# 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 = 0.000349998 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_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_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 38.2305 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.260 ns/day, 10.620 hours/ns, 26.157 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.564     | 37.564     | 37.564     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11227    | 0.11227    | 0.11227    |   0.0 |  0.29
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.4824     | 0.4824     | 0.4824     |   0.0 |  1.26
Other   |            | 0.07129    |            |       |  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:  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 37.027 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.333 ns/day, 10.285 hours/ns, 27.007 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    | 36.364     | 36.364     | 36.364     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072284   | 0.072284   | 0.072284   |   0.0 |  0.20
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.54941    | 0.54941    | 0.54941    |   0.0 |  1.48
Other   |            | 0.04127    |            |       |  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:  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 36.3114 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.379 ns/day, 10.087 hours/ns, 27.540 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    | 35.73      | 35.73      | 35.73      |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11268    | 0.11268    | 0.11268    |   0.0 |  0.31
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.38769    | 0.38769    | 0.38769    |   0.0 |  1.07
Other   |            | 0.08136    |            |       |  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:  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 37.2954 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.317 ns/day, 10.360 hours/ns, 26.813 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.607     | 36.607     | 36.607     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15304    | 0.15304    | 0.15304    |   0.0 |  0.41
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.42965    | 0.42965    | 0.42965    |   0.0 |  1.15
Other   |            | 0.1058     |            |       |  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:  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 39.839 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.169 ns/day, 11.066 hours/ns, 25.101 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.294     | 39.294     | 39.294     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083352   | 0.083352   | 0.083352   |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44017    | 0.44017    | 0.44017    |   0.0 |  1.10
Other   |            | 0.02134    |            |       |  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:  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 = 273.769392825145, Press = 717.897560585503
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 38.5533 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.241 ns/day, 10.709 hours/ns, 25.938 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    | 37.856     | 37.856     | 37.856     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19272    | 0.19272    | 0.19272    |   0.0 |  0.50
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.46326    | 0.46326    | 0.46326    |   0.0 |  1.20
Other   |            | 0.04134    |            |       |  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:  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 = 272.6572997833, Press = 45.3673788889517
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 36.9226 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.340 ns/day, 10.256 hours/ns, 27.084 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.122     | 36.122     | 36.122     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21234    | 0.21234    | 0.21234    |   0.0 |  0.58
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.49337    | 0.49337    | 0.49337    |   0.0 |  1.34
Other   |            | 0.09498    |            |       |  0.26

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 = 273.15727026908, Press = -2.32437678131103
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 35.7827 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.415 ns/day, 9.940 hours/ns, 27.946 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.215     | 35.215     | 35.215     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11221    | 0.11221    | 0.11221    |   0.0 |  0.31
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35472    | 0.35472    | 0.35472    |   0.0 |  0.99
Other   |            | 0.1012     |            |       |  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 = 272.815358919195, Press = 2.71065525497398
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 35.4079 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.440 ns/day, 9.836 hours/ns, 28.242 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.73      | 34.73      | 34.73      |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15316    | 0.15316    | 0.15316    |   0.0 |  0.43
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44336    | 0.44336    | 0.44336    |   0.0 |  1.25
Other   |            | 0.08126    |            |       |  0.23

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 = 273.232219269879, Press = 12.5308016823779
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 34.8408 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.480 ns/day, 9.678 hours/ns, 28.702 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.231     | 34.231     | 34.231     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12404    | 0.12404    | 0.12404    |   0.0 |  0.36
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.46412    | 0.46412    | 0.46412    |   0.0 |  1.33
Other   |            | 0.02152    |            |       |  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:  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 = 273.274053326395, Press = 15.7024167259556
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 34.2249 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.524 ns/day, 9.507 hours/ns, 29.219 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    | 33.538     | 33.538     | 33.538     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15258    | 0.15258    | 0.15258    |   0.0 |  0.45
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49294    | 0.49294    | 0.49294    |   0.0 |  1.44
Other   |            | 0.04127    |            |       |  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:  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 = 273.592773730119, Press = 11.5388701130466
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 34.0644 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.536 ns/day, 9.462 hours/ns, 29.356 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.688     | 33.688     | 33.688     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072524   | 0.072524   | 0.072524   |   0.0 |  0.21
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.24221    | 0.24221    | 0.24221    |   0.0 |  0.71
Other   |            | 0.06124    |            |       |  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:  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 = 273.573498726802, Press = 2.84462064327429
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 33.256 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.598 ns/day, 9.238 hours/ns, 30.070 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.589     | 32.589     | 32.589     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16303    | 0.16303    | 0.16303    |   0.0 |  0.49
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46257    | 0.46257    | 0.46257    |   0.0 |  1.39
Other   |            | 0.04119    |            |       |  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:  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 = 273.692983254671, Press = -0.559302074341828
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 33.9472 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.545 ns/day, 9.430 hours/ns, 29.457 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.284     | 33.284     | 33.284     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19391    | 0.19391    | 0.19391    |   0.0 |  0.57
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41744    | 0.41744    | 0.41744    |   0.0 |  1.23
Other   |            | 0.0516     |            |       |  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:  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 = 273.716326584122, Press = 3.87323558478795
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    22.137007    22.137007 
Loop time of 33.9786 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.543 ns/day, 9.438 hours/ns, 29.430 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.479     | 33.479     | 33.479     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10489    | 0.10489    | 0.10489    |   0.0 |  0.31
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3688     | 0.3688     | 0.3688     |   0.0 |  1.09
Other   |            | 0.02553    |            |       |  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:  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 = 273.728157787135, Press = 5.16496420973287
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    22.137007    22.137007 
   16000   -17511.201   -17511.201   -17654.469   -17654.469    277.16294    277.16294    44236.325    44236.325   -989.20429   -989.20429 
Loop time of 34.4231 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.510 ns/day, 9.562 hours/ns, 29.050 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.822     | 33.822     | 33.822     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13494    | 0.13494    | 0.13494    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4443     | 0.4443     | 0.4443     |   0.0 |  1.29
Other   |            | 0.02148    |            |       |  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 = 273.671693957452, Press = 1.64449808259599
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   -989.20429   -989.20429 
   17000   -17516.947   -17516.947   -17656.779   -17656.779     270.5134     270.5134    44189.276    44189.276    487.84907    487.84907 
Loop time of 33.6288 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.569 ns/day, 9.341 hours/ns, 29.736 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.972     | 32.972     | 32.972     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19253    | 0.19253    | 0.19253    |   0.0 |  0.57
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42265    | 0.42265    | 0.42265    |   0.0 |  1.26
Other   |            | 0.04122    |            |       |  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:  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 = 273.664288563879, Press = -1.12789972947018
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    487.84907    487.84907 
   18000   -17516.361   -17516.361   -17656.256   -17656.256    270.63628    270.63628    44148.173    44148.173    2216.0255    2216.0255 
Loop time of 35.4358 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.438 ns/day, 9.843 hours/ns, 28.220 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.796     | 34.796     | 34.796     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15366    | 0.15366    | 0.15366    |   0.0 |  0.43
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 0.40425    | 0.40425    | 0.40425    |   0.0 |  1.14
Other   |            | 0.0814     |            |       |  0.23

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 = 273.595211286, Press = 2.838659415247
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    2216.0255    2216.0255 
   19000   -17512.756   -17512.756   -17657.026   -17657.026    279.09854    279.09854    44210.442    44210.442   -283.96403   -283.96403 
Loop time of 38.903 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.221 ns/day, 10.806 hours/ns, 25.705 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.083     | 38.083     | 38.083     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19589    | 0.19589    | 0.19589    |   0.0 |  0.50
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.54317    | 0.54317    | 0.54317    |   0.0 |  1.40
Other   |            | 0.08137    |            |       |  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:  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 = 273.438513453527, Press = 4.66565708981036
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   -283.96403   -283.96403 
   20000    -17517.76    -17517.76    -17656.79    -17656.79    268.96313    268.96313    44197.404    44197.404    143.34693    143.34693 
Loop time of 35.8097 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.413 ns/day, 9.947 hours/ns, 27.925 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.045     | 35.045     | 35.045     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20246    | 0.20246    | 0.20246    |   0.0 |  0.57
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.52117    | 0.52117    | 0.52117    |   0.0 |  1.46
Other   |            | 0.04125    |            |       |  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 = 273.386880744681, Press = 2.6687629532647
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    143.34693    143.34693 
   21000   -17511.782   -17511.782   -17656.341   -17656.341    279.66014    279.66014     44210.03     44210.03   -131.27106   -131.27106 
Loop time of 37.6588 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.294 ns/day, 10.461 hours/ns, 26.554 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.93      | 36.93      | 36.93      |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18253    | 0.18253    | 0.18253    |   0.0 |  0.48
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41488    | 0.41488    | 0.41488    |   0.0 |  1.10
Other   |            | 0.1313     |            |       |  0.35

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 = 273.361746077319, Press = 1.9890384573447
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   -17511.782   -17511.782   -17656.341   -17656.341    279.66014    279.66014     44210.03     44210.03   -131.27106   -131.27106 
   22000   -17513.346   -17513.346   -17655.518   -17655.518    275.04266    275.04266    44208.935    44208.935   -58.168183   -58.168183 
Loop time of 37.349 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.313 ns/day, 10.375 hours/ns, 26.774 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    | 36.602     | 36.602     | 36.602     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10249    | 0.10249    | 0.10249    |   0.0 |  0.27
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.58293    | 0.58293    | 0.58293    |   0.0 |  1.56
Other   |            | 0.06164    |            |       |  0.17

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 = 273.3041826542, Press = 1.54694231791831
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    275.04266    275.04266    44208.935    44208.935   -58.168183   -58.168183 
   23000    -17517.81    -17517.81   -17658.652   -17658.652    272.46714    272.46714    44174.579    44174.579    851.55146    851.55146 
Loop time of 35.8435 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.410 ns/day, 9.957 hours/ns, 27.899 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.244     | 35.244     | 35.244     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15349    | 0.15349    | 0.15349    |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42411    | 0.42411    | 0.42411    |   0.0 |  1.18
Other   |            | 0.02155    |            |       |  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:  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 = 273.221820943369, Press = 2.51397687516862
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   -17658.652   -17658.652    272.46714    272.46714    44174.579    44174.579    851.55146    851.55146 
   24000   -17512.505   -17512.505   -17653.966   -17653.966    273.66668    273.66668    44197.886    44197.886    599.07492    599.07492 
Loop time of 36.3473 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.377 ns/day, 10.096 hours/ns, 27.512 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    | 35.711     | 35.711     | 35.711     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11227    | 0.11227    | 0.11227    |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44279    | 0.44279    | 0.44279    |   0.0 |  1.22
Other   |            | 0.08145    |            |       |  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:  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 = 273.144057657739, Press = 3.59071783981674
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    273.66668    273.66668    44197.886    44197.886    599.07492    599.07492 
   25000   -17517.121   -17517.121   -17659.351   -17659.351    275.15416    275.15416    44203.981    44203.981   -396.98302   -396.98302 
Loop time of 37.8835 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.281 ns/day, 10.523 hours/ns, 26.397 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.225     | 37.225     | 37.225     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11358    | 0.11358    | 0.11358    |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48248    | 0.48248    | 0.48248    |   0.0 |  1.27
Other   |            | 0.06193    |            |       |  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:  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 = 273.101727606442, Press = 2.34078558818214
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   -17517.121   -17517.121   -17659.351   -17659.351    275.15416    275.15416    44203.981    44203.981   -396.98302   -396.98302 
   26000   -17514.677   -17514.677   -17655.384   -17655.384    272.20744    272.20744    44207.867    44207.867   -14.027735   -14.027735 
Loop time of 35.5752 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.429 ns/day, 9.882 hours/ns, 28.109 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.078     | 35.078     | 35.078     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11281    | 0.11281    | 0.11281    |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34308    | 0.34308    | 0.34308    |   0.0 |  0.96
Other   |            | 0.04122    |            |       |  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:  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 = 273.082962960392, Press = 3.48582780920478
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   -17514.677   -17514.677   -17655.384   -17655.384    272.20744    272.20744    44207.867    44207.867   -14.027735   -14.027735 
   27000   -17515.038   -17515.038   -17655.225   -17655.225    271.20177    271.20177    44247.945    44247.945   -1632.5694   -1632.5694 
Loop time of 35.7721 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.415 ns/day, 9.937 hours/ns, 27.955 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.09      | 35.09      | 35.09      |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14885    | 0.14885    | 0.14885    |   0.0 |  0.42
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.41238    | 0.41238    | 0.41238    |   0.0 |  1.15
Other   |            | 0.1212     |            |       |  0.34

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 = 273.065338950745, Press = 0.953373822731864
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   -17515.038   -17515.038   -17655.225   -17655.225    271.20177    271.20177    44247.945    44247.945   -1632.5694   -1632.5694 
   28000   -17515.552   -17515.552   -17657.871   -17657.871    275.32525    275.32525    44197.459    44197.459    74.898743    74.898743 
Loop time of 34.7849 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.484 ns/day, 9.662 hours/ns, 28.748 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    | 34.116     | 34.116     | 34.116     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0922     | 0.0922     | 0.0922     |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4859     | 0.4859     | 0.4859     |   0.0 |  1.40
Other   |            | 0.09121    |            |       |  0.26

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
44205.5380758858

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0