# 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 3.520000994205475*${_u_distance}
variable latticeconst_converted equal 3.520000994205475*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000099420547
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 = 0.0205522 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_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005
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 43614.2449558208    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2449558208/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2449558208/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2449558208/(1*1*${_u_distance})
variable      V0_metal equal 43614.2449558208/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2449558208*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2449558208 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17659.852   -17659.852   -17801.046   -17801.046       273.15       273.15    43614.245    43614.245     3457.803     3457.803 
    1000   -17505.859   -17505.859   -17649.458   -17649.458    277.80321    277.80321    44218.478    44218.478    448.13898    448.13898 
Loop time of 32.1408 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.688 ns/day, 8.928 hours/ns, 31.113 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.667     | 31.667     | 31.667     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11196    | 0.11196    | 0.11196    |   0.0 |  0.35
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.32039    | 0.32039    | 0.32039    |   0.0 |  1.00
Other   |            | 0.04108    |            |       |  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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17505.859   -17505.859   -17649.458   -17649.458    277.80321    277.80321    44218.478    44218.478    448.13898    448.13898 
    2000   -17517.919   -17517.919   -17660.602   -17660.602    276.02869    276.02869    44223.051    44223.051   -1320.9473   -1320.9473 
Loop time of 32.0354 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.697 ns/day, 8.899 hours/ns, 31.215 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.512     | 31.512     | 31.512     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17272    | 0.17272    | 0.17272    |   0.0 |  0.54
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.32882    | 0.32882    | 0.32882    |   0.0 |  1.03
Other   |            | 0.02161    |            |       |  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:  684636 ave 684636 max 684636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684636
Ave neighs/atom = 171.159
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17517.919   -17517.919   -17660.602   -17660.602    276.02869    276.02869    44223.051    44223.051   -1320.9473   -1320.9473 
    3000   -17512.963   -17512.963    -17657.23    -17657.23     279.0948     279.0948    44238.685    44238.685   -1449.5442   -1449.5442 
Loop time of 32.2822 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.676 ns/day, 8.967 hours/ns, 30.977 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    | 31.715     | 31.715     | 31.715     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13035    | 0.13035    | 0.13035    |   0.0 |  0.40
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.41551    | 0.41551    | 0.41551    |   0.0 |  1.29
Other   |            | 0.02159    |            |       |  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:  686484 ave 686484 max 686484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 686484
Ave neighs/atom = 171.621
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17512.963   -17512.963    -17657.23    -17657.23     279.0948     279.0948    44238.685    44238.685   -1449.5442   -1449.5442 
    4000   -17514.541   -17514.541   -17655.583   -17655.583    272.85523    272.85523    44191.026    44191.026    644.80022    644.80022 
Loop time of 32.5043 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.658 ns/day, 9.029 hours/ns, 30.765 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    | 31.934     | 31.934     | 31.934     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11201    | 0.11201    | 0.11201    |   0.0 |  0.34
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.39717    | 0.39717    | 0.39717    |   0.0 |  1.22
Other   |            | 0.06114    |            |       |  0.19

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:  685906 ave 685906 max 685906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685906
Ave neighs/atom = 171.476
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17514.541   -17514.541   -17655.583   -17655.583    272.85523    272.85523    44191.026    44191.026    644.80022    644.80022 
    5000   -17515.327   -17515.327   -17656.706   -17656.706    273.50721    273.50721    44221.372    44221.372   -772.03988   -772.03988 
Loop time of 30.8923 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.797 ns/day, 8.581 hours/ns, 32.371 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.36      | 30.36      | 30.36      |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21255    | 0.21255    | 0.21255    |   0.0 |  0.69
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.25811    | 0.25811    | 0.25811    |   0.0 |  0.84
Other   |            | 0.06132    |            |       |  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:  686512 ave 686512 max 686512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 686512
Ave neighs/atom = 171.628
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 = 273.769392825112, Press = 717.897560589773
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17515.327   -17515.327   -17656.706   -17656.706    273.50721    273.50721    44221.372    44221.372   -772.03988   -772.03988 
    6000   -17513.611   -17513.611   -17655.738   -17655.738    274.95469    274.95469    44268.171    44268.171   -2495.7593   -2495.7593 
Loop time of 32.1543 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.687 ns/day, 8.932 hours/ns, 31.100 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.487     | 31.487     | 31.487     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12253    | 0.12253    | 0.12253    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48285    | 0.48285    | 0.48285    |   0.0 |  1.50
Other   |            | 0.06145    |            |       |  0.19

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:  685746 ave 685746 max 685746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685746
Ave neighs/atom = 171.436
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 = 272.657299783299, Press = 45.3673788870598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17513.611   -17513.611   -17655.738   -17655.738    274.95469    274.95469    44268.171    44268.171   -2495.7593   -2495.7593 
    7000   -17516.769   -17516.769   -17657.814   -17657.814    272.86164    272.86164    44224.755    44224.755   -1055.0248   -1055.0248 
Loop time of 32.1176 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.690 ns/day, 8.922 hours/ns, 31.136 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.63      | 31.63      | 31.63      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11237    | 0.11237    | 0.11237    |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33354    | 0.33354    | 0.33354    |   0.0 |  1.04
Other   |            | 0.04123    |            |       |  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:  684672 ave 684672 max 684672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684672
Ave neighs/atom = 171.168
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 = 273.157270269079, Press = -2.3243767817821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17516.769   -17516.769   -17657.814   -17657.814    272.86164    272.86164    44224.755    44224.755   -1055.0248   -1055.0248 
    8000   -17514.585   -17514.585   -17655.247   -17655.247    272.12165    272.12165    44187.364    44187.364    835.13455    835.13455 
Loop time of 36.7435 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.351 ns/day, 10.207 hours/ns, 27.216 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.034     | 36.034     | 36.034     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082626   | 0.082626   | 0.082626   |   0.0 |  0.22
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.52586    | 0.52586    | 0.52586    |   0.0 |  1.43
Other   |            | 0.1014     |            |       |  0.28

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:  686098 ave 686098 max 686098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 686098
Ave neighs/atom = 171.524
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 = 272.815358919198, Press = 2.71065525615232
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17514.585   -17514.585   -17655.247   -17655.247    272.12165    272.12165    44187.364    44187.364    835.13455    835.13455 
    9000   -17510.604   -17510.604   -17652.422   -17652.422    274.35676    274.35676    44182.261    44182.261      1453.63      1453.63 
Loop time of 37.4532 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.307 ns/day, 10.404 hours/ns, 26.700 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.794     | 36.794     | 36.794     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15523    | 0.15523    | 0.15523    |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46267    | 0.46267    | 0.46267    |   0.0 |  1.24
Other   |            | 0.04123    |            |       |  0.11

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:  686570 ave 686570 max 686570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 686570
Ave neighs/atom = 171.643
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 = 273.232219269853, Press = 12.5308016829453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17510.604   -17510.604   -17652.422   -17652.422    274.35676    274.35676    44182.261    44182.261      1453.63      1453.63 
   10000   -17514.891   -17514.891   -17655.144   -17655.144    271.33067    271.33067    44185.236    44185.236    885.35151    885.35151 
Loop time of 37.8997 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.280 ns/day, 10.528 hours/ns, 26.385 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.22      | 37.22      | 37.22      |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19253    | 0.19253    | 0.19253    |   0.0 |  0.51
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.44602    | 0.44602    | 0.44602    |   0.0 |  1.18
Other   |            | 0.04124    |            |       |  0.11

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:  685946 ave 685946 max 685946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685946
Ave neighs/atom = 171.487
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 = 273.274053326378, Press = 15.7024167267912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17514.891   -17514.891   -17655.144   -17655.144    271.33067    271.33067    44185.236    44185.236    885.35151    885.35151 
   11000   -17510.012   -17510.012   -17654.947   -17654.947    280.38507    280.38507    44253.656    44253.656   -1701.5864   -1701.5864 
Loop time of 39.4506 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.190 ns/day, 10.958 hours/ns, 25.348 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.71      | 38.71      | 38.71      |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092722   | 0.092722   | 0.092722   |   0.0 |  0.24
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.58597    | 0.58597    | 0.58597    |   0.0 |  1.49
Other   |            | 0.06148    |            |       |  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:  686778 ave 686778 max 686778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 686778
Ave neighs/atom = 171.695
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 = 273.592773730152, Press = 11.538870112293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17510.012   -17510.012   -17654.947   -17654.947    280.38507    280.38507    44253.656    44253.656   -1701.5864   -1701.5864 
   12000    -17515.61    -17515.61   -17655.976   -17655.976    271.54885    271.54885    44277.061    44277.061   -2902.3302   -2902.3302 
Loop time of 37.3111 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.316 ns/day, 10.364 hours/ns, 26.802 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.762     | 36.762     | 36.762     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13241    | 0.13241    | 0.13241    |   0.0 |  0.35
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.37575    | 0.37575    | 0.37575    |   0.0 |  1.01
Other   |            | 0.04114    |            |       |  0.11

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:  684666 ave 684666 max 684666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684666
Ave neighs/atom = 171.167
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 = 273.573498726931, Press = 2.84462064160993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -17515.61    -17515.61   -17655.976   -17655.976    271.54885    271.54885    44277.061    44277.061   -2902.3302   -2902.3302 
   13000   -17515.287   -17515.287    -17656.38    -17656.38     272.9541     272.9541    44207.422    44207.422   -120.57858   -120.57858 
Loop time of 36.5521 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.364 ns/day, 10.153 hours/ns, 27.358 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.056     | 36.056     | 36.056     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073311   | 0.073311   | 0.073311   |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38116    | 0.38116    | 0.38116    |   0.0 |  1.04
Other   |            | 0.0414     |            |       |  0.11

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:  684508 ave 684508 max 684508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684508
Ave neighs/atom = 171.127
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 = 273.692983254773, Press = -0.559302073106008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17515.287   -17515.287    -17656.38    -17656.38     272.9541     272.9541    44207.422    44207.422   -120.57858   -120.57858 
   14000   -17512.388   -17512.388   -17653.195   -17653.195    272.40124    272.40124    44179.067    44179.067    1447.1183    1447.1183 
Loop time of 36.7904 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.348 ns/day, 10.220 hours/ns, 27.181 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.133     | 36.133     | 36.133     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13221    | 0.13221    | 0.13221    |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.50345    | 0.50345    | 0.50345    |   0.0 |  1.37
Other   |            | 0.02122    |            |       |  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:  686366 ave 686366 max 686366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 686366
Ave neighs/atom = 171.591
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 = 273.716326584401, Press = 3.87323558421291
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17512.388   -17512.388   -17653.195   -17653.195    272.40124    272.40124    44179.067    44179.067    1447.1183    1447.1183 
   15000   -17516.308   -17516.308   -17655.979   -17655.979    270.20164    270.20164    44204.218    44204.218    22.137005    22.137005 
Loop time of 36.4226 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.372 ns/day, 10.117 hours/ns, 27.455 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.826     | 35.826     | 35.826     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13278    | 0.13278    | 0.13278    |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44288    | 0.44288    | 0.44288    |   0.0 |  1.22
Other   |            | 0.02109    |            |       |  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:  686414 ave 686414 max 686414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 686414
Ave neighs/atom = 171.603
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 = 273.728157782451, Press = 5.16496420755873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17516.308   -17516.308   -17655.979   -17655.979    270.20164    270.20164    44204.218    44204.218    22.137005    22.137005 
   16000   -17511.201   -17511.201   -17654.469   -17654.469    277.16294    277.16294    44236.325    44236.325   -989.20428   -989.20428 
Loop time of 35.8697 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.409 ns/day, 9.964 hours/ns, 27.879 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.125     | 35.125     | 35.125     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093024   | 0.093024   | 0.093024   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.56677    | 0.56677    | 0.56677    |   0.0 |  1.58
Other   |            | 0.08479    |            |       |  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:  686414 ave 686414 max 686414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 686414
Ave neighs/atom = 171.603
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 = 273.671693952293, Press = 1.64449804900855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17511.201   -17511.201   -17654.469   -17654.469    277.16294    277.16294    44236.325    44236.325   -989.20428   -989.20428 
   17000   -17516.947   -17516.947   -17656.779   -17656.779     270.5134     270.5134    44189.276    44189.276    487.84922    487.84922 
Loop time of 35.2423 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.452 ns/day, 9.790 hours/ns, 28.375 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    | 34.501     | 34.501     | 34.501     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27344    | 0.27344    | 0.27344    |   0.0 |  0.78
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.40585    | 0.40585    | 0.40585    |   0.0 |  1.15
Other   |            | 0.0623     |            |       |  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:  685210 ave 685210 max 685210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685210
Ave neighs/atom = 171.303
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 = 273.664288587505, Press = -1.12789960222757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17516.947   -17516.947   -17656.779   -17656.779     270.5134     270.5134    44189.276    44189.276    487.84922    487.84922 
   18000   -17516.361   -17516.361   -17656.256   -17656.256    270.63628    270.63628    44148.173    44148.173    2216.0254    2216.0254 
Loop time of 34.0252 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.539 ns/day, 9.451 hours/ns, 29.390 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    | 33.585     | 33.585     | 33.585     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092734   | 0.092734   | 0.092734   |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32636    | 0.32636    | 0.32636    |   0.0 |  0.96
Other   |            | 0.02133    |            |       |  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:  685968 ave 685968 max 685968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685968
Ave neighs/atom = 171.492
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 = 273.595211253813, Press = 2.83865936519721
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17516.361   -17516.361   -17656.256   -17656.256    270.63628    270.63628    44148.173    44148.173    2216.0254    2216.0254 
   19000   -17512.756   -17512.756   -17657.026   -17657.026    279.09854    279.09854    44210.442    44210.442   -283.96425   -283.96425 
Loop time of 33.8678 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.551 ns/day, 9.408 hours/ns, 29.527 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.36      | 33.36      | 33.36      |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072563   | 0.072563   | 0.072563   |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4136     | 0.4136     | 0.4136     |   0.0 |  1.22
Other   |            | 0.02114    |            |       |  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:  686898 ave 686898 max 686898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 686898
Ave neighs/atom = 171.725
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 = 273.438513481046, Press = 4.66565553404627
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17512.756   -17512.756   -17657.026   -17657.026    279.09854    279.09854    44210.442    44210.442   -283.96425   -283.96425 
   20000    -17517.76    -17517.76    -17656.79    -17656.79    268.96313    268.96313    44197.404    44197.404     143.3475     143.3475 
Loop time of 34.8076 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.482 ns/day, 9.669 hours/ns, 28.729 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    | 34.269     | 34.269     | 34.269     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1332     | 0.1332     | 0.1332     |   0.0 |  0.38
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.36398    | 0.36398    | 0.36398    |   0.0 |  1.05
Other   |            | 0.04144    |            |       |  0.12

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:  686314 ave 686314 max 686314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 686314
Ave neighs/atom = 171.578
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 = 273.386880746728, Press = 2.66876388323053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -17517.76    -17517.76    -17656.79    -17656.79    268.96313    268.96313    44197.404    44197.404     143.3475     143.3475 
   21000   -17511.781   -17511.781   -17656.341   -17656.341    279.66018    279.66018     44210.03     44210.03   -131.26985   -131.26985 
Loop time of 34.4351 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.509 ns/day, 9.565 hours/ns, 29.040 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.919     | 33.919     | 33.919     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13247    | 0.13247    | 0.13247    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36219    | 0.36219    | 0.36219    |   0.0 |  1.05
Other   |            | 0.02149    |            |       |  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:  686878 ave 686878 max 686878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 686878
Ave neighs/atom = 171.72
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 = 273.361745377539, Press = 1.98904412831238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17511.781   -17511.781   -17656.341   -17656.341    279.66018    279.66018     44210.03     44210.03   -131.26985   -131.26985 
   22000   -17513.346   -17513.346   -17655.518   -17655.518    275.04268    275.04268    44208.935    44208.935   -58.173772   -58.173772 
Loop time of 33.9358 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.546 ns/day, 9.427 hours/ns, 29.467 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.322     | 33.322     | 33.322     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13231    | 0.13231    | 0.13231    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46006    | 0.46006    | 0.46006    |   0.0 |  1.36
Other   |            | 0.0215     |            |       |  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:  686512 ave 686512 max 686512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 686512
Ave neighs/atom = 171.628
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 = 273.304183834062, Press = 1.54693491718216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17513.346   -17513.346   -17655.518   -17655.518    275.04268    275.04268    44208.935    44208.935   -58.173772   -58.173772 
   23000    -17517.81    -17517.81   -17658.651   -17658.651     272.4677     272.4677    44174.584    44174.584    851.43075    851.43075 
Loop time of 33.1277 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.608 ns/day, 9.202 hours/ns, 30.186 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.585     | 32.585     | 32.585     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1725     | 0.1725     | 0.1725     |   0.0 |  0.52
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30892    | 0.30892    | 0.30892    |   0.0 |  0.93
Other   |            | 0.06137    |            |       |  0.19

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:  686008 ave 686008 max 686008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 686008
Ave neighs/atom = 171.502
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 = 273.221820865344, Press = 2.51391484756231
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -17517.81    -17517.81   -17658.651   -17658.651     272.4677     272.4677    44174.584    44174.584    851.43075    851.43075 
   24000   -17512.505   -17512.505   -17653.966   -17653.966    273.66638    273.66638    44197.887    44197.887    599.00455    599.00455 
Loop time of 34.2731 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.521 ns/day, 9.520 hours/ns, 29.177 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.737     | 33.737     | 33.737     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092113   | 0.092113   | 0.092113   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38224    | 0.38224    | 0.38224    |   0.0 |  1.12
Other   |            | 0.06133    |            |       |  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:  686992 ave 686992 max 686992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 686992
Ave neighs/atom = 171.748
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 = 273.14405087703, Press = 3.5905005723327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17512.505   -17512.505   -17653.966   -17653.966    273.66638    273.66638    44197.887    44197.887    599.00455    599.00455 
   25000   -17517.122   -17517.122   -17659.352   -17659.352    275.15315    275.15315    44203.971    44203.971   -396.67965   -396.67965 
Loop time of 33.9868 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.542 ns/day, 9.441 hours/ns, 29.423 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.309     | 33.309     | 33.309     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13266    | 0.13266    | 0.13266    |   0.0 |  0.39
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.50385    | 0.50385    | 0.50385    |   0.0 |  1.48
Other   |            | 0.04152    |            |       |  0.12

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:  685858 ave 685858 max 685858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685858
Ave neighs/atom = 171.464
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 = 273.101724223606, Press = 2.34085594642135
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17517.122   -17517.122   -17659.352   -17659.352    275.15315    275.15315    44203.971    44203.971   -396.67965   -396.67965 
   26000   -17514.675   -17514.675   -17655.383   -17655.383    272.20881    272.20881     44207.86     44207.86   -13.650721   -13.650721 
Loop time of 37.9248 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.278 ns/day, 10.535 hours/ns, 26.368 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.166     | 37.166     | 37.166     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09252    | 0.09252    | 0.09252    |   0.0 |  0.24
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.60508    | 0.60508    | 0.60508    |   0.0 |  1.60
Other   |            | 0.06158    |            |       |  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:  686406 ave 686406 max 686406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 686406
Ave neighs/atom = 171.601
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 = 273.083004293082, Press = 3.48680471661874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17514.675   -17514.675   -17655.383   -17655.383    272.20881    272.20881     44207.86     44207.86   -13.650721   -13.650721 
   27000   -17515.059   -17515.059   -17655.236   -17655.236    271.18245    271.18245    44247.901    44247.901   -1632.6436   -1632.6436 
Loop time of 36.1587 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.389 ns/day, 10.044 hours/ns, 27.656 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.482     | 35.482     | 35.482     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11233    | 0.11233    | 0.11233    |   0.0 |  0.31
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.48481    | 0.48481    | 0.48481    |   0.0 |  1.34
Other   |            | 0.07996    |            |       |  0.22

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:  686046 ave 686046 max 686046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 686046
Ave neighs/atom = 171.512
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 = 273.065228818718, Press = 0.950583051337124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17515.059   -17515.059   -17655.236   -17655.236    271.18245    271.18245    44247.901    44247.901   -1632.6436   -1632.6436 
   28000   -17515.528   -17515.528    -17657.86    -17657.86    275.35111    275.35111    44197.522    44197.522    74.358276    74.358276 
Loop time of 37.6766 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.293 ns/day, 10.466 hours/ns, 26.542 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.998     | 36.998     | 36.998     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13299    | 0.13299    | 0.13299    |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46413    | 0.46413    | 0.46413    |   0.0 |  1.23
Other   |            | 0.08163    |            |       |  0.22

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:  685102 ave 685102 max 685102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685102
Ave neighs/atom = 171.275
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
44205.5403113756

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0