# 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 2.851000159978866*${_u_distance}
variable latticeconst_converted equal 2.851000159978866*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85100015997887
Lattice spacing in x,y,z = 2.851 2.851 2.851
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.51 28.51 28.51)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000327826 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_042630680993_000-files/b'library.Fe.meam' Fe ./SM_042630680993_000-files/b'Fe.meam' Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23173.5049520215    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.5049520215/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.5049520215/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.5049520215/(1*1*${_u_distance})
variable      V0_metal equal 23173.5049520215/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23173.5049520215*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23173.5049520215 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8493.9163   -8493.9163   -8579.9993   -8579.9993       333.15       333.15    23173.505    23173.505    3967.7544    3967.7544 
    1000   -8403.7286   -8403.7286   -8489.8359   -8489.8359    333.24453    333.24453    23447.443    23447.443   -2746.5652   -2746.5652 
Loop time of 120.737 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.716 ns/day, 33.538 hours/ns, 8.282 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.23     | 120.23     | 120.23     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090682   | 0.090682   | 0.090682   |   0.0 |  0.08
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.33926    | 0.33926    | 0.33926    |   0.0 |  0.28
Other   |            | 0.07256    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64000 ave 64000 max 64000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8403.7286   -8403.7286   -8489.8359   -8489.8359    333.24453    333.24453    23447.443    23447.443   -2746.5652   -2746.5652 
    2000    -8403.715    -8403.715   -8487.6913   -8487.6913    324.99667    324.99667    23387.091    23387.091    1591.3573    1591.3573 
Loop time of 120.219 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.719 ns/day, 33.394 hours/ns, 8.318 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.49     | 119.49     | 119.49     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14784    | 0.14784    | 0.14784    |   0.0 |  0.12
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.50822    | 0.50822    | 0.50822    |   0.0 |  0.42
Other   |            | 0.07245    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64222 ave 64222 max 64222 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128444 ave 128444 max 128444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128444
Ave neighs/atom = 64.222
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) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -8403.715    -8403.715   -8487.6913   -8487.6913    324.99667    324.99667    23387.091    23387.091    1591.3573    1591.3573 
    3000   -8404.8274   -8404.8274   -8491.7737   -8491.7737     336.4914     336.4914    23411.793    23411.793   -405.02859   -405.02859 
Loop time of 118.226 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.731 ns/day, 32.841 hours/ns, 8.458 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.67     | 117.67     | 117.67     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086771   | 0.086771   | 0.086771   |   0.0 |  0.07
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.39658    | 0.39658    | 0.39658    |   0.0 |  0.34
Other   |            | 0.07208    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4113 ave 4113 max 4113 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64240 ave 64240 max 64240 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128480 ave 128480 max 128480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128480
Ave neighs/atom = 64.24
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) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8404.8274   -8404.8274   -8491.7737   -8491.7737     336.4914     336.4914    23411.793    23411.793   -405.02859   -405.02859 
    4000   -8403.0026   -8403.0026   -8489.3718   -8489.3718    334.25761    334.25761    23421.335    23421.335   -661.63255   -661.63255 
Loop time of 117.394 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.736 ns/day, 32.609 hours/ns, 8.518 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.85     | 116.85     | 116.85     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086437   | 0.086437   | 0.086437   |   0.0 |  0.07
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.44732    | 0.44732    | 0.44732    |   0.0 |  0.38
Other   |            | 0.01221    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4115 ave 4115 max 4115 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64170 ave 64170 max 64170 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128340 ave 128340 max 128340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128340
Ave neighs/atom = 64.17
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) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8403.0026   -8403.0026   -8489.3718   -8489.3718    334.25761    334.25761    23421.335    23421.335   -661.63255   -661.63255 
    5000   -8405.7533   -8405.7533   -8490.7394   -8490.7394    328.90509    328.90509     23388.57     23388.57    1313.6965    1313.6965 
Loop time of 117.191 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.737 ns/day, 32.553 hours/ns, 8.533 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.8      | 116.8      | 116.8      |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056489   | 0.056489   | 0.056489   |   0.0 |  0.05
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28961    | 0.28961    | 0.28961    |   0.0 |  0.25
Other   |            | 0.0423     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64206 ave 64206 max 64206 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128412 ave 128412 max 128412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128412
Ave neighs/atom = 64.206
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 = 331.028943266193, Press = -621.65792756822
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8405.7533   -8405.7533   -8490.7394   -8490.7394    328.90509    328.90509     23388.57     23388.57    1313.6965    1313.6965 
    6000   -8403.8841   -8403.8841   -8490.3271   -8490.3271    334.54364    334.54364    23428.241    23428.241   -1415.2532   -1415.2532 
Loop time of 116.191 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.744 ns/day, 32.275 hours/ns, 8.607 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.67     | 115.67     | 115.67     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17635    | 0.17635    | 0.17635    |   0.0 |  0.15
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.27021    | 0.27021    | 0.27021    |   0.0 |  0.23
Other   |            | 0.0718     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64215 ave 64215 max 64215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128430 ave 128430 max 128430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128430
Ave neighs/atom = 64.215
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 = 332.117015783011, Press = -41.3605264929262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8403.8841   -8403.8841   -8490.3271   -8490.3271    334.54364    334.54364    23428.241    23428.241   -1415.2532   -1415.2532 
    7000   -8401.4557   -8401.4557   -8489.3681   -8489.3681    340.23024    340.23024    23395.857    23395.857    1149.9034    1149.9034 
Loop time of 115.616 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.747 ns/day, 32.116 hours/ns, 8.649 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.07     | 115.07     | 115.07     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11624    | 0.11624    | 0.11624    |   0.0 |  0.10
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.33005    | 0.33005    | 0.33005    |   0.0 |  0.29
Other   |            | 0.1019     |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64220 ave 64220 max 64220 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128440 ave 128440 max 128440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128440
Ave neighs/atom = 64.22
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 = 333.795978057245, Press = -13.7746149470571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8401.4557   -8401.4557   -8489.3681   -8489.3681    340.23024    340.23024    23395.857    23395.857    1149.9034    1149.9034 
    8000   -8404.0355   -8404.0355   -8489.7076   -8489.7076    331.55961    331.55961     23423.18     23423.18   -979.15101   -979.15101 
Loop time of 110.849 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.779 ns/day, 30.791 hours/ns, 9.021 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.52     | 110.52     | 110.52     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055936   | 0.055936   | 0.055936   |   0.0 |  0.05
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.23627    | 0.23627    | 0.23627    |   0.0 |  0.21
Other   |            | 0.03183    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64196 ave 64196 max 64196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128392 ave 128392 max 128392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128392
Ave neighs/atom = 64.196
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 = 333.428637529168, Press = -18.9999742723953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8404.0355   -8404.0355   -8489.7076   -8489.7076    331.55961    331.55961     23423.18     23423.18   -979.15101   -979.15101 
    9000   -8407.1706   -8407.1706   -8492.8001   -8492.8001    331.39503    331.39503    23383.045    23383.045    1370.7316    1370.7316 
Loop time of 107.997 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.800 ns/day, 29.999 hours/ns, 9.260 timesteps/s
26.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.7      | 107.7      | 107.7      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026184   | 0.026184   | 0.026184   |   0.0 |  0.02
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.26005    | 0.26005    | 0.26005    |   0.0 |  0.24
Other   |            | 0.01172    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64200 ave 64200 max 64200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128400 ave 128400 max 128400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128400
Ave neighs/atom = 64.2
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 = 333.80409282371, Press = -1.52042495073435
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8407.1706   -8407.1706   -8492.8001   -8492.8001    331.39503    331.39503    23383.045    23383.045    1370.7316    1370.7316 
   10000   -8402.4757   -8402.4757   -8488.7505   -8488.7505     333.8925     333.8925    23432.302    23432.302   -1385.9349   -1385.9349 
Loop time of 107.418 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.804 ns/day, 29.838 hours/ns, 9.309 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.99     | 106.99     | 106.99     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076342   | 0.076342   | 0.076342   |   0.0 |  0.07
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.29032    | 0.29032    | 0.29032    |   0.0 |  0.27
Other   |            | 0.06412    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64222 ave 64222 max 64222 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128444 ave 128444 max 128444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128444
Ave neighs/atom = 64.222
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 = 333.072006481114, Press = -30.2203698071518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8402.4757   -8402.4757   -8488.7505   -8488.7505     333.8925     333.8925    23432.302    23432.302   -1385.9349   -1385.9349 
   11000   -8401.7564   -8401.7564   -8487.9119   -8487.9119    333.43051    333.43051    23419.448    23419.448   -484.23123   -484.23123 
Loop time of 110.352 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.783 ns/day, 30.653 hours/ns, 9.062 timesteps/s
26.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.75     | 109.75     | 109.75     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19618    | 0.19618    | 0.19618    |   0.0 |  0.18
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.34483    | 0.34483    | 0.34483    |   0.0 |  0.31
Other   |            | 0.06188    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4118 ave 4118 max 4118 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64191 ave 64191 max 64191 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128382 ave 128382 max 128382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128382
Ave neighs/atom = 64.191
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 = 333.175531926788, Press = 9.08515778864162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8401.7564   -8401.7564   -8487.9119   -8487.9119    333.43051    333.43051    23419.448    23419.448   -484.23123   -484.23123 
   12000   -8405.9221   -8405.9221   -8490.3878   -8490.3878     326.8912     326.8912    23390.272    23390.272    1080.0739    1080.0739 
Loop time of 103.916 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.831 ns/day, 28.866 hours/ns, 9.623 timesteps/s
27.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.43     | 103.43     | 103.43     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056131   | 0.056131   | 0.056131   |   0.0 |  0.05
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.31012    | 0.31012    | 0.31012    |   0.0 |  0.30
Other   |            | 0.1219     |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64224 ave 64224 max 64224 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128448 ave 128448 max 128448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128448
Ave neighs/atom = 64.224
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 = 333.216439131122, Press = -11.3451518409859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8405.9221   -8405.9221   -8490.3878   -8490.3878     326.8912     326.8912    23390.272    23390.272    1080.0739    1080.0739 
   13000   -8402.0918   -8402.0918   -8490.0192   -8490.0192    340.28834    340.28834    23427.503    23427.503   -1189.5645   -1189.5645 
Loop time of 97.9426 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.882 ns/day, 27.206 hours/ns, 10.210 timesteps/s
29.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.513     | 97.513     | 97.513     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12583    | 0.12583    | 0.12583    |   0.0 |  0.13
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.29211    | 0.29211    | 0.29211    |   0.0 |  0.30
Other   |            | 0.01197    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64216 ave 64216 max 64216 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128432 ave 128432 max 128432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128432
Ave neighs/atom = 64.216
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 = 333.579984165195, Press = -3.85129775077504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8402.0918   -8402.0918   -8490.0192   -8490.0192    340.28834    340.28834    23427.503    23427.503   -1189.5645   -1189.5645 
   14000   -8404.0582   -8404.0582   -8490.4275   -8490.4275    334.25813    334.25813    23383.054    23383.054    1681.8105    1681.8105 
Loop time of 98.4206 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.878 ns/day, 27.339 hours/ns, 10.160 timesteps/s
29.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.862     | 97.862     | 97.862     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14629    | 0.14629    | 0.14629    |   0.0 |  0.15
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.40042    | 0.40042    | 0.40042    |   0.0 |  0.41
Other   |            | 0.01172    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4117 ave 4117 max 4117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64190 ave 64190 max 64190 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128380 ave 128380 max 128380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128380
Ave neighs/atom = 64.19
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 = 333.653517246422, Press = -3.64175781967905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8404.0582   -8404.0582   -8490.4275   -8490.4275    334.25813    334.25813    23383.054    23383.054    1681.8105    1681.8105 
   15000   -8405.4964   -8405.4964   -8490.4902   -8490.4902    328.93462    328.93462    23434.055    23434.055   -1998.8494   -1998.8494 
Loop time of 93.2494 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.927 ns/day, 25.903 hours/ns, 10.724 timesteps/s
31.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.901     | 92.901     | 92.901     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046022   | 0.046022   | 0.046022   |   0.0 |  0.05
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23073    | 0.23073    | 0.23073    |   0.0 |  0.25
Other   |            | 0.07192    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64217 ave 64217 max 64217 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128434 ave 128434 max 128434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128434
Ave neighs/atom = 64.217
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 = 333.90441279145, Press = -6.83304078539854
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8405.4964   -8405.4964   -8490.4902   -8490.4902    328.93462    328.93462    23434.055    23434.055   -1998.8494   -1998.8494 
   16000   -8402.7384   -8402.7384    -8488.717    -8488.717    332.74585    332.74585    23375.598    23375.598    2427.7602    2427.7602 
Loop time of 82.8929 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.042 ns/day, 23.026 hours/ns, 12.064 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.625     | 82.625     | 82.625     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04594    | 0.04594    | 0.04594    |   0.0 |  0.06
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.20998    | 0.20998    | 0.20998    |   0.0 |  0.25
Other   |            | 0.0117     |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64194 ave 64194 max 64194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128388 ave 128388 max 128388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128388
Ave neighs/atom = 64.194
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 = 333.876804820989, Press = 2.78227667664146
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8402.7384   -8402.7384    -8488.717    -8488.717    332.74585    332.74585    23375.598    23375.598    2427.7602    2427.7602 
   17000    -8405.644    -8405.644   -8492.7642   -8492.7642    337.16405    337.16405    23424.744    23424.744   -1458.3737   -1458.3737 
Loop time of 82.4574 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.048 ns/day, 22.905 hours/ns, 12.127 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.108     | 82.108     | 82.108     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086271   | 0.086271   | 0.086271   |   0.0 |  0.10
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25099    | 0.25099    | 0.25099    |   0.0 |  0.30
Other   |            | 0.01186    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64227 ave 64227 max 64227 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128454 ave 128454 max 128454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128454
Ave neighs/atom = 64.227
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 = 334.055712246449, Press = -11.5443931144321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -8405.644    -8405.644   -8492.7642   -8492.7642    337.16405    337.16405    23424.744    23424.744   -1458.3737   -1458.3737 
   18000   -8400.7958   -8400.7958   -8491.7237   -8491.7237     351.9003     351.9003    23415.726    23415.726   -559.95016   -559.95016 
Loop time of 81.2667 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.063 ns/day, 22.574 hours/ns, 12.305 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.932     | 80.932     | 80.932     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092356   | 0.092356   | 0.092356   |   0.0 |  0.11
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.23021    | 0.23021    | 0.23021    |   0.0 |  0.28
Other   |            | 0.01188    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64180 ave 64180 max 64180 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128360 ave 128360 max 128360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128360
Ave neighs/atom = 64.18
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 = 334.104966214493, Press = 2.32497076438608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8400.7958   -8400.7958   -8491.7237   -8491.7237     351.9003     351.9003    23415.726    23415.726   -559.95016   -559.95016 
   19000   -8403.8345   -8403.8345   -8490.7334   -8490.7334    336.30767    336.30767    23409.547    23409.547   -164.56437   -164.56437 
Loop time of 77.9038 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.109 ns/day, 21.640 hours/ns, 12.836 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    | 77.617     | 77.617     | 77.617     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045559   | 0.045559   | 0.045559   |   0.0 |  0.06
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2097     | 0.2097     | 0.2097     |   0.0 |  0.27
Other   |            | 0.03191    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64181 ave 64181 max 64181 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128362 ave 128362 max 128362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128362
Ave neighs/atom = 64.181
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 = 333.985483218895, Press = -3.07207531671954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8403.8345   -8403.8345   -8490.7334   -8490.7334    336.30767    336.30767    23409.547    23409.547   -164.56437   -164.56437 
   20000   -8404.1546   -8404.1546   -8489.9358   -8489.9358    331.98206    331.98206     23410.77     23410.77   -138.71626   -138.71626 
Loop time of 74.8148 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.155 ns/day, 20.782 hours/ns, 13.366 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.426     | 74.426     | 74.426     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10601    | 0.10601    | 0.10601    |   0.0 |  0.14
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.25094    | 0.25094    | 0.25094    |   0.0 |  0.34
Other   |            | 0.03179    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64202 ave 64202 max 64202 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128404 ave 128404 max 128404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128404
Ave neighs/atom = 64.202
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 = 334.046803454069, Press = -2.04841872691856
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8404.1546   -8404.1546   -8489.9358   -8489.9358    331.98206    331.98206     23410.77     23410.77   -138.71626   -138.71626 
   21000   -8403.8273   -8403.8273   -8488.8133   -8488.8133    328.90467    328.90467    23390.525    23390.525    1360.9493    1360.9493 
Loop time of 73.2903 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.179 ns/day, 20.358 hours/ns, 13.644 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.021     | 73.021     | 73.021     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066067   | 0.066067   | 0.066067   |   0.0 |  0.09
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.19155    | 0.19155    | 0.19155    |   0.0 |  0.26
Other   |            | 0.01201    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64221 ave 64221 max 64221 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128442 ave 128442 max 128442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128442
Ave neighs/atom = 64.221
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 = 333.988740131747, Press = -4.05978533850844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8403.8273   -8403.8273   -8488.8133   -8488.8133    328.90467    328.90467    23390.525    23390.525    1360.9493    1360.9493 
   22000      -8404.9      -8404.9   -8490.1237   -8490.1237    329.82462    329.82462    23444.384    23444.384   -2451.4482   -2451.4482 
Loop time of 71.8134 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.203 ns/day, 19.948 hours/ns, 13.925 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.546     | 71.546     | 71.546     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045704   | 0.045704   | 0.045704   |   0.0 |  0.06
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19016    | 0.19016    | 0.19016    |   0.0 |  0.26
Other   |            | 0.0317     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64236 ave 64236 max 64236 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128472 ave 128472 max 128472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128472
Ave neighs/atom = 64.236
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 = 334.079729046569, Press = -3.25016535645347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000      -8404.9      -8404.9   -8490.1237   -8490.1237    329.82462    329.82462    23444.384    23444.384   -2451.4482   -2451.4482 
   23000   -8402.3102   -8402.3102   -8489.0479   -8489.0479    335.68374    335.68374    23366.235    23366.235    3128.0304    3128.0304 
Loop time of 71.3659 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.211 ns/day, 19.824 hours/ns, 14.012 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.058     | 71.058     | 71.058     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045987   | 0.045987   | 0.045987   |   0.0 |  0.06
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.23045    | 0.23045    | 0.23045    |   0.0 |  0.32
Other   |            | 0.03184    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64172 ave 64172 max 64172 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128344 ave 128344 max 128344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128344
Ave neighs/atom = 64.172
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 = 333.923717741233, Press = 0.474376787923886
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8402.3102   -8402.3102   -8489.0479   -8489.0479    335.68374    335.68374    23366.235    23366.235    3128.0304    3128.0304 
   24000   -8403.2842   -8403.2842   -8488.8261   -8488.8261    331.05602    331.05602    23430.547    23430.547   -1418.9883   -1418.9883 
Loop time of 72.6771 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.189 ns/day, 20.188 hours/ns, 13.759 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.348     | 72.348     | 72.348     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065763   | 0.065763   | 0.065763   |   0.0 |  0.09
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23134    | 0.23134    | 0.23134    |   0.0 |  0.32
Other   |            | 0.03187    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64235 ave 64235 max 64235 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128470 ave 128470 max 128470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128470
Ave neighs/atom = 64.235
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 = 333.844997030951, Press = -5.45575589212268
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8403.2842   -8403.2842   -8488.8261   -8488.8261    331.05602    331.05602    23430.547    23430.547   -1418.9883   -1418.9883 
   25000   -8402.2943   -8402.2943   -8490.7983   -8490.7983    342.51959    342.51959    23403.384    23403.384    254.61724    254.61724 
Loop time of 71.9804 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.200 ns/day, 19.995 hours/ns, 13.893 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    | 71.582     | 71.582     | 71.582     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1161     | 0.1161     | 0.1161     |   0.0 |  0.16
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.23014    | 0.23014    | 0.23014    |   0.0 |  0.32
Other   |            | 0.05179    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64200 ave 64200 max 64200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128400 ave 128400 max 128400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128400
Ave neighs/atom = 64.2
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 = 333.809940516757, Press = -0.762965987998425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8402.2943   -8402.2943   -8490.7983   -8490.7983    342.51959    342.51959    23403.384    23403.384    254.61724    254.61724 
   26000   -8406.3295   -8406.3295   -8491.0349   -8491.0349    327.81887    327.81887    23409.388    23409.388   -290.29496   -290.29496 
Loop time of 73.0862 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.182 ns/day, 20.302 hours/ns, 13.682 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    | 72.638     | 72.638     | 72.638     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1062     | 0.1062     | 0.1062     |   0.0 |  0.15
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29001    | 0.29001    | 0.29001    |   0.0 |  0.40
Other   |            | 0.05209    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64179 ave 64179 max 64179 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128358 ave 128358 max 128358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128358
Ave neighs/atom = 64.179
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 = 333.716287501342, Press = -2.53508631950233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8406.3295   -8406.3295   -8491.0349   -8491.0349    327.81887    327.81887    23409.388    23409.388   -290.29496   -290.29496 
   27000   -8402.5473   -8402.5473   -8488.7607   -8488.7607    333.65471    333.65471    23413.084    23413.084   -5.6994704   -5.6994704 
Loop time of 72.579 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.190 ns/day, 20.161 hours/ns, 13.778 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.284     | 72.284     | 72.284     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045655   | 0.045655   | 0.045655   |   0.0 |  0.06
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.21795    | 0.21795    | 0.21795    |   0.0 |  0.30
Other   |            | 0.03182    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4115 ave 4115 max 4115 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64193 ave 64193 max 64193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128386 ave 128386 max 128386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128386
Ave neighs/atom = 64.193
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 = 333.766320991057, Press = -2.29850988604188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8402.5473   -8402.5473   -8488.7607   -8488.7607    333.65471    333.65471    23413.084    23413.084   -5.6994704   -5.6994704 
   28000   -8401.4267   -8401.4267   -8488.1475   -8488.1475    335.61853    335.61853    23406.155    23406.155    382.62955    382.62955 
Loop time of 63.7998 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.354 ns/day, 17.722 hours/ns, 15.674 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.57      | 63.57      | 63.57      |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025469   | 0.025469   | 0.025469   |   0.0 |  0.04
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.17309    | 0.17309    | 0.17309    |   0.0 |  0.27
Other   |            | 0.03169    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64213 ave 64213 max 64213 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128426 ave 128426 max 128426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128426
Ave neighs/atom = 64.213
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 = 333.744189338623, Press = -1.87719018388999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8401.4267   -8401.4267   -8488.1475   -8488.1475    335.61853    335.61853    23406.155    23406.155    382.62955    382.62955 
   29000   -8404.7311   -8404.7311   -8491.5835   -8491.5835    336.12773    336.12773    23406.218    23406.218   -146.04462   -146.04462 
Loop time of 59.0088 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.464 ns/day, 16.391 hours/ns, 16.947 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.693     | 58.693     | 58.693     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065632   | 0.065632   | 0.065632   |   0.0 |  0.11
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23798    | 0.23798    | 0.23798    |   0.0 |  0.40
Other   |            | 0.01183    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64227 ave 64227 max 64227 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128454 ave 128454 max 128454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128454
Ave neighs/atom = 64.227
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 = 333.764316707432, Press = -2.34340973454519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8404.7311   -8404.7311   -8491.5835   -8491.5835    336.12773    336.12773    23406.218    23406.218   -146.04462   -146.04462 
   30000    -8410.411    -8410.411   -8494.0548   -8494.0548    323.71025    323.71025    23402.921    23402.921   -184.69444   -184.69444 
Loop time of 60.2495 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.434 ns/day, 16.736 hours/ns, 16.598 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.013     | 60.013     | 60.013     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035494   | 0.035494   | 0.035494   |   0.0 |  0.06
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.14993    | 0.14993    | 0.14993    |   0.0 |  0.25
Other   |            | 0.05158    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64183 ave 64183 max 64183 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128366 ave 128366 max 128366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128366
Ave neighs/atom = 64.183
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 = 333.625962358189, Press = -2.55155895657622
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -8410.411    -8410.411   -8494.0548   -8494.0548    323.71025    323.71025    23402.921    23402.921   -184.69444   -184.69444 
   31000   -8402.9921   -8402.9921   -8489.0738   -8489.0738    333.14492    333.14492    23409.428    23409.428    87.260121    87.260121 
Loop time of 61.0562 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.415 ns/day, 16.960 hours/ns, 16.378 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.768     | 60.768     | 60.768     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045751   | 0.045751   | 0.045751   |   0.0 |  0.07
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.21039    | 0.21039    | 0.21039    |   0.0 |  0.34
Other   |            | 0.03225    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64186 ave 64186 max 64186 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128372 ave 128372 max 128372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128372
Ave neighs/atom = 64.186
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 = 333.546324450338, Press = -1.00867288226314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8402.9921   -8402.9921   -8489.0738   -8489.0738    333.14492    333.14492    23409.428    23409.428    87.260121    87.260121 
   32000   -8408.4409   -8408.4409   -8493.2345   -8493.2345    328.15969    328.15969    23385.423    23385.423    990.75838    990.75838 
Loop time of 57.2356 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.510 ns/day, 15.899 hours/ns, 17.472 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    | 57.008     | 57.008     | 57.008     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025788   | 0.025788   | 0.025788   |   0.0 |  0.05
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16984    | 0.16984    | 0.16984    |   0.0 |  0.30
Other   |            | 0.03186    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64193 ave 64193 max 64193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128386 ave 128386 max 128386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128386
Ave neighs/atom = 64.193
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 = 333.452804003263, Press = -3.09815905547074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8408.4409   -8408.4409   -8493.2345   -8493.2345    328.15969    328.15969    23385.423    23385.423    990.75838    990.75838 
   33000   -8403.6019   -8403.6019   -8490.4114   -8490.4114      335.962      335.962    23443.664    23443.664   -2387.3451   -2387.3451 
Loop time of 57.4324 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.504 ns/day, 15.953 hours/ns, 17.412 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    | 57.163     | 57.163     | 57.163     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027272   | 0.027272   | 0.027272   |   0.0 |  0.05
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21044    | 0.21044    | 0.21044    |   0.0 |  0.37
Other   |            | 0.03185    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4117 ave 4117 max 4117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64190 ave 64190 max 64190 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128380 ave 128380 max 128380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128380
Ave neighs/atom = 64.19
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 = 333.385878124054, Press = -1.78980300593689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8403.6019   -8403.6019   -8490.4114   -8490.4114      335.962      335.962    23443.664    23443.664   -2387.3451   -2387.3451 
   34000   -8406.5644   -8406.5644   -8493.8321   -8493.8321    337.73522    337.73522    23369.847    23369.847     2285.282     2285.282 
Loop time of 55.3989 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.560 ns/day, 15.389 hours/ns, 18.051 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.111     | 55.111     | 55.111     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085598   | 0.085598   | 0.085598   |   0.0 |  0.15
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.19073    | 0.19073    | 0.19073    |   0.0 |  0.34
Other   |            | 0.01166    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64181 ave 64181 max 64181 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128362 ave 128362 max 128362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128362
Ave neighs/atom = 64.181
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 = 333.372771165581, Press = -1.01709609311364
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8406.5644   -8406.5644   -8493.8321   -8493.8321    337.73522    337.73522    23369.847    23369.847     2285.282     2285.282 
   35000   -8404.2948   -8404.2948   -8488.7013   -8488.7013    326.66183    326.66183    23438.773    23438.773   -1867.2205   -1867.2205 
Loop time of 56.3067 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.534 ns/day, 15.641 hours/ns, 17.760 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.067     | 56.067     | 56.067     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045542   | 0.045542   | 0.045542   |   0.0 |  0.08
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18222    | 0.18222    | 0.18222    |   0.0 |  0.32
Other   |            | 0.01164    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64228 ave 64228 max 64228 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128456 ave 128456 max 128456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128456
Ave neighs/atom = 64.228
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 = 333.379908517888, Press = -4.01058847769246
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8404.2948   -8404.2948   -8488.7013   -8488.7013    326.66183    326.66183    23438.773    23438.773   -1867.2205   -1867.2205 
   36000   -8402.5073   -8402.5073   -8487.6739   -8487.6739    329.60357    329.60357    23391.906    23391.906    1508.8665    1508.8665 
Loop time of 53.0366 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.629 ns/day, 14.732 hours/ns, 18.855 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.869     | 52.869     | 52.869     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045781   | 0.045781   | 0.045781   |   0.0 |  0.09
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.10995    | 0.10995    | 0.10995    |   0.0 |  0.21
Other   |            | 0.01231    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64196 ave 64196 max 64196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128392 ave 128392 max 128392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128392
Ave neighs/atom = 64.196
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 = 333.381787246047, Press = 1.83880391891317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8402.5073   -8402.5073   -8487.6739   -8487.6739    329.60357    329.60357    23391.906    23391.906    1508.8665    1508.8665 
   37000   -8406.2291   -8406.2291   -8491.5677   -8491.5677    330.26903    330.26903    23399.306    23399.306    396.94071    396.94071 
Loop time of 49.2813 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.753 ns/day, 13.689 hours/ns, 20.292 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.074     | 49.074     | 49.074     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085667   | 0.085667   | 0.085667   |   0.0 |  0.17
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.089956   | 0.089956   | 0.089956   |   0.0 |  0.18
Other   |            | 0.03164    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64222 ave 64222 max 64222 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128444 ave 128444 max 128444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128444
Ave neighs/atom = 64.222
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 = 333.409281637095, Press = -5.63042795547891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8406.2291   -8406.2291   -8491.5677   -8491.5677    330.26903    330.26903    23399.306    23399.306    396.94071    396.94071 
   38000   -8401.9338   -8401.9338   -8489.0081   -8489.0081     336.9866     336.9866    23428.277    23428.277    -1101.802    -1101.802 
Loop time of 49.3521 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.751 ns/day, 13.709 hours/ns, 20.263 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.165     | 49.165     | 49.165     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045068   | 0.045068   | 0.045068   |   0.0 |  0.09
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13013    | 0.13013    | 0.13013    |   0.0 |  0.26
Other   |            | 0.01146    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    64219 ave 64219 max 64219 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  128438 ave 128438 max 128438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128438
Ave neighs/atom = 64.219
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
23408.4239036803

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0