# 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 3.975674146413804*${_u_distance}
variable latticeconst_converted equal 3.975674146413804*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.9756741464138
Lattice spacing in x,y,z = 3.97567 3.97567 3.97567
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.7567 39.7567 39.7567)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000479937 secs

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000
pair_coeff    * * Pt
mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 62839.4455989402    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 62839.4455989402/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 62839.4455989402/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 62839.4455989402/(1*1*${_u_distance})
variable      V0_metal equal 62839.4455989402/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 62839.4455989402*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 62839.4455989402 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.75
  ghost atom cutoff = 7.75
  binsize = 3.875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -21862.312   -21862.312   -22024.183   -22024.183       313.15       313.15    62839.446    62839.446    2751.3899    2751.3899 
    1000   -21692.083   -21692.083   -21853.478   -21853.478    312.22976    312.22976    63261.413    63261.413    4943.9801    4943.9801 
Loop time of 25.6209 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.372 ns/day, 7.117 hours/ns, 39.031 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.101     | 25.101     | 25.101     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16042    | 0.16042    | 0.16042    |   0.0 |  0.63
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.31936    | 0.31936    | 0.31936    |   0.0 |  1.25
Other   |            | 0.04021    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -21692.083   -21692.083   -21853.478   -21853.478    312.22976    312.22976    63261.413    63261.413    4943.9801    4943.9801 
    2000   -21709.589   -21709.589   -21869.828   -21869.828    309.99379    309.99379    63388.295    63388.295   -1019.5713   -1019.5713 
Loop time of 27.6729 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.122 ns/day, 7.687 hours/ns, 36.136 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    | 27.112     | 27.112     | 27.112     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12068    | 0.12068    | 0.12068    |   0.0 |  0.44
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.40003    | 0.40003    | 0.40003    |   0.0 |  1.45
Other   |            | 0.03985    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 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:  535984 ave 535984 max 535984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535984
Ave neighs/atom = 133.996
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -21709.589   -21709.589   -21869.828   -21869.828    309.99379    309.99379    63388.295    63388.295   -1019.5713   -1019.5713 
    3000   -21696.095   -21696.095   -21860.258   -21860.258    317.58452    317.58452    63403.498    63403.498   -304.89717   -304.89717 
Loop time of 29.2422 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.955 ns/day, 8.123 hours/ns, 34.197 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.549     | 28.549     | 28.549     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059763   | 0.059763   | 0.059763   |   0.0 |  0.20
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.57296    | 0.57296    | 0.57296    |   0.0 |  1.96
Other   |            | 0.06015    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  536002 ave 536002 max 536002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536002
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -21696.095   -21696.095   -21860.258   -21860.258    317.58452    317.58452    63403.498    63403.498   -304.89717   -304.89717 
    4000   -21703.234   -21703.234   -21868.512   -21868.512    319.74204    319.74204     63388.63     63388.63   -491.70135   -491.70135 
Loop time of 28.3017 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.053 ns/day, 7.862 hours/ns, 35.334 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.858     | 27.858     | 27.858     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080283   | 0.080283   | 0.080283   |   0.0 |  0.28
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.34316    | 0.34316    | 0.34316    |   0.0 |  1.21
Other   |            | 0.02008    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  535854 ave 535854 max 535854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535854
Ave neighs/atom = 133.964
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -21703.234   -21703.234   -21868.512   -21868.512    319.74204    319.74204     63388.63     63388.63   -491.70135   -491.70135 
    5000   -21698.289   -21698.289   -21861.809   -21861.809    316.34153    316.34153    63389.173    63389.173   -79.006311   -79.006311 
Loop time of 28.4176 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.040 ns/day, 7.894 hours/ns, 35.189 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.838     | 27.838     | 27.838     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099941   | 0.099941   | 0.099941   |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43968    | 0.43968    | 0.43968    |   0.0 |  1.55
Other   |            | 0.03998    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535824 ave 535824 max 535824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535824
Ave neighs/atom = 133.956
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 = 321.004648484543, Press = -17.660884775842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -21698.289   -21698.289   -21861.809   -21861.809    316.34153    316.34153    63389.173    63389.173   -79.006311   -79.006311 
    6000   -21705.606   -21705.606   -21864.994   -21864.994    308.34648    308.34648    63426.905    63426.905   -1924.9879   -1924.9879 
Loop time of 28.4852 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.033 ns/day, 7.913 hours/ns, 35.106 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.855     | 27.855     | 27.855     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1201     | 0.1201     | 0.1201     |   0.0 |  0.42
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43652    | 0.43652    | 0.43652    |   0.0 |  1.53
Other   |            | 0.07361    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  535834 ave 535834 max 535834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535834
Ave neighs/atom = 133.958
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 = 314.175362114595, Press = 20.7508389110141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -21705.606   -21705.606   -21864.994   -21864.994    308.34648    308.34648    63426.905    63426.905   -1924.9879   -1924.9879 
    7000   -21702.081   -21702.081    -21864.64    -21864.64       314.48       314.48    63350.509    63350.509    1002.7595    1002.7595 
Loop time of 29.0436 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.975 ns/day, 8.068 hours/ns, 34.431 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.37      | 28.37      | 28.37      |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11994    | 0.11994    | 0.11994    |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.45378    | 0.45378    | 0.45378    |   0.0 |  1.56
Other   |            | 0.1002     |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  535782 ave 535782 max 535782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535782
Ave neighs/atom = 133.946
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 = 313.32706093794, Press = 7.50095598338261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -21702.081   -21702.081    -21864.64    -21864.64       314.48       314.48    63350.509    63350.509    1002.7595    1002.7595 
    8000    -21707.52    -21707.52   -21867.183   -21867.183    308.87865    308.87865     63326.36     63326.36    1588.7737    1588.7737 
Loop time of 29.3114 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.948 ns/day, 8.142 hours/ns, 34.116 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.597     | 28.597     | 28.597     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079891   | 0.079891   | 0.079891   |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.51415    | 0.51415    | 0.51415    |   0.0 |  1.75
Other   |            | 0.1201     |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  535950 ave 535950 max 535950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535950
Ave neighs/atom = 133.988
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 = 313.450502607671, Press = 14.7402920677711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -21707.52    -21707.52   -21867.183   -21867.183    308.87865    308.87865     63326.36     63326.36    1588.7737    1588.7737 
    9000   -21699.971   -21699.971   -21865.341   -21865.341    319.91901    319.91901    63386.513    63386.513   -460.12211   -460.12211 
Loop time of 28.3738 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.045 ns/day, 7.882 hours/ns, 35.244 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.84      | 27.84      | 27.84      |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059692   | 0.059692   | 0.059692   |   0.0 |  0.21
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41363    | 0.41363    | 0.41363    |   0.0 |  1.46
Other   |            | 0.06027    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  535884 ave 535884 max 535884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535884
Ave neighs/atom = 133.971
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 = 313.151797582056, Press = -0.240481608638213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -21699.971   -21699.971   -21865.341   -21865.341    319.91901    319.91901    63386.513    63386.513   -460.12211   -460.12211 
   10000    -21706.91    -21706.91   -21863.938   -21863.938    303.78086    303.78086    63374.664    63374.664    -149.8311    -149.8311 
Loop time of 26.9787 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.203 ns/day, 7.494 hours/ns, 37.066 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.434     | 26.434     | 26.434     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040112   | 0.040112   | 0.040112   |   0.0 |  0.15
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.46425    | 0.46425    | 0.46425    |   0.0 |  1.72
Other   |            | 0.03986    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535722 ave 535722 max 535722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535722
Ave neighs/atom = 133.93
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 = 313.187323912336, Press = 3.49445567930552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -21706.91    -21706.91   -21863.938   -21863.938    303.78086    303.78086    63374.664    63374.664    -149.8311    -149.8311 
   11000   -21700.315   -21700.315   -21865.011   -21865.011    318.61542    318.61542     63359.03     63359.03    723.99561    723.99561 
Loop time of 26.5988 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.248 ns/day, 7.389 hours/ns, 37.596 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.032     | 26.032     | 26.032     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10007    | 0.10007    | 0.10007    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40647    | 0.40647    | 0.40647    |   0.0 |  1.53
Other   |            | 0.05997    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535778 ave 535778 max 535778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535778
Ave neighs/atom = 133.945
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 = 313.02483455519, Press = 1.05530419880719
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -21700.315   -21700.315   -21865.011   -21865.011    318.61542    318.61542     63359.03     63359.03    723.99561    723.99561 
   12000   -21703.335   -21703.335   -21865.253   -21865.253    313.24236    313.24236    63300.283    63300.283    2725.9266    2725.9266 
Loop time of 25.0743 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.446 ns/day, 6.965 hours/ns, 39.882 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.681     | 24.681     | 24.681     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1097     | 0.1097     | 0.1097     |   0.0 |  0.44
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26366    | 0.26366    | 0.26366    |   0.0 |  1.05
Other   |            | 0.01987    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  535818 ave 535818 max 535818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535818
Ave neighs/atom = 133.954
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.797945998255, Press = 8.5092932262989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -21703.335   -21703.335   -21865.253   -21865.253    313.24236    313.24236    63300.283    63300.283    2725.9266    2725.9266 
   13000   -21699.319   -21699.319   -21867.258   -21867.258    324.88941    324.88941    63342.938    63342.938    1262.2052    1262.2052 
Loop time of 24.6879 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.500 ns/day, 6.858 hours/ns, 40.506 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.964     | 23.964     | 23.964     |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11965    | 0.11965    | 0.11965    |   0.0 |  0.48
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.4946     | 0.4946     | 0.4946     |   0.0 |  2.00
Other   |            | 0.11       |            |       |  0.45

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  535964 ave 535964 max 535964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535964
Ave neighs/atom = 133.991
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.93382942739, Press = 2.82156014972188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -21699.319   -21699.319   -21867.258   -21867.258    324.88941    324.88941    63342.938    63342.938    1262.2052    1262.2052 
   14000   -21701.728   -21701.728   -21863.612   -21863.612    313.17646    313.17646    63363.693    63363.693    705.92988    705.92988 
Loop time of 25.0765 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.445 ns/day, 6.966 hours/ns, 39.878 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.483     | 24.483     | 24.483     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099875   | 0.099875   | 0.099875   |   0.0 |  0.40
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.4533     | 0.4533     | 0.4533     |   0.0 |  1.81
Other   |            | 0.03984    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  535964 ave 535964 max 535964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535964
Ave neighs/atom = 133.991
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.89193618368, Press = 7.75003323247794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -21701.728   -21701.728   -21863.612   -21863.612    313.17646    313.17646    63363.693    63363.693    705.92988    705.92988 
   15000   -21703.268   -21703.268   -21866.745   -21866.745     316.2578     316.2578    63376.855    63376.855   -180.63656   -180.63656 
Loop time of 23.8874 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.617 ns/day, 6.635 hours/ns, 41.863 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.402     | 23.402     | 23.402     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069891   | 0.069891   | 0.069891   |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39551    | 0.39551    | 0.39551    |   0.0 |  1.66
Other   |            | 0.02013    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535882 ave 535882 max 535882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535882
Ave neighs/atom = 133.97
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.810547222309, Press = 0.282581861963754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -21703.268   -21703.268   -21866.745   -21866.745     316.2578     316.2578    63376.855    63376.855   -180.63656   -180.63656 
   16000   -21702.346   -21702.346   -21865.635   -21865.635    315.89364    315.89364    63331.604    63331.604     1517.435     1517.435 
Loop time of 24.425 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.537 ns/day, 6.785 hours/ns, 40.942 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.911     | 23.911     | 23.911     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080065   | 0.080065   | 0.080065   |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39402    | 0.39402    | 0.39402    |   0.0 |  1.61
Other   |            | 0.04001    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  535804 ave 535804 max 535804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535804
Ave neighs/atom = 133.951
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.90307118501, Press = 1.98659953282427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -21702.346   -21702.346   -21865.635   -21865.635    315.89364    315.89364    63331.604    63331.604     1517.435     1517.435 
   17000   -21702.579   -21702.579   -21862.992   -21862.992     310.3288     310.3288     63413.57     63413.57   -1340.5411   -1340.5411 
Loop time of 23.1828 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.727 ns/day, 6.440 hours/ns, 43.135 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.813     | 22.813     | 22.813     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098791   | 0.098791   | 0.098791   |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.23095    | 0.23095    | 0.23095    |   0.0 |  1.00
Other   |            | 0.04035    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  535884 ave 535884 max 535884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535884
Ave neighs/atom = 133.971
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.911466070268, Press = -0.565019633851593
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -21702.579   -21702.579   -21862.992   -21862.992     310.3288     310.3288     63413.57     63413.57   -1340.5411   -1340.5411 
   18000   -21708.663   -21708.663   -21866.246   -21866.246    304.85411    304.85411    63410.812    63410.812   -1602.7391   -1602.7391 
Loop time of 24.2102 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.569 ns/day, 6.725 hours/ns, 41.305 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.586     | 23.586     | 23.586     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11061    | 0.11061    | 0.11061    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37337    | 0.37337    | 0.37337    |   0.0 |  1.54
Other   |            | 0.1403     |            |       |  0.58

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5861 ave 5861 max 5861 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:  535688 ave 535688 max 535688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535688
Ave neighs/atom = 133.922
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.933551393624, Press = -3.54313657707337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -21708.663   -21708.663   -21866.246   -21866.246    304.85411    304.85411    63410.812    63410.812   -1602.7391   -1602.7391 
   19000   -21701.649   -21701.649   -21864.848   -21864.848     315.7189     315.7189    63383.006    63383.006   -175.82749   -175.82749 
Loop time of 23.8471 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.623 ns/day, 6.624 hours/ns, 41.934 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.425     | 23.425     | 23.425     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08189    | 0.08189    | 0.08189    |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29039    | 0.29039    | 0.29039    |   0.0 |  1.22
Other   |            | 0.0498     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  535768 ave 535768 max 535768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535768
Ave neighs/atom = 133.942
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.948423650316, Press = 2.97159389835546
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -21701.649   -21701.649   -21864.848   -21864.848     315.7189     315.7189    63383.006    63383.006   -175.82749   -175.82749 
   20000   -21704.628   -21704.628   -21865.045   -21865.045    310.33697    310.33697    63342.126    63342.126    1336.3365    1336.3365 
Loop time of 24.093 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.586 ns/day, 6.692 hours/ns, 41.506 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.531     | 23.531     | 23.531     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11852    | 0.11852    | 0.11852    |   0.0 |  0.49
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40307    | 0.40307    | 0.40307    |   0.0 |  1.67
Other   |            | 0.04006    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 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:  535806 ave 535806 max 535806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535806
Ave neighs/atom = 133.952
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 = 313.079030832914, Press = 0.771499860764989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -21704.628   -21704.628   -21865.045   -21865.045    310.33697    310.33697    63342.126    63342.126    1336.3365    1336.3365 
   21000   -21701.185   -21701.185   -21863.958   -21863.958    314.89576    314.89576     63411.68     63411.68   -1157.2539   -1157.2539 
Loop time of 23.981 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.603 ns/day, 6.661 hours/ns, 41.700 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.456     | 23.456     | 23.456     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099047   | 0.099047   | 0.099047   |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38373    | 0.38373    | 0.38373    |   0.0 |  1.60
Other   |            | 0.04226    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  535830 ave 535830 max 535830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535830
Ave neighs/atom = 133.958
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 = 313.05476449971, Press = 2.11727899403189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -21701.185   -21701.185   -21863.958   -21863.958    314.89576    314.89576     63411.68     63411.68   -1157.2539   -1157.2539 
   22000   -21701.827   -21701.827   -21862.366   -21862.366    310.57355    310.57355    63405.921    63405.921   -947.64469   -947.64469 
Loop time of 22.7165 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.803 ns/day, 6.310 hours/ns, 44.021 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.273     | 22.273     | 22.273     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0803     | 0.0803     | 0.0803     |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30349    | 0.30349    | 0.30349    |   0.0 |  1.34
Other   |            | 0.06019    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  535700 ave 535700 max 535700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535700
Ave neighs/atom = 133.925
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 = 313.090446540258, Press = 1.7269445949395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -21701.827   -21701.827   -21862.366   -21862.366    310.57355    310.57355    63405.921    63405.921   -947.64469   -947.64469 
   23000   -21700.386   -21700.386   -21863.513   -21863.513     315.5815     315.5815    63400.166    63400.166   -696.23922   -696.23922 
Loop time of 18.5728 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.652 ns/day, 5.159 hours/ns, 53.842 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.21      | 18.21      | 18.21      |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060158   | 0.060158   | 0.060158   |   0.0 |  0.32
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.2421     | 0.2421     | 0.2421     |   0.0 |  1.30
Other   |            | 0.06014    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 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:  535710 ave 535710 max 535710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535710
Ave neighs/atom = 133.928
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 = 313.223146014445, Press = -0.613468843959897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -21700.386   -21700.386   -21863.513   -21863.513     315.5815     315.5815    63400.166    63400.166   -696.23922   -696.23922 
   24000   -21703.151   -21703.151    -21866.74    -21866.74    316.47534    316.47534    63320.745    63320.745    1968.1681    1968.1681 
Loop time of 20.4039 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.234 ns/day, 5.668 hours/ns, 49.010 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.981     | 19.981     | 19.981     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099977   | 0.099977   | 0.099977   |   0.0 |  0.49
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30271    | 0.30271    | 0.30271    |   0.0 |  1.48
Other   |            | 0.02014    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535824 ave 535824 max 535824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535824
Ave neighs/atom = 133.956
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 = 313.253758461339, Press = -0.888617369231464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -21703.151   -21703.151    -21866.74    -21866.74    316.47534    316.47534    63320.745    63320.745    1968.1681    1968.1681 
   25000   -21700.007   -21700.007   -21863.613   -21863.613    316.50842    316.50842    63354.307    63354.307    931.03173    931.03173 
Loop time of 20.8599 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.142 ns/day, 5.794 hours/ns, 47.939 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.421     | 20.421     | 20.421     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040088   | 0.040088   | 0.040088   |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3388     | 0.3388     | 0.3388     |   0.0 |  1.62
Other   |            | 0.06006    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 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:  535856 ave 535856 max 535856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535856
Ave neighs/atom = 133.964
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 = 313.344332649763, Press = -0.388414557378846
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -21700.007   -21700.007   -21863.613   -21863.613    316.50842    316.50842    63354.307    63354.307    931.03173    931.03173 
   26000   -21700.055   -21700.055   -21862.689   -21862.689     314.6278     314.6278    63361.418    63361.418    753.45617    753.45617 
Loop time of 19.7674 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.371 ns/day, 5.491 hours/ns, 50.588 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.326     | 19.326     | 19.326     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079513   | 0.079513   | 0.079513   |   0.0 |  0.40
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.32168    | 0.32168    | 0.32168    |   0.0 |  1.63
Other   |            | 0.03999    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  535870 ave 535870 max 535870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535870
Ave neighs/atom = 133.968
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 = 313.361729110775, Press = 1.11236527329046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -21700.055   -21700.055   -21862.689   -21862.689     314.6278     314.6278    63361.418    63361.418    753.45617    753.45617 
   27000    -21706.85    -21706.85       -21866       -21866     307.8865     307.8865    63389.415    63389.415   -573.65328   -573.65328 
Loop time of 19.2694 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.484 ns/day, 5.353 hours/ns, 51.896 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.853     | 18.853     | 18.853     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060305   | 0.060305   | 0.060305   |   0.0 |  0.31
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.31553    | 0.31553    | 0.31553    |   0.0 |  1.64
Other   |            | 0.0401     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  535830 ave 535830 max 535830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535830
Ave neighs/atom = 133.958
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 = 313.405735374728, Press = 0.221211831911472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -21706.85    -21706.85       -21866       -21866     307.8865     307.8865    63389.415    63389.415   -573.65328   -573.65328 
   28000   -21701.457   -21701.457   -21862.429   -21862.429    311.41139    311.41139    63419.187    63419.187   -1206.8416   -1206.8416 
Loop time of 18.7027 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.620 ns/day, 5.195 hours/ns, 53.468 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.358     | 18.358     | 18.358     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040581   | 0.040581   | 0.040581   |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28421    | 0.28421    | 0.28421    |   0.0 |  1.52
Other   |            | 0.02001    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 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:  535846 ave 535846 max 535846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535846
Ave neighs/atom = 133.962
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 = 313.329797770678, Press = 1.73284867777937
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -21701.457   -21701.457   -21862.429   -21862.429    311.41139    311.41139    63419.187    63419.187   -1206.8416   -1206.8416 
   29000   -21707.053   -21707.053   -21867.597   -21867.597    310.58417    310.58417    63373.022    63373.022   -156.63694   -156.63694 
Loop time of 19.9927 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.322 ns/day, 5.554 hours/ns, 50.018 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.562     | 19.562     | 19.562     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08945    | 0.08945    | 0.08945    |   0.0 |  0.45
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3215     | 0.3215     | 0.3215     |   0.0 |  1.61
Other   |            | 0.01978    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  535816 ave 535816 max 535816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535816
Ave neighs/atom = 133.954
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 = 313.267358119979, Press = 0.703494486416463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -21707.053   -21707.053   -21867.597   -21867.597    310.58417    310.58417    63373.022    63373.022   -156.63694   -156.63694 
   30000    -21704.69    -21704.69   -21864.484   -21864.484    309.13226    309.13226    63390.543    63390.543   -564.45311   -564.45311 
Loop time of 19.4221 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.449 ns/day, 5.395 hours/ns, 51.488 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.018     | 19.018     | 19.018     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060429   | 0.060429   | 0.060429   |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3034     | 0.3034     | 0.3034     |   0.0 |  1.56
Other   |            | 0.04015    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  535964 ave 535964 max 535964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535964
Ave neighs/atom = 133.991
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 = 313.316748276265, Press = 1.9659986273937
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -21704.69    -21704.69   -21864.484   -21864.484    309.13226    309.13226    63390.543    63390.543   -564.45311   -564.45311 
   31000   -21701.513   -21701.513   -21864.047   -21864.047    314.43364    314.43364    63381.033    63381.033   -204.08015   -204.08015 
Loop time of 19.1819 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.504 ns/day, 5.328 hours/ns, 52.132 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.772     | 18.772     | 18.772     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040085   | 0.040085   | 0.040085   |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34666    | 0.34666    | 0.34666    |   0.0 |  1.81
Other   |            | 0.02271    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  535892 ave 535892 max 535892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535892
Ave neighs/atom = 133.973
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 = 313.351192639496, Press = -0.00479367766786899
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -21701.513   -21701.513   -21864.047   -21864.047    314.43364    314.43364    63381.033    63381.033   -204.08015   -204.08015 
   32000   -21702.187   -21702.187   -21862.899   -21862.899    310.90894    310.90894    63343.344    63343.344    1336.5844    1336.5844 
Loop time of 19.3419 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.467 ns/day, 5.373 hours/ns, 51.701 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.938     | 18.938     | 18.938     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060457   | 0.060457   | 0.060457   |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32321    | 0.32321    | 0.32321    |   0.0 |  1.67
Other   |            | 0.02028    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  535726 ave 535726 max 535726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535726
Ave neighs/atom = 133.931
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 = 313.338899387229, Press = 0.228786531457054
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -21702.187   -21702.187   -21862.899   -21862.899    310.90894    310.90894    63343.344    63343.344    1336.5844    1336.5844 
   33000    -21700.19    -21700.19   -21863.567   -21863.567    316.06222    316.06222    63248.029    63248.029    4907.2361    4907.2361 
Loop time of 21.8538 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.954 ns/day, 6.070 hours/ns, 45.759 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    | 21.499     | 21.499     | 21.499     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060149   | 0.060149   | 0.060149   |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27473    | 0.27473    | 0.27473    |   0.0 |  1.26
Other   |            | 0.02019    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535846 ave 535846 max 535846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535846
Ave neighs/atom = 133.962
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 = 313.278172503711, Press = -0.337793623119165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -21700.19    -21700.19   -21863.567   -21863.567    316.06222    316.06222    63248.029    63248.029    4907.2361    4907.2361 
   34000   -21703.722   -21703.722    -21865.06    -21865.06     312.1199     312.1199    63350.212    63350.212    1015.0555    1015.0555 
Loop time of 20.9729 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.120 ns/day, 5.826 hours/ns, 47.681 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.527     | 20.527     | 20.527     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060219   | 0.060219   | 0.060219   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36521    | 0.36521    | 0.36521    |   0.0 |  1.74
Other   |            | 0.0201     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  535908 ave 535908 max 535908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535908
Ave neighs/atom = 133.977
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 = 313.316097252986, Press = 0.219546163900369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -21703.722   -21703.722    -21865.06    -21865.06     312.1199     312.1199    63350.212    63350.212    1015.0555    1015.0555 
   35000   -21697.745   -21697.745   -21862.081   -21862.081    317.91912    317.91912    63420.308    63420.308   -1293.2148   -1293.2148 
Loop time of 20.1311 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.292 ns/day, 5.592 hours/ns, 49.674 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.607     | 19.607     | 19.607     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060637   | 0.060637   | 0.060637   |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40335    | 0.40335    | 0.40335    |   0.0 |  2.00
Other   |            | 0.06047    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  535896 ave 535896 max 535896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535896
Ave neighs/atom = 133.974
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 = 313.346636750381, Press = -1.20402674427775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -21697.745   -21697.745   -21862.081   -21862.081    317.91912    317.91912    63420.308    63420.308   -1293.2148   -1293.2148 
   36000   -21701.451   -21701.451   -21862.791   -21862.791    312.12406    312.12406     63377.59     63377.59    204.02514    204.02514 
Loop time of 20.6313 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.188 ns/day, 5.731 hours/ns, 48.470 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.205     | 20.205     | 20.205     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060432   | 0.060432   | 0.060432   |   0.0 |  0.29
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.30623    | 0.30623    | 0.30623    |   0.0 |  1.48
Other   |            | 0.06012    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535794 ave 535794 max 535794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535794
Ave neighs/atom = 133.948
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
63377.831974553

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0