# 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 4.128871455788613*${_u_distance}
variable latticeconst_converted equal 4.128871455788613*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.12887145578861
Lattice spacing in x,y,z = 4.12887 4.12887 4.12887
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (41.2887 41.2887 41.2887)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000370979 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 70387.264381338    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 70387.264381338/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 70387.264381338/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 70387.264381338/(1*1*${_u_distance})
variable      V0_metal equal 70387.264381338/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 70387.264381338*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 70387.264381338 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 = 9.2
  ghost atom cutoff = 9.2
  binsize = 4.6, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.241 | 6.241 | 6.241 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14705.041   -14705.041   -14856.574   -14856.574       293.15       293.15    70387.264    70387.264    2299.5091    2299.5091 
    1000   -14540.283   -14540.283   -14692.981   -14692.981    295.40421    295.40421    71256.064    71256.064    565.62534    565.62534 
Loop time of 72.6633 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.189 ns/day, 20.184 hours/ns, 13.762 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    | 71.975     | 71.975     | 71.975     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10393    | 0.10393    | 0.10393    |   0.0 |  0.14
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.50199    | 0.50199    | 0.50199    |   0.0 |  0.69
Other   |            | 0.08201    |            |       |  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:  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   -14540.283   -14540.283   -14692.981   -14692.981    295.40421    295.40421    71256.064    71256.064    565.62534    565.62534 
    2000   -14552.717   -14552.717   -14704.931   -14704.931    294.46859    294.46859    71265.267    71265.267   -236.58991   -236.58991 
Loop time of 73.0689 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.182 ns/day, 20.297 hours/ns, 13.686 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.257     | 72.257     | 72.257     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23658    | 0.23658    | 0.23658    |   0.0 |  0.32
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.53269    | 0.53269    | 0.53269    |   0.0 |  0.73
Other   |            | 0.04215    |            |       |  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:  734358 ave 734358 max 734358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734358
Ave neighs/atom = 183.589
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 = 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   -14552.717   -14552.717   -14704.931   -14704.931    294.46859    294.46859    71265.267    71265.267   -236.58991   -236.58991 
    3000   -14547.218   -14547.218   -14701.392   -14701.392    298.26135    298.26135    71268.911    71268.911    14.824646    14.824646 
Loop time of 73.269 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.179 ns/day, 20.352 hours/ns, 13.648 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.573     | 72.573     | 72.573     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15417    | 0.15417    | 0.15417    |   0.0 |  0.21
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.50003    | 0.50003    | 0.50003    |   0.0 |  0.68
Other   |            | 0.04166    |            |       |  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:  733476 ave 733476 max 733476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733476
Ave neighs/atom = 183.369
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   -14547.218   -14547.218   -14701.392   -14701.392    298.26135    298.26135    71268.911    71268.911    14.824646    14.824646 
    4000    -14548.36    -14548.36   -14698.632   -14698.632    290.71233    290.71233    71241.221    71241.221    524.26873    524.26873 
Loop time of 70.9563 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.218 ns/day, 19.710 hours/ns, 14.093 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.375     | 70.375     | 70.375     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17328    | 0.17328    | 0.17328    |   0.0 |  0.24
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.36641    | 0.36641    | 0.36641    |   0.0 |  0.52
Other   |            | 0.0416     |            |       |  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:  733644 ave 733644 max 733644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733644
Ave neighs/atom = 183.411
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    -14548.36    -14548.36   -14698.632   -14698.632    290.71233    290.71233    71241.221    71241.221    524.26873    524.26873 
    5000   -14549.352   -14549.352   -14703.542   -14703.542    298.29141    298.29141    71274.986    71274.986    -281.5133    -281.5133 
Loop time of 69.5051 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.243 ns/day, 19.307 hours/ns, 14.387 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.982     | 68.982     | 68.982     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12376    | 0.12376    | 0.12376    |   0.0 |  0.18
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33775    | 0.33775    | 0.33775    |   0.0 |  0.49
Other   |            | 0.06183    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  733984 ave 733984 max 733984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733984
Ave neighs/atom = 183.496
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 = 294.170553540685, Press = -516.676669922556
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   -14549.352   -14549.352   -14703.542   -14703.542    298.29141    298.29141    71274.986    71274.986    -281.5133    -281.5133 
    6000   -14546.058   -14546.058    -14699.16    -14699.16    296.18524    296.18524    71372.512    71372.512   -1388.7448   -1388.7448 
Loop time of 71.7811 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.204 ns/day, 19.939 hours/ns, 13.931 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.178     | 71.178     | 71.178     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13352    | 0.13352    | 0.13352    |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4274     | 0.4274     | 0.4274     |   0.0 |  0.60
Other   |            | 0.04172    |            |       |  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:  733322 ave 733322 max 733322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733322
Ave neighs/atom = 183.331
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 = 292.533836307598, Press = -36.9009833335441
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   -14546.058   -14546.058    -14699.16    -14699.16    296.18524    296.18524    71372.512    71372.512   -1388.7448   -1388.7448 
    7000   -14551.956   -14551.956   -14700.802   -14700.802    287.95114    287.95114    71350.469    71350.469   -1239.4549   -1239.4549 
Loop time of 66.0454 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.308 ns/day, 18.346 hours/ns, 15.141 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.561     | 65.561     | 65.561     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17495    | 0.17495    | 0.17495    |   0.0 |  0.26
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24746    | 0.24746    | 0.24746    |   0.0 |  0.37
Other   |            | 0.0618     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  732884 ave 732884 max 732884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732884
Ave neighs/atom = 183.221
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 = 293.024506307989, Press = -3.27043460528838
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   -14551.956   -14551.956   -14700.802   -14700.802    287.95114    287.95114    71350.469    71350.469   -1239.4549   -1239.4549 
    8000   -14545.965   -14545.965   -14698.369   -14698.369    294.83488    294.83488    71284.877    71284.877   -132.65148   -132.65148 
Loop time of 62.8755 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.374 ns/day, 17.465 hours/ns, 15.904 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.286     | 62.286     | 62.286     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15442    | 0.15442    | 0.15442    |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37359    | 0.37359    | 0.37359    |   0.0 |  0.59
Other   |            | 0.06181    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  732794 ave 732794 max 732794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732794
Ave neighs/atom = 183.198
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 = 293.229989565932, Press = 1.14985376419515
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   -14545.965   -14545.965   -14698.369   -14698.369    294.83488    294.83488    71284.877    71284.877   -132.65148   -132.65148 
    9000   -14549.432   -14549.432    -14699.89    -14699.89    291.07131    291.07131    71227.883    71227.883    576.79788    576.79788 
Loop time of 63.1933 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.367 ns/day, 17.554 hours/ns, 15.824 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.607     | 62.607     | 62.607     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13397    | 0.13397    | 0.13397    |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41385    | 0.41385    | 0.41385    |   0.0 |  0.65
Other   |            | 0.03803    |            |       |  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:  733544 ave 733544 max 733544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733544
Ave neighs/atom = 183.386
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 = 293.461669863927, Press = -1.82773931337702
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   -14549.432   -14549.432    -14699.89    -14699.89    291.07131    291.07131    71227.883    71227.883    576.79788    576.79788 
   10000   -14545.297   -14545.297   -14699.439   -14699.439     298.1982     298.1982     71251.94     71251.94    296.97552    296.97552 
Loop time of 69.0866 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.251 ns/day, 19.191 hours/ns, 14.475 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.479     | 68.479     | 68.479     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14417    | 0.14417    | 0.14417    |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38214    | 0.38214    | 0.38214    |   0.0 |  0.55
Other   |            | 0.08175    |            |       |  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:  734188 ave 734188 max 734188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734188
Ave neighs/atom = 183.547
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 = 293.717909937952, Press = -4.18785424061818
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   -14545.297   -14545.297   -14699.439   -14699.439     298.1982     298.1982     71251.94     71251.94    296.97552    296.97552 
   11000   -14551.584   -14551.584   -14701.941   -14701.941    290.87552    290.87552    71267.737    71267.737   -104.35334   -104.35334 
Loop time of 66.2488 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.304 ns/day, 18.402 hours/ns, 15.095 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.629     | 65.629     | 65.629     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14451    | 0.14451    | 0.14451    |   0.0 |  0.22
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.4337     | 0.4337     | 0.4337     |   0.0 |  0.65
Other   |            | 0.04177    |            |       |  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:  733816 ave 733816 max 733816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733816
Ave neighs/atom = 183.454
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 = 293.514365804306, Press = -6.98074160165973
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   -14551.584   -14551.584   -14701.941   -14701.941    290.87552    290.87552    71267.737    71267.737   -104.35334   -104.35334 
   12000   -14548.195   -14548.195   -14699.019   -14699.019    291.77817    291.77817    71364.483    71364.483   -1311.0501   -1311.0501 
Loop time of 66.4862 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.300 ns/day, 18.468 hours/ns, 15.041 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.961     | 65.961     | 65.961     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12876    | 0.12876    | 0.12876    |   0.0 |  0.19
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.37415    | 0.37415    | 0.37415    |   0.0 |  0.56
Other   |            | 0.02214    |            |       |  0.03

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:  733506 ave 733506 max 733506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733506
Ave neighs/atom = 183.376
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 = 293.413451874082, Press = -8.43466740336984
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   -14548.195   -14548.195   -14699.019   -14699.019    291.77817    291.77817    71364.483    71364.483   -1311.0501   -1311.0501 
   13000   -14550.215   -14550.215   -14699.803   -14699.803    289.38638    289.38638    71355.039    71355.039   -1286.1202   -1286.1202 
Loop time of 75.2655 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.148 ns/day, 20.907 hours/ns, 13.286 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    | 74.775     | 74.775     | 74.775     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13512    | 0.13512    | 0.13512    |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31285    | 0.31285    | 0.31285    |   0.0 |  0.42
Other   |            | 0.0421     |            |       |  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:  732860 ave 732860 max 732860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732860
Ave neighs/atom = 183.215
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 = 293.161487821279, Press = -1.74788463185545
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   -14550.215   -14550.215   -14699.803   -14699.803    289.38638    289.38638    71355.039    71355.039   -1286.1202   -1286.1202 
   14000   -14549.717   -14549.717   -14701.236   -14701.236    293.12508    293.12508    71300.139    71300.139    -506.2528    -506.2528 
Loop time of 73.8088 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.171 ns/day, 20.502 hours/ns, 13.549 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.234     | 73.234     | 73.234     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10468    | 0.10468    | 0.10468    |   0.0 |  0.14
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.37749    | 0.37749    | 0.37749    |   0.0 |  0.51
Other   |            | 0.09286    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  732676 ave 732676 max 732676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732676
Ave neighs/atom = 183.169
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 = 293.137520558377, Press = -0.580891375113482
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   -14549.717   -14549.717   -14701.236   -14701.236    293.12508    293.12508    71300.139    71300.139    -506.2528    -506.2528 
   15000   -14549.758   -14549.758   -14697.604   -14697.604    286.01972    286.01972      71279.2      71279.2   -38.363579   -38.363579 
Loop time of 72.8682 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.186 ns/day, 20.241 hours/ns, 13.723 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.236     | 72.236     | 72.236     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13867    | 0.13867    | 0.13867    |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37191    | 0.37191    | 0.37191    |   0.0 |  0.51
Other   |            | 0.1218     |            |       |  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:  733434 ave 733434 max 733434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733434
Ave neighs/atom = 183.358
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 = 292.92589609733, Press = -0.259906700305982
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   -14549.758   -14549.758   -14697.604   -14697.604    286.01972    286.01972      71279.2      71279.2   -38.363579   -38.363579 
   16000   -14551.697   -14551.697    -14702.11    -14702.11    290.98396    290.98396    71264.663    71264.663   -31.497145   -31.497145 
Loop time of 68.578 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.260 ns/day, 19.049 hours/ns, 14.582 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.062     | 68.062     | 68.062     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1068     | 0.1068     | 0.1068     |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34697    | 0.34697    | 0.34697    |   0.0 |  0.51
Other   |            | 0.06218    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  733704 ave 733704 max 733704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733704
Ave neighs/atom = 183.426
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 = 292.963671947834, Press = -1.05398301985519
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   -14551.697   -14551.697    -14702.11    -14702.11    290.98396    290.98396    71264.663    71264.663   -31.497145   -31.497145 
   17000   -14546.656   -14546.656   -14700.087   -14700.087    296.82341    296.82341    71245.317    71245.317    333.70979    333.70979 
Loop time of 63.9652 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.351 ns/day, 17.768 hours/ns, 15.633 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.375     | 63.375     | 63.375     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2153     | 0.2153     | 0.2153     |   0.0 |  0.34
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31277    | 0.31277    | 0.31277    |   0.0 |  0.49
Other   |            | 0.06209    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  733732 ave 733732 max 733732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733732
Ave neighs/atom = 183.433
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 = 292.869446430647, Press = -0.146100487017469
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   -14546.656   -14546.656   -14700.087   -14700.087    296.82341    296.82341    71245.317    71245.317    333.70979    333.70979 
   18000   -14548.459   -14548.459    -14699.92    -14699.92    293.01205    293.01205     71175.39     71175.39    1395.5272    1395.5272 
Loop time of 64.9932 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.329 ns/day, 18.054 hours/ns, 15.386 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.465     | 64.465     | 64.465     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12452    | 0.12452    | 0.12452    |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36209    | 0.36209    | 0.36209    |   0.0 |  0.56
Other   |            | 0.04201    |            |       |  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:  733938 ave 733938 max 733938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733938
Ave neighs/atom = 183.484
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 = 292.766133412431, Press = -1.67669584426168
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   -14548.459   -14548.459    -14699.92    -14699.92    293.01205    293.01205     71175.39     71175.39    1395.5272    1395.5272 
   19000   -14551.134   -14551.134   -14701.273   -14701.273    290.45396    290.45396    71218.179    71218.179    685.31872    685.31872 
Loop time of 60.3377 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.432 ns/day, 16.760 hours/ns, 16.573 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.728     | 59.728     | 59.728     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17567    | 0.17567    | 0.17567    |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37221    | 0.37221    | 0.37221    |   0.0 |  0.62
Other   |            | 0.06208    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  734316 ave 734316 max 734316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734316
Ave neighs/atom = 183.579
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 = 292.712902397865, Press = -3.11391112058814
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   -14551.134   -14551.134   -14701.273   -14701.273    290.45396    290.45396    71218.179    71218.179    685.31872    685.31872 
   20000   -14552.754   -14552.754   -14700.026   -14700.026    284.90633    284.90633    71265.695    71265.695   -18.977887   -18.977887 
Loop time of 57.4542 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.504 ns/day, 15.959 hours/ns, 17.405 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.926     | 56.926     | 56.926     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11481    | 0.11481    | 0.11481    |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37138    | 0.37138    | 0.37138    |   0.0 |  0.65
Other   |            | 0.0421     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  734164 ave 734164 max 734164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734164
Ave neighs/atom = 183.541
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 = 292.777554784297, Press = -2.77434362158362
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   -14552.754   -14552.754   -14700.026   -14700.026    284.90633    284.90633    71265.695    71265.695   -18.977887   -18.977887 
   21000   -14548.231   -14548.231   -14698.505   -14698.505    290.71499    290.71499    71293.093    71293.093   -195.69559   -195.69559 
Loop time of 57.1494 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.512 ns/day, 15.875 hours/ns, 17.498 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.55      | 56.55      | 56.55      |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17581    | 0.17581    | 0.17581    |   0.0 |  0.31
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.36173    | 0.36173    | 0.36173    |   0.0 |  0.63
Other   |            | 0.06186    |            |       |  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:  733682 ave 733682 max 733682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733682
Ave neighs/atom = 183.421
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 = 292.795202235648, Press = -1.07636770994504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -14548.231   -14548.231   -14698.505   -14698.505    290.71499    290.71499    71293.093    71293.093   -195.69559   -195.69559 
   22000     -14549.7     -14549.7   -14701.842   -14701.842    294.33058    294.33058    71260.727    71260.727    81.370917    81.370917 
Loop time of 54.5628 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.583 ns/day, 15.156 hours/ns, 18.327 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.121     | 54.121     | 54.121     |   0.0 | 99.19
Neigh   | 0.018752   | 0.018752   | 0.018752   |   0.0 |  0.03
Comm    | 0.094986   | 0.094986   | 0.094986   |   0.0 |  0.17
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.28642    | 0.28642    | 0.28642    |   0.0 |  0.52
Other   |            | 0.04193    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  733610 ave 733610 max 733610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733610
Ave neighs/atom = 183.403
Neighbor list builds = 1
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 = 292.822651538134, Press = -0.767866378290922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000     -14549.7     -14549.7   -14701.842   -14701.842    294.33058    294.33058    71260.727    71260.727    81.370917    81.370917 
   23000    -14545.49    -14545.49   -14698.515   -14698.515    296.03801    296.03801    71245.198    71245.198    484.29245    484.29245 
Loop time of 54.2996 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.591 ns/day, 15.083 hours/ns, 18.416 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.648     | 53.648     | 53.648     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094549   | 0.094549   | 0.094549   |   0.0 |  0.17
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.53375    | 0.53375    | 0.53375    |   0.0 |  0.98
Other   |            | 0.02285    |            |       |  0.04

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:  733558 ave 733558 max 733558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733558
Ave neighs/atom = 183.389
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 = 292.949946788813, Press = -1.25667690411929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -14545.49    -14545.49   -14698.515   -14698.515    296.03801    296.03801    71245.198    71245.198    484.29245    484.29245 
   24000   -14547.258   -14547.258   -14700.483   -14700.483    296.42358    296.42358    71260.673    71260.673    84.004593    84.004593 
Loop time of 52.6477 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.641 ns/day, 14.624 hours/ns, 18.994 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.258     | 52.258     | 52.258     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074867   | 0.074867   | 0.074867   |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29254    | 0.29254    | 0.29254    |   0.0 |  0.56
Other   |            | 0.02176    |            |       |  0.04

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:  734198 ave 734198 max 734198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734198
Ave neighs/atom = 183.549
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 = 292.979071568777, Press = -1.72978392632163
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -14547.258   -14547.258   -14700.483   -14700.483    296.42358    296.42358    71260.673    71260.673    84.004593    84.004593 
   25000     -14548.6     -14548.6   -14700.005   -14700.005    292.90257    292.90257    71306.106    71306.106     -523.108     -523.108 
Loop time of 54.3996 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.588 ns/day, 15.111 hours/ns, 18.382 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.023     | 54.023     | 54.023     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11414    | 0.11414    | 0.11414    |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24105    | 0.24105    | 0.24105    |   0.0 |  0.44
Other   |            | 0.02156    |            |       |  0.04

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:  733760 ave 733760 max 733760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733760
Ave neighs/atom = 183.44
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 = 292.964927106189, Press = -2.68784152583702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000     -14548.6     -14548.6   -14700.005   -14700.005    292.90257    292.90257    71306.106    71306.106     -523.108     -523.108 
   26000   -14543.957   -14543.957   -14697.434   -14697.434    296.91158    296.91158    71395.707    71395.707   -1665.8619   -1665.8619 
Loop time of 60.6799 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.424 ns/day, 16.856 hours/ns, 16.480 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.052     | 60.052     | 60.052     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14438    | 0.14438    | 0.14438    |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38141    | 0.38141    | 0.38141    |   0.0 |  0.63
Other   |            | 0.102      |            |       |  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:  733394 ave 733394 max 733394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733394
Ave neighs/atom = 183.349
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 = 293.076600289473, Press = -1.55274214193841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -14543.957   -14543.957   -14697.434   -14697.434    296.91158    296.91158    71395.707    71395.707   -1665.8619   -1665.8619 
   27000   -14546.546   -14546.546   -14698.287   -14698.287    293.55306    293.55306    71347.309    71347.309    -1028.055    -1028.055 
Loop time of 65.7946 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.313 ns/day, 18.276 hours/ns, 15.199 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.075     | 65.075     | 65.075     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27513    | 0.27513    | 0.27513    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42302    | 0.42302    | 0.42302    |   0.0 |  0.64
Other   |            | 0.02155    |            |       |  0.03

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:  732308 ave 732308 max 732308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732308
Ave neighs/atom = 183.077
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"
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
71269.3570127939

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0