, 1.095 hours/ns, 253.672 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.7073     | 3.7073     | 3.7073     |   0.0 | 94.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038637   | 0.038637   | 0.038637   |   0.0 |  0.98
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18597    | 0.18597    | 0.18597    |   0.0 |  4.72
Other   |            | 0.01016    |            |       |  0.26

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 = 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 4.07761 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.189 ns/day, 1.133 hours/ns, 245.242 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.86       | 3.86       | 3.86       |   0.0 | 94.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038443   | 0.038443   | 0.038443   |   0.0 |  0.94
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1692     | 0.1692     | 0.1692     |   0.0 |  4.15
Other   |            | 0.009933   |            |       |  0.24

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 3.93278 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.969 ns/day, 1.092 hours/ns, 254.273 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.6613     | 3.6613     | 3.6613     |   0.0 | 93.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017752   | 0.017752   | 0.017752   |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22402    | 0.22402    | 0.22402    |   0.0 |  5.70
Other   |            | 0.02968    |            |       |  0.75

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 2.86877 on 1 procs for 1000 steps with 2000 atoms

Performance: 30.117 ns/day, 0.797 hours/ns, 348.582 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.7158     | 2.7158     | 2.7158     |   0.0 | 94.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018201   | 0.018201   | 0.018201   |   0.0 |  0.63
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.10487    | 0.10487    | 0.10487    |   0.0 |  3.66
Other   |            | 0.02991    |            |       |  1.04

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