# 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 3.5200000256299973*${_u_distance}
variable latticeconst_converted equal 3.5200000256299973*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000002563
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000459909 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2089526979    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2089526979*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2089526979 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 8.49954
  ghost atom cutoff = 8.49954
  binsize = 4.24977, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.49954
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17648.467   -17648.467       -17800       -17800       293.15       293.15    43614.209    43614.209    3711.0821    3711.0821 
    1000   -17485.014   -17485.014   -17638.234   -17638.234    296.41317    296.41317     43868.43     43868.43     2229.824     2229.824 
Loop time of 38.565 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.240 ns/day, 10.712 hours/ns, 25.930 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.899     | 37.899     | 37.899     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1938     | 0.1938     | 0.1938     |   0.0 |  0.50
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.39001    | 0.39001    | 0.39001    |   0.0 |  1.01
Other   |            | 0.08175    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  896000 ave 896000 max 896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17485.014   -17485.014   -17638.234   -17638.234    296.41317    296.41317     43868.43     43868.43     2229.824     2229.824 
    2000   -17496.676   -17496.676   -17639.452   -17639.452     276.2097     276.2097    43877.837    43877.837    1313.1214    1313.1214 
Loop time of 40.3833 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.139 ns/day, 11.218 hours/ns, 24.763 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.93      | 39.93      | 39.93      |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1327     | 0.1327     | 0.1327     |   0.0 |  0.33
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.29916    | 0.29916    | 0.29916    |   0.0 |  0.74
Other   |            | 0.02133    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  901196 ave 901196 max 901196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901196
Ave neighs/atom = 225.299
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17496.676   -17496.676   -17639.452   -17639.452     276.2097     276.2097    43877.837    43877.837    1313.1214    1313.1214 
    3000   -17492.481   -17492.481   -17646.996   -17646.996    298.91914    298.91914    43891.988    43891.988    816.37992    816.37992 
Loop time of 42.1663 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.049 ns/day, 11.713 hours/ns, 23.716 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.623     | 41.623     | 41.623     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13337    | 0.13337    | 0.13337    |   0.0 |  0.32
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.3888     | 0.3888     | 0.3888     |   0.0 |  0.92
Other   |            | 0.02112    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  901066 ave 901066 max 901066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901066
Ave neighs/atom = 225.267
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17492.481   -17492.481   -17646.996   -17646.996    298.91914    298.91914    43891.988    43891.988    816.37992    816.37992 
    4000   -17492.184   -17492.184   -17648.005   -17648.005    301.44738    301.44738    43874.177    43874.177    1528.5576    1528.5576 
Loop time of 40.2038 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.149 ns/day, 11.168 hours/ns, 24.873 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.708     | 39.708     | 39.708     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1139     | 0.1139     | 0.1139     |   0.0 |  0.28
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.30982    | 0.30982    | 0.30982    |   0.0 |  0.77
Other   |            | 0.07163    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  900384 ave 900384 max 900384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900384
Ave neighs/atom = 225.096
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17492.184   -17492.184   -17648.005   -17648.005    301.44738    301.44738    43874.177    43874.177    1528.5576    1528.5576 
    5000   -17495.758   -17495.758    -17646.85    -17646.85    292.29804    292.29804    43855.445    43855.445    2043.8384    2043.8384 
Loop time of 39.59 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.182 ns/day, 10.997 hours/ns, 25.259 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.088     | 39.088     | 39.088     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053492   | 0.053492   | 0.053492   |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39579    | 0.39579    | 0.39579    |   0.0 |  1.00
Other   |            | 0.05244    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  901182 ave 901182 max 901182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901182
Ave neighs/atom = 225.296
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 = 291.85892015936, Press = -242.534577117125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17495.758   -17495.758    -17646.85    -17646.85    292.29804    292.29804    43855.445    43855.445    2043.8384    2043.8384 
    6000    -17490.89    -17490.89   -17645.974   -17645.974    300.02063    300.02063    43839.387    43839.387    3008.6472    3008.6472 
Loop time of 41.649 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.074 ns/day, 11.569 hours/ns, 24.010 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    | 41.149     | 41.149     | 41.149     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13337    | 0.13337    | 0.13337    |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34515    | 0.34515    | 0.34515    |   0.0 |  0.83
Other   |            | 0.02142    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  900952 ave 900952 max 900952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900952
Ave neighs/atom = 225.238
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 = 292.759910477274, Press = -31.6896431292227
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17490.89    -17490.89   -17645.974   -17645.974    300.02063    300.02063    43839.387    43839.387    3008.6472    3008.6472 
    7000   -17497.007   -17497.007   -17648.667   -17648.667    293.39568    293.39568     43860.81     43860.81    1746.4157    1746.4157 
Loop time of 39.9773 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.161 ns/day, 11.105 hours/ns, 25.014 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.499     | 39.499     | 39.499     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11322    | 0.11322    | 0.11322    |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3041     | 0.3041     | 0.3041     |   0.0 |  0.76
Other   |            | 0.06113    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  901392 ave 901392 max 901392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901392
Ave neighs/atom = 225.348
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 = 293.03207533074, Press = -19.4217283976134
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17497.007   -17497.007   -17648.667   -17648.667    293.39568    293.39568     43860.81     43860.81    1746.4157    1746.4157 
    8000   -17493.114   -17493.114   -17643.549   -17643.549    291.02789    291.02789    43887.347    43887.347    1079.0917    1079.0917 
Loop time of 38.9488 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.218 ns/day, 10.819 hours/ns, 25.675 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.388     | 38.388     | 38.388     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093698   | 0.093698   | 0.093698   |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40591    | 0.40591    | 0.40591    |   0.0 |  1.04
Other   |            | 0.06164    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  901292 ave 901292 max 901292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901292
Ave neighs/atom = 225.323
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 = 292.968246502038, Press = -10.3278307849404
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17493.114   -17493.114   -17643.549   -17643.549    291.02789    291.02789    43887.347    43887.347    1079.0917    1079.0917 
    9000    -17498.73    -17498.73    -17649.82    -17649.82    292.29264    292.29264    43879.588    43879.588    1030.9073    1030.9073 
Loop time of 39.1235 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.208 ns/day, 10.868 hours/ns, 25.560 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.523     | 38.523     | 38.523     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11358    | 0.11358    | 0.11358    |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46537    | 0.46537    | 0.46537    |   0.0 |  1.19
Other   |            | 0.02162    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  900996 ave 900996 max 900996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900996
Ave neighs/atom = 225.249
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 = 292.685183177227, Press = -7.19326663551964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -17498.73    -17498.73    -17649.82    -17649.82    292.29264    292.29264    43879.588    43879.588    1030.9073    1030.9073 
   10000    -17492.43    -17492.43   -17645.273   -17645.273    295.68621    295.68621    43890.916    43890.916    879.30685    879.30685 
Loop time of 41.6146 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.076 ns/day, 11.560 hours/ns, 24.030 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.133     | 41.133     | 41.133     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11364    | 0.11364    | 0.11364    |   0.0 |  0.27
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.34616    | 0.34616    | 0.34616    |   0.0 |  0.83
Other   |            | 0.02152    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  900704 ave 900704 max 900704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900704
Ave neighs/atom = 225.176
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 = 292.534970258144, Press = -7.73079325275093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -17492.43    -17492.43   -17645.273   -17645.273    295.68621    295.68621    43890.916    43890.916    879.30685    879.30685 
   11000   -17492.716   -17492.716   -17643.675   -17643.675    292.03949    292.03949    43883.855    43883.855    1150.4184    1150.4184 
Loop time of 42.7519 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.021 ns/day, 11.876 hours/ns, 23.391 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.206     | 42.206     | 42.206     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11374    | 0.11374    | 0.11374    |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33029    | 0.33029    | 0.33029    |   0.0 |  0.77
Other   |            | 0.1016     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  900878 ave 900878 max 900878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900878
Ave neighs/atom = 225.22
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 = 292.692779388245, Press = -14.207735476916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17492.716   -17492.716   -17643.675   -17643.675    292.03949    292.03949    43883.855    43883.855    1150.4184    1150.4184 
   12000   -17495.702   -17495.702   -17647.912   -17647.912    294.46224    294.46224     43886.41     43886.41     880.5455     880.5455 
Loop time of 46.5225 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.857 ns/day, 12.923 hours/ns, 21.495 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    | 46.011     | 46.011     | 46.011     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083832   | 0.083832   | 0.083832   |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40615    | 0.40615    | 0.40615    |   0.0 |  0.87
Other   |            | 0.02163    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  900864 ave 900864 max 900864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900864
Ave neighs/atom = 225.216
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 = 292.739162217595, Press = -13.6602598841806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17495.702   -17495.702   -17647.912   -17647.912    294.46224    294.46224     43886.41     43886.41     880.5455     880.5455 
   13000    -17492.42    -17492.42   -17643.825   -17643.825    292.90387    292.90387    43907.756    43907.756    313.08403    313.08403 
Loop time of 46.8022 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.846 ns/day, 13.001 hours/ns, 21.367 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.28      | 46.28      | 46.28      |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17439    | 0.17439    | 0.17439    |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28627    | 0.28627    | 0.28627    |   0.0 |  0.61
Other   |            | 0.06139    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  900574 ave 900574 max 900574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900574
Ave neighs/atom = 225.143
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 = 292.751154314071, Press = -9.1124378325106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -17492.42    -17492.42   -17643.825   -17643.825    292.90387    292.90387    43907.756    43907.756    313.08403    313.08403 
   14000   -17494.457   -17494.457   -17649.449   -17649.449    299.84263    299.84263    43917.867    43917.867   -360.45231   -360.45231 
Loop time of 49.0579 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.761 ns/day, 13.627 hours/ns, 20.384 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.487     | 48.487     | 48.487     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13385    | 0.13385    | 0.13385    |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37565    | 0.37565    | 0.37565    |   0.0 |  0.77
Other   |            | 0.06171    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  900504 ave 900504 max 900504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900504
Ave neighs/atom = 225.126
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 = 292.751601406439, Press = -6.85114529761017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17494.457   -17494.457   -17649.449   -17649.449    299.84263    299.84263    43917.867    43917.867   -360.45231   -360.45231 
   15000   -17494.393   -17494.393   -17646.536   -17646.536     294.3317     294.3317     43920.79     43920.79   -317.27037   -317.27037 
Loop time of 43.1921 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.000 ns/day, 11.998 hours/ns, 23.152 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.631     | 42.631     | 42.631     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21413    | 0.21413    | 0.21413    |   0.0 |  0.50
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30564    | 0.30564    | 0.30564    |   0.0 |  0.71
Other   |            | 0.04164    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  900090 ave 900090 max 900090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900090
Ave neighs/atom = 225.023
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 = 292.730924064111, Press = -5.12013465295293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17494.393   -17494.393   -17646.536   -17646.536     294.3317     294.3317     43920.79     43920.79   -317.27037   -317.27037 
   16000   -17496.734   -17496.734   -17647.932   -17647.932    292.50276    292.50276    43927.007    43927.007   -720.62093   -720.62093 
Loop time of 45.62 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.894 ns/day, 12.672 hours/ns, 21.920 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.168     | 45.168     | 45.168     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094415   | 0.094415   | 0.094415   |   0.0 |  0.21
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.29576    | 0.29576    | 0.29576    |   0.0 |  0.65
Other   |            | 0.06165    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  900468 ave 900468 max 900468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900468
Ave neighs/atom = 225.117
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 = 292.701858202851, Press = -4.94794057506995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17496.734   -17496.734   -17647.932   -17647.932    292.50276    292.50276    43927.007    43927.007   -720.62093   -720.62093 
   17000   -17490.251   -17490.251   -17643.158   -17643.158    295.80961    295.80961     43938.57     43938.57   -825.62052   -825.62052 
Loop time of 44.9936 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.920 ns/day, 12.498 hours/ns, 22.225 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.533     | 44.533     | 44.533     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17408    | 0.17408    | 0.17408    |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24538    | 0.24538    | 0.24538    |   0.0 |  0.55
Other   |            | 0.04156    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  900270 ave 900270 max 900270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900270
Ave neighs/atom = 225.067
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 = 292.811863551592, Press = -4.53287113524186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17490.251   -17490.251   -17643.158   -17643.158    295.80961    295.80961     43938.57     43938.57   -825.62052   -825.62052 
   18000   -17495.262   -17495.262    -17648.06    -17648.06    295.59856    295.59856    43959.456    43959.456   -1965.4124   -1965.4124 
Loop time of 45.2838 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.908 ns/day, 12.579 hours/ns, 22.083 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.542     | 44.542     | 44.542     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13423    | 0.13423    | 0.13423    |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.58584    | 0.58584    | 0.58584    |   0.0 |  1.29
Other   |            | 0.02185    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  900336 ave 900336 max 900336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900336
Ave neighs/atom = 225.084
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 = 292.962761443396, Press = -4.44118742934557
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17495.262   -17495.262    -17648.06    -17648.06    295.59856    295.59856    43959.456    43959.456   -1965.4124   -1965.4124 
   19000    -17492.62    -17492.62   -17642.938   -17642.938    290.80044    290.80044    43976.673    43976.673   -2409.8083   -2409.8083 
Loop time of 43.0196 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.008 ns/day, 11.950 hours/ns, 23.245 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.39      | 42.39      | 42.39      |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093785   | 0.093785   | 0.093785   |   0.0 |  0.22
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.47442    | 0.47442    | 0.47442    |   0.0 |  1.10
Other   |            | 0.06158    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  899904 ave 899904 max 899904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899904
Ave neighs/atom = 224.976
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 = 293.062171356394, Press = -4.20000373582978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -17492.62    -17492.62   -17642.938   -17642.938    290.80044    290.80044    43976.673    43976.673   -2409.8083   -2409.8083 
   20000   -17489.254   -17489.254    -17644.64    -17644.64    300.60498    300.60498    43966.554    43966.554    -1857.741    -1857.741 
Loop time of 42.1622 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.049 ns/day, 11.712 hours/ns, 23.718 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.704     | 41.704     | 41.704     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073182   | 0.073182   | 0.073182   |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32343    | 0.32343    | 0.32343    |   0.0 |  0.77
Other   |            | 0.06133    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  900076 ave 900076 max 900076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900076
Ave neighs/atom = 225.019
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 = 293.047797695039, Press = -2.62299943067688
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17489.254   -17489.254    -17644.64    -17644.64    300.60498    300.60498    43966.554    43966.554    -1857.741    -1857.741 
   21000   -17493.053   -17493.053   -17646.201   -17646.201    296.27589    296.27589    43940.642    43940.642   -965.90725   -965.90725 
Loop time of 42.1708 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.049 ns/day, 11.714 hours/ns, 23.713 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.64      | 41.64      | 41.64      |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1341     | 0.1341     | 0.1341     |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35499    | 0.35499    | 0.35499    |   0.0 |  0.84
Other   |            | 0.04141    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  900000 ave 900000 max 900000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900000
Ave neighs/atom = 225
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 = 293.175361125596, Press = -1.85319012830397
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17493.053   -17493.053   -17646.201   -17646.201    296.27589    296.27589    43940.642    43940.642   -965.90725   -965.90725 
   22000   -17490.666   -17490.666   -17644.531   -17644.531    297.66221    297.66221    43938.015    43938.015   -826.03557   -826.03557 
Loop time of 45.0652 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.917 ns/day, 12.518 hours/ns, 22.190 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.525     | 44.525     | 44.525     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11368    | 0.11368    | 0.11368    |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33475    | 0.33475    | 0.33475    |   0.0 |  0.74
Other   |            | 0.09167    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  900202 ave 900202 max 900202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900202
Ave neighs/atom = 225.05
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 = 293.182928511912, Press = -1.0311277120839
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17490.666   -17490.666   -17644.531   -17644.531    297.66221    297.66221    43938.015    43938.015   -826.03557   -826.03557 
   23000   -17493.011   -17493.011    -17646.13    -17646.13    296.21886    296.21886    43942.574    43942.574   -1061.0468   -1061.0468 
Loop time of 45.9113 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.882 ns/day, 12.753 hours/ns, 21.781 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.349     | 45.349     | 45.349     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093818   | 0.093818   | 0.093818   |   0.0 |  0.20
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42655    | 0.42655    | 0.42655    |   0.0 |  0.93
Other   |            | 0.0416     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  900362 ave 900362 max 900362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900362
Ave neighs/atom = 225.09
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 = 293.278709777357, Press = -1.26571279987761
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17493.011   -17493.011    -17646.13    -17646.13    296.21886    296.21886    43942.574    43942.574   -1061.0468   -1061.0468 
   24000   -17496.064   -17496.064   -17646.664   -17646.664    291.34636    291.34636    43989.809    43989.809   -3066.9875   -3066.9875 
Loop time of 43.6347 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.980 ns/day, 12.121 hours/ns, 22.918 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    | 43.074     | 43.074     | 43.074     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13394    | 0.13394    | 0.13394    |   0.0 |  0.31
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.3655     | 0.3655     | 0.3655     |   0.0 |  0.84
Other   |            | 0.0614     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  900068 ave 900068 max 900068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900068
Ave neighs/atom = 225.017
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 = 293.221631910587, Press = -1.24907508469112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17496.064   -17496.064   -17646.664   -17646.664    291.34636    291.34636    43989.809    43989.809   -3066.9875   -3066.9875 
   25000   -17494.618   -17494.618   -17646.848   -17646.848    294.50064    294.50064    43987.403    43987.403   -3030.8354   -3030.8354 
Loop time of 46.2176 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.869 ns/day, 12.838 hours/ns, 21.637 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.749     | 45.749     | 45.749     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081131   | 0.081131   | 0.081131   |   0.0 |  0.18
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30539    | 0.30539    | 0.30539    |   0.0 |  0.66
Other   |            | 0.08162    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  899768 ave 899768 max 899768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899768
Ave neighs/atom = 224.942
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 = 293.191750782818, Press = -0.748548766899559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17494.618   -17494.618   -17646.848   -17646.848    294.50064    294.50064    43987.403    43987.403   -3030.8354   -3030.8354 
   26000   -17492.587   -17492.587   -17644.755   -17644.755    294.37943    294.37943    43957.497    43957.497   -1721.1335   -1721.1335 
Loop time of 50.6833 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.705 ns/day, 14.079 hours/ns, 19.730 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    | 50.077     | 50.077     | 50.077     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17355    | 0.17355    | 0.17355    |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39169    | 0.39169    | 0.39169    |   0.0 |  0.77
Other   |            | 0.04144    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  899986 ave 899986 max 899986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899986
Ave neighs/atom = 224.996
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 = 293.09886481363, Press = -0.347165429760474
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17492.587   -17492.587   -17644.755   -17644.755    294.37943    294.37943    43957.497    43957.497   -1721.1335   -1721.1335 
   27000   -17494.351   -17494.351   -17645.628   -17645.628    292.65474    292.65474    43948.474    43948.474   -1389.9281   -1389.9281 
Loop time of 46.0795 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.875 ns/day, 12.800 hours/ns, 21.702 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.649     | 45.649     | 45.649     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11362    | 0.11362    | 0.11362    |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28536    | 0.28536    | 0.28536    |   0.0 |  0.62
Other   |            | 0.03147    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  900316 ave 900316 max 900316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900316
Ave neighs/atom = 225.079
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
43913.5455226485

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0