# 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 3.5199998259544394*${_u_distance}
variable latticeconst_converted equal 3.5199998259544394*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999982595444
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 = 0.00047493 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_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_000
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.201530518    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.201530518/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.201530518/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.201530518/(1*1*${_u_distance})
variable      V0_metal equal 43614.201530518/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.201530518*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.201530518 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17638.129   -17638.129       -17800       -17800       313.15       313.15    43614.202    43614.202    3964.3847    3964.3847 
    1000   -17462.235   -17462.235    -17625.55    -17625.55     315.9451     315.9451    44221.229    44221.229    1311.8253    1311.8253 
Loop time of 22.383 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.860 ns/day, 6.217 hours/ns, 44.677 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    | 21.848     | 21.848     | 21.848     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13903    | 0.13903    | 0.13903    |   0.0 |  0.62
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.37693    | 0.37693    | 0.37693    |   0.0 |  1.68
Other   |            | 0.01933    |            |       |  0.09

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

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17462.235   -17462.235    -17625.55    -17625.55     315.9451     315.9451    44221.229    44221.229    1311.8253    1311.8253 
    2000    -17476.43    -17476.43   -17637.359   -17637.359     311.3275     311.3275    44237.868    44237.868   -870.86498   -870.86498 
Loop time of 24.7547 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.490 ns/day, 6.876 hours/ns, 40.396 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    | 24.071     | 24.071     | 24.071     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098791   | 0.098791   | 0.098791   |   0.0 |  0.40
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48806    | 0.48806    | 0.48806    |   0.0 |  1.97
Other   |            | 0.09678    |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531114 ave 531114 max 531114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531114
Ave neighs/atom = 132.779
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -17476.43    -17476.43   -17637.359   -17637.359     311.3275     311.3275    44237.868    44237.868   -870.86498   -870.86498 
    3000   -17467.981   -17467.981   -17633.746   -17633.746    320.68321    320.68321    44240.819    44240.819   -384.54631   -384.54631 
Loop time of 25.0295 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.452 ns/day, 6.953 hours/ns, 39.953 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.369     | 24.369     | 24.369     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10791    | 0.10791    | 0.10791    |   0.0 |  0.43
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.49586    | 0.49586    | 0.49586    |   0.0 |  1.98
Other   |            | 0.05629    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  532062 ave 532062 max 532062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532062
Ave neighs/atom = 133.016
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17467.981   -17467.981   -17633.746   -17633.746    320.68321    320.68321    44240.819    44240.819   -384.54631   -384.54631 
    4000   -17473.534   -17473.534   -17635.991   -17635.991    314.28372    314.28372    44239.008    44239.008   -665.82373   -665.82373 
Loop time of 23.7113 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.644 ns/day, 6.586 hours/ns, 42.174 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    | 23.083     | 23.083     | 23.083     |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079297   | 0.079297   | 0.079297   |   0.0 |  0.33
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.43289    | 0.43289    | 0.43289    |   0.0 |  1.83
Other   |            | 0.1163     |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531934 ave 531934 max 531934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531934
Ave neighs/atom = 132.983
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17473.534   -17473.534   -17635.991   -17635.991    314.28372    314.28372    44239.008    44239.008   -665.82373   -665.82373 
    5000   -17472.492   -17472.492   -17631.779   -17631.779    308.15273    308.15273    44188.564    44188.564    1784.6819    1784.6819 
Loop time of 24.3116 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.554 ns/day, 6.753 hours/ns, 41.133 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.669     | 23.669     | 23.669     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079101   | 0.079101   | 0.079101   |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50353    | 0.50353    | 0.50353    |   0.0 |  2.07
Other   |            | 0.0598     |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531894 ave 531894 max 531894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531894
Ave neighs/atom = 132.974
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.889531377305, Press = 456.901562751187
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17472.492   -17472.492   -17631.779   -17631.779    308.15273    308.15273    44188.564    44188.564    1784.6819    1784.6819 
    6000   -17470.486   -17470.486   -17631.134   -17631.134    310.78419    310.78419    44200.169    44200.169    1395.9971    1395.9971 
Loop time of 24.6605 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.504 ns/day, 6.850 hours/ns, 40.551 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    | 24.07      | 24.07      | 24.07      |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11922    | 0.11922    | 0.11922    |   0.0 |  0.48
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41113    | 0.41113    | 0.41113    |   0.0 |  1.67
Other   |            | 0.0598     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531966 ave 531966 max 531966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531966
Ave neighs/atom = 132.992
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.400326680034, Press = -9.55173015926577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17470.486   -17470.486   -17631.134   -17631.134    310.78419    310.78419    44200.169    44200.169    1395.9971    1395.9971 
    7000   -17474.875   -17474.875   -17636.051   -17636.051    311.80641    311.80641    44239.685    44239.685   -790.21773   -790.21773 
Loop time of 23.3617 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.698 ns/day, 6.489 hours/ns, 42.805 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    | 22.63      | 22.63      | 22.63      |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16917    | 0.16917    | 0.16917    |   0.0 |  0.72
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.50265    | 0.50265    | 0.50265    |   0.0 |  2.15
Other   |            | 0.05971    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531716 ave 531716 max 531716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531716
Ave neighs/atom = 132.929
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.035480345866, Press = -23.2261285908889
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17474.875   -17474.875   -17636.051   -17636.051    311.80641    311.80641    44239.685    44239.685   -790.21773   -790.21773 
    8000   -17471.833   -17471.833   -17631.543   -17631.543    308.97002    308.97002     44289.68     44289.68    -2169.888    -2169.888 
Loop time of 23.4218 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.689 ns/day, 6.506 hours/ns, 42.695 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    | 22.911     | 22.911     | 22.911     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15172    | 0.15172    | 0.15172    |   0.0 |  0.65
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31918    | 0.31918    | 0.31918    |   0.0 |  1.36
Other   |            | 0.03985    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531924 ave 531924 max 531924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531924
Ave neighs/atom = 132.981
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.975949267015, Press = -0.652436373380838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17471.833   -17471.833   -17631.543   -17631.543    308.97002    308.97002     44289.68     44289.68    -2169.888    -2169.888 
    9000   -17468.918   -17468.918   -17631.713   -17631.713    314.93812    314.93812    44254.108    44254.108   -725.80792   -725.80792 
Loop time of 23.5958 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.662 ns/day, 6.554 hours/ns, 42.380 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    | 22.881     | 22.881     | 22.881     |   0.0 | 96.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078928   | 0.078928   | 0.078928   |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.53603    | 0.53603    | 0.53603    |   0.0 |  2.27
Other   |            | 0.09976    |            |       |  0.42

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531402 ave 531402 max 531402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531402
Ave neighs/atom = 132.851
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.5165049025, Press = 12.6245430690102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17468.918   -17468.918   -17631.713   -17631.713    314.93812    314.93812    44254.108    44254.108   -725.80792   -725.80792 
   10000   -17470.624   -17470.624     -17632.3     -17632.3    312.77367    312.77367    44215.052    44215.052    712.95519    712.95519 
Loop time of 24.7597 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.490 ns/day, 6.878 hours/ns, 40.388 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.211     | 24.211     | 24.211     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060258   | 0.060258   | 0.060258   |   0.0 |  0.24
Output  | 0.0002799  | 0.0002799  | 0.0002799  |   0.0 |  0.00
Modify  | 0.42741    | 0.42741    | 0.42741    |   0.0 |  1.73
Other   |            | 0.06049    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531446 ave 531446 max 531446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531446
Ave neighs/atom = 132.862
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.578891244061, Press = 7.23084024904954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17470.624   -17470.624     -17632.3     -17632.3    312.77367    312.77367    44215.052    44215.052    712.95519    712.95519 
   11000   -17471.757   -17471.757    -17634.26    -17634.26    314.37289    314.37289    44204.556    44204.556    901.00179    901.00179 
Loop time of 23.7247 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.642 ns/day, 6.590 hours/ns, 42.150 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.934     | 22.934     | 22.934     |   0.0 | 96.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084509   | 0.084509   | 0.084509   |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.63562    | 0.63562    | 0.63562    |   0.0 |  2.68
Other   |            | 0.07094    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531982 ave 531982 max 531982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531982
Ave neighs/atom = 132.995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.644740629018, Press = 0.482343985942287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17471.757   -17471.757    -17634.26    -17634.26    314.37289    314.37289    44204.556    44204.556    901.00179    901.00179 
   12000   -17470.908   -17470.908   -17631.582   -17631.582      310.834      310.834    44241.268    44241.268   -198.06075   -198.06075 
Loop time of 23.7565 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.637 ns/day, 6.599 hours/ns, 42.094 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.226     | 23.226     | 23.226     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13902    | 0.13902    | 0.13902    |   0.0 |  0.59
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35176    | 0.35176    | 0.35176    |   0.0 |  1.48
Other   |            | 0.03969    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531982 ave 531982 max 531982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531982
Ave neighs/atom = 132.995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.31497216369, Press = -3.53644690182797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17470.908   -17470.908   -17631.582   -17631.582      310.834      310.834    44241.268    44241.268   -198.06075   -198.06075 
   13000   -17473.227   -17473.227   -17632.985   -17632.985    309.06367    309.06367    44275.781    44275.781   -1785.8986   -1785.8986 
Loop time of 22.5356 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.834 ns/day, 6.260 hours/ns, 44.374 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    | 22.045     | 22.045     | 22.045     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11876    | 0.11876    | 0.11876    |   0.0 |  0.53
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34235    | 0.34235    | 0.34235    |   0.0 |  1.52
Other   |            | 0.02966    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531786 ave 531786 max 531786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531786
Ave neighs/atom = 132.946
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.289475605481, Press = 0.230886264904486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17473.227   -17473.227   -17632.985   -17632.985    309.06367    309.06367    44275.781    44275.781   -1785.8986   -1785.8986 
   14000   -17468.606   -17468.606   -17629.223   -17629.223    310.72435    310.72435    44268.941    44268.941   -1035.6844   -1035.6844 
Loop time of 24.3257 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.552 ns/day, 6.757 hours/ns, 41.109 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    | 23.784     | 23.784     | 23.784     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058745   | 0.058745   | 0.058745   |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46342    | 0.46342    | 0.46342    |   0.0 |  1.91
Other   |            | 0.01963    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531662 ave 531662 max 531662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531662
Ave neighs/atom = 132.916
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.270467516669, Press = 9.18878658103398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17468.606   -17468.606   -17629.223   -17629.223    310.72435    310.72435    44268.941    44268.941   -1035.6844   -1035.6844 
   15000   -17471.869   -17471.869    -17631.83    -17631.83    309.45401    309.45401    44179.566    44179.566    2170.0894    2170.0894 
Loop time of 22.5723 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.828 ns/day, 6.270 hours/ns, 44.302 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    | 22.153     | 22.153     | 22.153     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078147   | 0.078147   | 0.078147   |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26189    | 0.26189    | 0.26189    |   0.0 |  1.16
Other   |            | 0.07967    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531428 ave 531428 max 531428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531428
Ave neighs/atom = 132.857
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.27690037208, Press = 7.398685891559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17471.869   -17471.869    -17631.83    -17631.83    309.45401    309.45401    44179.566    44179.566    2170.0894    2170.0894 
   16000   -17472.718   -17472.718   -17638.345   -17638.345    320.41649    320.41649     44205.98     44205.98     437.1085     437.1085 
Loop time of 22.9008 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.773 ns/day, 6.361 hours/ns, 43.667 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.304     | 22.304     | 22.304     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11947    | 0.11947    | 0.11947    |   0.0 |  0.52
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43759    | 0.43759    | 0.43759    |   0.0 |  1.91
Other   |            | 0.03998    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  532084 ave 532084 max 532084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532084
Ave neighs/atom = 133.021
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.321110033511, Press = -1.12412019296459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17472.718   -17472.718   -17638.345   -17638.345    320.41649    320.41649     44205.98     44205.98     437.1085     437.1085 
   17000   -17464.084   -17464.084    -17627.71    -17627.71    316.54561    316.54561     44269.31     44269.31   -789.92378   -789.92378 
Loop time of 21.8784 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.949 ns/day, 6.077 hours/ns, 45.707 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.307     | 21.307     | 21.307     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090829   | 0.090829   | 0.090829   |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44107    | 0.44107    | 0.44107    |   0.0 |  2.02
Other   |            | 0.03955    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  532498 ave 532498 max 532498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532498
Ave neighs/atom = 133.125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.371566455125, Press = -0.755548392648738
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17464.084   -17464.084    -17627.71    -17627.71    316.54561    316.54561     44269.31     44269.31   -789.92378   -789.92378 
   18000   -17473.616   -17473.616   -17635.671   -17635.671    313.50646    313.50646    44249.749    44249.749   -1058.0433   -1058.0433 
Loop time of 21.3776 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.042 ns/day, 5.938 hours/ns, 46.778 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.859     | 20.859     | 20.859     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089726   | 0.089726   | 0.089726   |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38936    | 0.38936    | 0.38936    |   0.0 |  1.82
Other   |            | 0.03993    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531546 ave 531546 max 531546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531546
Ave neighs/atom = 132.887
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.462954178591, Press = 1.69134985117943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17473.616   -17473.616   -17635.671   -17635.671    313.50646    313.50646    44249.749    44249.749   -1058.0433   -1058.0433 
   19000   -17467.041   -17467.041   -17629.401   -17629.401    314.09776    314.09776     44228.05     44228.05    556.68946    556.68946 
Loop time of 21.1683 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.082 ns/day, 5.880 hours/ns, 47.241 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.748     | 20.748     | 20.748     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098845   | 0.098845   | 0.098845   |   0.0 |  0.47
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.2417     | 0.2417     | 0.2417     |   0.0 |  1.14
Other   |            | 0.07967    |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531932 ave 531932 max 531932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531932
Ave neighs/atom = 132.983
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.559072166694, Press = 3.47913575321983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17467.041   -17467.041   -17629.401   -17629.401    314.09776    314.09776     44228.05     44228.05    556.68946    556.68946 
   20000   -17472.173   -17472.173   -17631.347   -17631.347    307.93142    307.93142     44157.84     44157.84    3056.7894    3056.7894 
Loop time of 19.5504 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.419 ns/day, 5.431 hours/ns, 51.150 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.058     | 19.058     | 19.058     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088517   | 0.088517   | 0.088517   |   0.0 |  0.45
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35025    | 0.35025    | 0.35025    |   0.0 |  1.79
Other   |            | 0.05354    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531486 ave 531486 max 531486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531486
Ave neighs/atom = 132.871
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.536793555947, Press = 2.92461958593676
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17472.173   -17472.173   -17631.347   -17631.347    307.93142    307.93142     44157.84     44157.84    3056.7894    3056.7894 
   21000   -17470.068   -17470.068   -17635.763   -17635.763    320.54794    320.54794    44197.323    44197.323     1137.061     1137.061 
Loop time of 19.9793 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.324 ns/day, 5.550 hours/ns, 50.052 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.467     | 19.467     | 19.467     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058778   | 0.058778   | 0.058778   |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39384    | 0.39384    | 0.39384    |   0.0 |  1.97
Other   |            | 0.05966    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  532034 ave 532034 max 532034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532034
Ave neighs/atom = 133.008
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.545542735628, Press = -2.32221215996531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17470.068   -17470.068   -17635.763   -17635.763    320.54794    320.54794    44197.323    44197.323     1137.061     1137.061 
   22000   -17474.553   -17474.553   -17636.552   -17636.552    313.39783    313.39783    44251.573    44251.573   -1206.9209   -1206.9209 
Loop time of 19.0251 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.541 ns/day, 5.285 hours/ns, 52.562 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.635     | 18.635     | 18.635     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078542   | 0.078542   | 0.078542   |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29211    | 0.29211    | 0.29211    |   0.0 |  1.54
Other   |            | 0.01962    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  532240 ave 532240 max 532240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532240
Ave neighs/atom = 133.06
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.48122313717, Press = -1.56619838493335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17474.553   -17474.553   -17636.552   -17636.552    313.39783    313.39783    44251.573    44251.573   -1206.9209   -1206.9209 
   23000   -17470.132   -17470.132    -17631.22    -17631.22    311.63493    311.63493    44269.995    44269.995    -1323.024    -1323.024 
Loop time of 20.373 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.241 ns/day, 5.659 hours/ns, 49.085 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.916     | 19.916     | 19.916     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13874    | 0.13874    | 0.13874    |   0.0 |  0.68
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.21853    | 0.21853    | 0.21853    |   0.0 |  1.07
Other   |            | 0.09984    |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  532224 ave 532224 max 532224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532224
Ave neighs/atom = 133.056
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.362587253021, Press = 1.71776098127729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17470.132   -17470.132    -17631.22    -17631.22    311.63493    311.63493    44269.995    44269.995    -1323.024    -1323.024 
   24000   -17474.719   -17474.719   -17636.687   -17636.687    313.33777    313.33777    44211.073    44211.073    354.39365    354.39365 
Loop time of 19.8561 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.351 ns/day, 5.516 hours/ns, 50.362 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.25      | 19.25      | 19.25      |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038697   | 0.038697   | 0.038697   |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.52259    | 0.52259    | 0.52259    |   0.0 |  2.63
Other   |            | 0.04464    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531382 ave 531382 max 531382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531382
Ave neighs/atom = 132.845
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.308479886301, Press = 2.43813301514827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17474.719   -17474.719   -17636.687   -17636.687    313.33777    313.33777    44211.073    44211.073    354.39365    354.39365 
   25000   -17469.807   -17469.807   -17631.563   -17631.563    312.92843    312.92843    44224.047    44224.047    469.54724    469.54724 
Loop time of 20.0793 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.303 ns/day, 5.578 hours/ns, 49.803 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.526     | 19.526     | 19.526     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091971   | 0.091971   | 0.091971   |   0.0 |  0.46
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44177    | 0.44177    | 0.44177    |   0.0 |  2.20
Other   |            | 0.0196     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  532218 ave 532218 max 532218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532218
Ave neighs/atom = 133.054
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.277470818195, Press = 0.734087929252372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17469.807   -17469.807   -17631.563   -17631.563    312.92843    312.92843    44224.047    44224.047    469.54724    469.54724 
   26000   -17475.369   -17475.369   -17633.734   -17633.734    306.36818    306.36818    44209.542    44209.542    705.95338    705.95338 
Loop time of 18.7294 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.613 ns/day, 5.203 hours/ns, 53.392 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.22      | 18.22      | 18.22      |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078444   | 0.078444   | 0.078444   |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41135    | 0.41135    | 0.41135    |   0.0 |  2.20
Other   |            | 0.0199     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531964 ave 531964 max 531964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531964
Ave neighs/atom = 132.991
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.181404525343, Press = 0.968494117367057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17475.369   -17475.369   -17633.734   -17633.734    306.36818    306.36818    44209.542    44209.542    705.95338    705.95338 
   27000   -17474.086   -17474.086   -17635.963   -17635.963    313.16334    313.16334    44222.921    44222.921   -56.180871   -56.180871 
Loop time of 20.3785 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.240 ns/day, 5.661 hours/ns, 49.071 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.832     | 19.832     | 19.832     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16011    | 0.16011    | 0.16011    |   0.0 |  0.79
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.36585    | 0.36585    | 0.36585    |   0.0 |  1.80
Other   |            | 0.02018    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  532064 ave 532064 max 532064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532064
Ave neighs/atom = 133.016
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
44228.9151576029

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0