# 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 3.5196183800697343*${_u_distance}
variable latticeconst_converted equal 3.5196183800697343*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51961838006973
Lattice spacing in x,y,z = 3.51962 3.51962 3.51962
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.1962 35.1962 35.1962)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000474215 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_ZhouJohnsonWadley_2004_Ni__MO_110256178378_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 43600.024267085    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43600.024267085/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43600.024267085/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43600.024267085/(1*1*${_u_distance})
variable      V0_metal equal 43600.024267085/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43600.024267085*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43600.024267085 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.56501
  ghost atom cutoff = 7.56501
  binsize = 3.7825, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.56501
      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   -17648.457   -17648.457   -17799.989   -17799.989       293.15       293.15    43600.024    43600.024    3752.5481    3752.5481 
    1000    -17481.64    -17481.64   -17643.989   -17643.989    314.07557    314.07557    44060.338    44060.338    841.85706    841.85706 
Loop time of 35.0893 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.462 ns/day, 9.747 hours/ns, 28.499 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.535     | 34.535     | 34.535     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072264   | 0.072264   | 0.072264   |   0.0 |  0.21
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.44071    | 0.44071    | 0.44071    |   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:  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    -17481.64    -17481.64   -17643.989   -17643.989    314.07557    314.07557    44060.338    44060.338    841.85706    841.85706 
    2000   -17495.887   -17495.887   -17642.742   -17642.742    284.10028    284.10028    44059.001    44059.001     603.3452     603.3452 
Loop time of 36.6329 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.359 ns/day, 10.176 hours/ns, 27.298 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.868     | 35.868     | 35.868     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31264    | 0.31264    | 0.31264    |   0.0 |  0.85
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.39103    | 0.39103    | 0.39103    |   0.0 |  1.07
Other   |            | 0.06142    |            |       |  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:  672996 ave 672996 max 672996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672996
Ave neighs/atom = 168.249
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   -17495.887   -17495.887   -17642.742   -17642.742    284.10028    284.10028    44059.001    44059.001     603.3452     603.3452 
    3000   -17489.276   -17489.276   -17641.973   -17641.973    295.40095    295.40095    44092.371    44092.371   -337.16516   -337.16516 
Loop time of 34.1617 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.529 ns/day, 9.489 hours/ns, 29.273 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.675     | 33.675     | 33.675     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066471   | 0.066471   | 0.066471   |   0.0 |  0.19
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.3796     | 0.3796     | 0.3796     |   0.0 |  1.11
Other   |            | 0.04103    |            |       |  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:  672612 ave 672612 max 672612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672612
Ave neighs/atom = 168.153
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   -17489.276   -17489.276   -17641.973   -17641.973    295.40095    295.40095    44092.371    44092.371   -337.16516   -337.16516 
    4000   -17492.105   -17492.105   -17642.711   -17642.711    291.35721    291.35721    44110.951    44110.951   -1287.8125   -1287.8125 
Loop time of 34.9459 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.472 ns/day, 9.707 hours/ns, 28.616 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    | 34.246     | 34.246     | 34.246     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13377    | 0.13377    | 0.13377    |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48399    | 0.48399    | 0.48399    |   0.0 |  1.38
Other   |            | 0.08165    |            |       |  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:  672218 ave 672218 max 672218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672218
Ave neighs/atom = 168.054
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 = 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   -17492.105   -17492.105   -17642.711   -17642.711    291.35721    291.35721    44110.951    44110.951   -1287.8125   -1287.8125 
    5000   -17490.597   -17490.597   -17643.554   -17643.554     295.9063     295.9063    44089.318    44089.318   -509.36292   -509.36292 
Loop time of 36.7667 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.350 ns/day, 10.213 hours/ns, 27.199 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.072     | 36.072     | 36.072     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19334    | 0.19334    | 0.19334    |   0.0 |  0.53
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.42051    | 0.42051    | 0.42051    |   0.0 |  1.14
Other   |            | 0.08127    |            |       |  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:  671208 ave 671208 max 671208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671208
Ave neighs/atom = 167.802
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 = 296.432727013211, Press = 930.755436833692
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   -17490.597   -17490.597   -17643.554   -17643.554     295.9063     295.9063    44089.318    44089.318   -509.36292   -509.36292 
    6000   -17490.968   -17490.968   -17643.763   -17643.763    295.59328    295.59328     44048.17     44048.17    989.09733    989.09733 
Loop time of 35.5959 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.427 ns/day, 9.888 hours/ns, 28.093 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    | 34.928     | 34.928     | 34.928     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17256    | 0.17256    | 0.17256    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47445    | 0.47445    | 0.47445    |   0.0 |  1.33
Other   |            | 0.02093    |            |       |  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:  672238 ave 672238 max 672238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672238
Ave neighs/atom = 168.06
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 = 292.747428741811, Press = 85.4631479639999
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   -17490.968   -17490.968   -17643.763   -17643.763    295.59328    295.59328     44048.17     44048.17    989.09733    989.09733 
    7000   -17493.385   -17493.385   -17644.537   -17644.537    292.41441    292.41441    44025.853    44025.853    1734.3808    1734.3808 
Loop time of 35.7144 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.419 ns/day, 9.921 hours/ns, 28.000 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    | 34.854     | 34.854     | 34.854     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21284    | 0.21284    | 0.21284    |   0.0 |  0.60
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.54659    | 0.54659    | 0.54659    |   0.0 |  1.53
Other   |            | 0.1013     |            |       |  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:  672904 ave 672904 max 672904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672904
Ave neighs/atom = 168.226
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.3379762468, Press = 23.5238557516758
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   -17493.385   -17493.385   -17644.537   -17644.537    292.41441    292.41441    44025.853    44025.853    1734.3808    1734.3808 
    8000   -17489.393   -17489.393   -17642.826   -17642.826    296.82623    296.82623    44046.329    44046.329    1225.2491    1225.2491 
Loop time of 35.6666 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.422 ns/day, 9.907 hours/ns, 28.037 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.056     | 35.056     | 35.056     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16419    | 0.16419    | 0.16419    |   0.0 |  0.46
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42512    | 0.42512    | 0.42512    |   0.0 |  1.19
Other   |            | 0.0213     |            |       |  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:  673262 ave 673262 max 673262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673262
Ave neighs/atom = 168.315
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.071263596537, Press = 5.27197705995531
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   -17489.393   -17489.393   -17642.826   -17642.826    296.82623    296.82623    44046.329    44046.329    1225.2491    1225.2491 
    9000   -17491.748   -17491.748     -17642.3     -17642.3    291.25365    291.25365    44092.571    44092.571    -540.1794    -540.1794 
Loop time of 35.8437 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.410 ns/day, 9.957 hours/ns, 27.899 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.204     | 35.204     | 35.204     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1537     | 0.1537     | 0.1537     |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42457    | 0.42457    | 0.42457    |   0.0 |  1.18
Other   |            | 0.06135    |            |       |  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:  673368 ave 673368 max 673368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673368
Ave neighs/atom = 168.342
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.672677062479, Press = -2.27916010432507
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   -17491.748   -17491.748     -17642.3     -17642.3    291.25365    291.25365    44092.571    44092.571    -540.1794    -540.1794 
   10000   -17490.872   -17490.872   -17644.827   -17644.827    297.83512    297.83512    44110.605    44110.605   -1433.2562   -1433.2562 
Loop time of 35.5514 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.430 ns/day, 9.875 hours/ns, 28.128 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.754     | 34.754     | 34.754     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17318    | 0.17318    | 0.17318    |   0.0 |  0.49
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.55333    | 0.55333    | 0.55333    |   0.0 |  1.56
Other   |            | 0.07136    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  672104 ave 672104 max 672104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672104
Ave neighs/atom = 168.026
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.724682210738, Press = 6.26402666848858
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   -17490.872   -17490.872   -17644.827   -17644.827    297.83512    297.83512    44110.605    44110.605   -1433.2562   -1433.2562 
   11000   -17491.671   -17491.671   -17643.195   -17643.195    293.13386    293.13386    44095.076    44095.076   -748.86182   -748.86182 
Loop time of 35.1301 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.459 ns/day, 9.758 hours/ns, 28.466 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.41      | 34.41      | 34.41      |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19309    | 0.19309    | 0.19309    |   0.0 |  0.55
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40562    | 0.40562    | 0.40562    |   0.0 |  1.15
Other   |            | 0.1215     |            |       |  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:  671728 ave 671728 max 671728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671728
Ave neighs/atom = 167.932
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.056562794924, Press = 7.82801634144898
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   -17491.671   -17491.671   -17643.195   -17643.195    293.13386    293.13386    44095.076    44095.076   -748.86182   -748.86182 
   12000   -17489.111   -17489.111   -17640.474   -17640.474    292.82117    292.82117    44079.492    44079.492    125.78161    125.78161 
Loop time of 36.4588 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.370 ns/day, 10.127 hours/ns, 27.428 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.839     | 35.839     | 35.839     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11294    | 0.11294    | 0.11294    |   0.0 |  0.31
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.44543    | 0.44543    | 0.44543    |   0.0 |  1.22
Other   |            | 0.0613     |            |       |  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:  672226 ave 672226 max 672226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672226
Ave neighs/atom = 168.056
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 = 292.956063012394, Press = 7.5556420061924
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   -17489.111   -17489.111   -17640.474   -17640.474    292.82117    292.82117    44079.492    44079.492    125.78161    125.78161 
   13000   -17492.577   -17492.577   -17642.509   -17642.509    290.05231    290.05231    44067.782    44067.782    379.48969    379.48969 
Loop time of 37.0756 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.330 ns/day, 10.299 hours/ns, 26.972 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.281     | 36.281     | 36.281     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19333    | 0.19333    | 0.19333    |   0.0 |  0.52
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.53384    | 0.53384    | 0.53384    |   0.0 |  1.44
Other   |            | 0.06778    |            |       |  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:  672056 ave 672056 max 672056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672056
Ave neighs/atom = 168.014
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.068685155832, Press = 6.2575940293884
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   -17492.577   -17492.577   -17642.509   -17642.509    290.05231    290.05231    44067.782    44067.782    379.48969    379.48969 
   14000   -17490.968   -17490.968   -17642.826   -17642.826    293.77942    293.77942    44061.206    44061.206    584.95185    584.95185 
Loop time of 37.384 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.311 ns/day, 10.384 hours/ns, 26.749 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.543     | 36.543     | 36.543     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17284    | 0.17284    | 0.17284    |   0.0 |  0.46
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.60681    | 0.60681    | 0.60681    |   0.0 |  1.62
Other   |            | 0.06127    |            |       |  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:  673418 ave 673418 max 673418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673418
Ave neighs/atom = 168.355
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.244541885223, Press = 4.72195860820666
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   -17490.968   -17490.968   -17642.826   -17642.826    293.77942    293.77942    44061.206    44061.206    584.95185    584.95185 
   15000   -17489.702   -17489.702   -17644.408   -17644.408     299.2883     299.2883     44072.31     44072.31    63.022444    63.022444 
Loop time of 33.389 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.588 ns/day, 9.275 hours/ns, 29.950 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    | 32.719     | 32.719     | 32.719     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2038     | 0.2038     | 0.2038     |   0.0 |  0.61
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44535    | 0.44535    | 0.44535    |   0.0 |  1.33
Other   |            | 0.02128    |            |       |  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:  672700 ave 672700 max 672700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672700
Ave neighs/atom = 168.175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.212849950158, Press = 0.977373236486106
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   -17489.702   -17489.702   -17644.408   -17644.408     299.2883     299.2883     44072.31     44072.31    63.022444    63.022444 
   16000   -17495.192   -17495.192   -17643.286   -17643.286    286.49957    286.49957    44128.736    44128.736   -2122.0413   -2122.0413 
Loop time of 39.3729 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.194 ns/day, 10.937 hours/ns, 25.398 timesteps/s
32.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.703     | 38.703     | 38.703     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1134     | 0.1134     | 0.1134     |   0.0 |  0.29
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.46576    | 0.46576    | 0.46576    |   0.0 |  1.18
Other   |            | 0.09113    |            |       |  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:  672310 ave 672310 max 672310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672310
Ave neighs/atom = 168.077
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.066455733776, Press = -0.678150658294559
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   -17495.192   -17495.192   -17643.286   -17643.286    286.49957    286.49957    44128.736    44128.736   -2122.0413   -2122.0413 
   17000   -17485.673   -17485.673    -17638.73    -17638.73    296.10032    296.10032    44129.823    44129.823   -1607.9447   -1607.9447 
Loop time of 40.4915 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.134 ns/day, 11.248 hours/ns, 24.697 timesteps/s
31.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.709     | 39.709     | 39.709     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073481   | 0.073481   | 0.073481   |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.64659    | 0.64659    | 0.64659    |   0.0 |  1.60
Other   |            | 0.0628     |            |       |  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:  670996 ave 670996 max 670996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670996
Ave neighs/atom = 167.749
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.176722372235, Press = 4.9460168246142
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   -17485.673   -17485.673    -17638.73    -17638.73    296.10032    296.10032    44129.823    44129.823   -1607.9447   -1607.9447 
   18000   -17490.122   -17490.122   -17641.955   -17641.955    293.73082    293.73082    44087.106    44087.106   -263.12077   -263.12077 
Loop time of 40.8766 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.114 ns/day, 11.355 hours/ns, 24.464 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.155     | 40.155     | 40.155     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09321    | 0.09321    | 0.09321    |   0.0 |  0.23
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.53875    | 0.53875    | 0.53875    |   0.0 |  1.32
Other   |            | 0.08998    |            |       |  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:  670356 ave 670356 max 670356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670356
Ave neighs/atom = 167.589
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.154320467837, Press = 5.43542088815658
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   -17490.122   -17490.122   -17641.955   -17641.955    293.73082    293.73082    44087.106    44087.106   -263.12077   -263.12077 
   19000   -17494.887   -17494.887   -17643.049   -17643.049    286.62966    286.62966     44055.59     44055.59    645.32335    645.32335 
Loop time of 39.5057 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.187 ns/day, 10.974 hours/ns, 25.313 timesteps/s
32.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.745     | 38.745     | 38.745     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21352    | 0.21352    | 0.21352    |   0.0 |  0.54
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.48595    | 0.48595    | 0.48595    |   0.0 |  1.23
Other   |            | 0.06123    |            |       |  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:  671842 ave 671842 max 671842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671842
Ave neighs/atom = 167.96
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.054089334302, Press = 3.29475370398484
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   -17494.887   -17494.887   -17643.049   -17643.049    286.62966    286.62966     44055.59     44055.59    645.32335    645.32335 
   20000   -17489.411   -17489.411   -17644.201   -17644.201    299.45263    299.45263    44070.227    44070.227    235.33671    235.33671 
Loop time of 39.1787 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.205 ns/day, 10.883 hours/ns, 25.524 timesteps/s
32.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.62      | 38.62      | 38.62      |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19298    | 0.19298    | 0.19298    |   0.0 |  0.49
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.30468    | 0.30468    | 0.30468    |   0.0 |  0.78
Other   |            | 0.0614     |            |       |  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:  672428 ave 672428 max 672428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672428
Ave neighs/atom = 168.107
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.985149024799, Press = 1.84688212294425
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   -17489.411   -17489.411   -17644.201   -17644.201    299.45263    299.45263    44070.227    44070.227    235.33671    235.33671 
   21000   -17485.686   -17485.686   -17639.751   -17639.751    298.04973    298.04973    44116.978    44116.978   -1121.3405   -1121.3405 
Loop time of 38.4296 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.248 ns/day, 10.675 hours/ns, 26.022 timesteps/s
33.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.72      | 37.72      | 37.72      |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1544     | 0.1544     | 0.1544     |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51398    | 0.51398    | 0.51398    |   0.0 |  1.34
Other   |            | 0.04101    |            |       |  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:  672568 ave 672568 max 672568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672568
Ave neighs/atom = 168.142
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
44075.371203469

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0