# 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 3.5240105092525478*${_u_distance}
variable latticeconst_converted equal 3.5240105092525478*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52401050925255
Lattice spacing in x,y,z = 3.52401 3.52401 3.52401
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2401 35.2401 35.2401)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000475883 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_TehranchiCurtin_2010_NiH__MO_535504325462_003
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 43763.4533550221    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.4533550221/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.4533550221/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43763.4533550221/(1*1*${_u_distance})
variable      V0_metal equal 43763.4533550221/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43763.4533550221*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43763.4533550221 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.65
  ghost atom cutoff = 7.65
  binsize = 3.825, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.65
      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   -17970.383   -17970.383   -18111.578   -18111.578       273.15       273.15    43763.453    43763.453    3446.0812    3446.0812 
    1000   -17816.488   -17816.488   -17959.416   -17959.416      276.504      276.504    44221.883    44221.883   -117.00454   -117.00454 
Loop time of 36.5485 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.364 ns/day, 10.152 hours/ns, 27.361 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.904     | 35.904     | 35.904     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19312    | 0.19312    | 0.19312    |   0.0 |  0.53
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.38969    | 0.38969    | 0.38969    |   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:  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   -17816.488   -17816.488   -17959.416   -17959.416      276.504      276.504    44221.883    44221.883   -117.00454   -117.00454 
    2000   -17827.802   -17827.802   -17963.686   -17963.686    262.87673    262.87673    44223.704    44223.704   -811.82888   -811.82888 
Loop time of 35.6505 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.424 ns/day, 9.903 hours/ns, 28.050 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.03      | 35.03      | 35.03      |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11305    | 0.11305    | 0.11305    |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48614    | 0.48614    | 0.48614    |   0.0 |  1.36
Other   |            | 0.0216     |            |       |  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:  697402 ave 697402 max 697402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697402
Ave neighs/atom = 174.351
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   -17827.802   -17827.802   -17963.686   -17963.686    262.87673    262.87673    44223.704    44223.704   -811.82888   -811.82888 
    3000   -17824.331   -17824.331   -17969.215   -17969.215    280.28804    280.28804    44207.922    44207.922   -577.90991   -577.90991 
Loop time of 32.7637 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.637 ns/day, 9.101 hours/ns, 30.522 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.288     | 32.288     | 32.288     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11335    | 0.11335    | 0.11335    |   0.0 |  0.35
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.32123    | 0.32123    | 0.32123    |   0.0 |  0.98
Other   |            | 0.04151    |            |       |  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:  697988 ave 697988 max 697988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697988
Ave neighs/atom = 174.497
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   -17824.331   -17824.331   -17969.215   -17969.215    280.28804    280.28804    44207.922    44207.922   -577.90991   -577.90991 
    4000   -17825.094   -17825.094   -17967.347   -17967.347    275.19895    275.19895    44175.752    44175.752    901.17406    901.17406 
Loop time of 33.8833 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.550 ns/day, 9.412 hours/ns, 29.513 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.343     | 33.343     | 33.343     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093085   | 0.093085   | 0.093085   |   0.0 |  0.27
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.40578    | 0.40578    | 0.40578    |   0.0 |  1.20
Other   |            | 0.04136    |            |       |  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:  698260 ave 698260 max 698260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698260
Ave neighs/atom = 174.565
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   -17825.094   -17825.094   -17967.347   -17967.347    275.19895    275.19895    44175.752    44175.752    901.17406    901.17406 
    5000    -17826.78    -17826.78   -17966.186   -17966.186    269.69038    269.69038    44201.609    44201.609     -39.2604     -39.2604 
Loop time of 33.4492 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.583 ns/day, 9.291 hours/ns, 29.896 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.974     | 32.974     | 32.974     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093388   | 0.093388   | 0.093388   |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34067    | 0.34067    | 0.34067    |   0.0 |  1.02
Other   |            | 0.04139    |            |       |  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:  698624 ave 698624 max 698624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698624
Ave neighs/atom = 174.656
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.447373103092, Press = 488.833847592852
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    -17826.78    -17826.78   -17966.186   -17966.186    269.69038    269.69038    44201.609    44201.609     -39.2604     -39.2604 
    6000   -17823.521   -17823.521   -17964.406   -17964.406    272.55232    272.55232    44240.855    44240.855   -1487.2401   -1487.2401 
Loop time of 31.9546 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.704 ns/day, 8.876 hours/ns, 31.294 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.246     | 31.246     | 31.246     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092569   | 0.092569   | 0.092569   |   0.0 |  0.29
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.57476    | 0.57476    | 0.57476    |   0.0 |  1.80
Other   |            | 0.04128    |            |       |  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:  698360 ave 698360 max 698360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698360
Ave neighs/atom = 174.59
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.67274836634, Press = 18.4321479949205
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   -17823.521   -17823.521   -17964.406   -17964.406    272.55232    272.55232    44240.855    44240.855   -1487.2401   -1487.2401 
    7000   -17827.785   -17827.785   -17965.101   -17965.101    265.64773    265.64773    44200.362    44200.362    61.287229    61.287229 
Loop time of 31.5517 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.738 ns/day, 8.764 hours/ns, 31.694 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.024     | 31.024     | 31.024     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072598   | 0.072598   | 0.072598   |   0.0 |  0.23
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37417    | 0.37417    | 0.37417    |   0.0 |  1.19
Other   |            | 0.08137    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  697670 ave 697670 max 697670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697670
Ave neighs/atom = 174.417
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.000026210523, Press = -14.235780301341
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   -17827.785   -17827.785   -17965.101   -17965.101    265.64773    265.64773    44200.362    44200.362    61.287229    61.287229 
    8000   -17822.988   -17822.988   -17963.419   -17963.419    271.67304    271.67304    44141.438    44141.438    2617.0818    2617.0818 
Loop time of 32.841 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.631 ns/day, 9.123 hours/ns, 30.450 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.281     | 32.281     | 32.281     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17352    | 0.17352    | 0.17352    |   0.0 |  0.53
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36478    | 0.36478    | 0.36478    |   0.0 |  1.11
Other   |            | 0.02146    |            |       |  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:  697744 ave 697744 max 697744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697744
Ave neighs/atom = 174.436
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.997643688646, Press = 8.81389743064088
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   -17822.988   -17822.988   -17963.419   -17963.419    271.67304    271.67304    44141.438    44141.438    2617.0818    2617.0818 
    9000    -17825.69    -17825.69   -17966.585   -17966.585    272.57187    272.57187    44189.939    44189.939    393.78959    393.78959 
Loop time of 32.4552 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.662 ns/day, 9.015 hours/ns, 30.812 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.987     | 31.987     | 31.987     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071567   | 0.071567   | 0.071567   |   0.0 |  0.22
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35572    | 0.35572    | 0.35572    |   0.0 |  1.10
Other   |            | 0.04133    |            |       |  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:  698390 ave 698390 max 698390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698390
Ave neighs/atom = 174.597
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.023826914575, Press = 17.760782013666
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    -17825.69    -17825.69   -17966.585   -17966.585    272.57187    272.57187    44189.939    44189.939    393.78959    393.78959 
   10000   -17826.515   -17826.515   -17965.823   -17965.823    269.50017    269.50017    44225.578    44225.578   -996.57161   -996.57161 
Loop time of 31.8635 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.712 ns/day, 8.851 hours/ns, 31.384 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.224     | 31.224     | 31.224     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11287    | 0.11287    | 0.11287    |   0.0 |  0.35
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.46514    | 0.46514    | 0.46514    |   0.0 |  1.46
Other   |            | 0.06138    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  698166 ave 698166 max 698166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698166
Ave neighs/atom = 174.542
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.185104200463, Press = 2.436071731734
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   -17826.515   -17826.515   -17965.823   -17965.823    269.50017    269.50017    44225.578    44225.578   -996.57161   -996.57161 
   11000   -17823.782   -17823.782   -17968.101   -17968.101    279.19536    279.19536    44213.834    44213.834   -668.99333   -668.99333 
Loop time of 32.2819 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.676 ns/day, 8.967 hours/ns, 30.977 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.589     | 31.589     | 31.589     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18264    | 0.18264    | 0.18264    |   0.0 |  0.57
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39836    | 0.39836    | 0.39836    |   0.0 |  1.23
Other   |            | 0.1115     |            |       |  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:  697784 ave 697784 max 697784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697784
Ave neighs/atom = 174.446
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.262091590942, Press = 1.17221353704473
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   -17823.782   -17823.782   -17968.101   -17968.101    279.19536    279.19536    44213.834    44213.834   -668.99333   -668.99333 
   12000   -17830.899   -17830.899   -17970.706   -17970.706    270.46578    270.46578    44181.178    44181.178    297.41637    297.41637 
Loop time of 32.1055 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.691 ns/day, 8.918 hours/ns, 31.147 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.445     | 31.445     | 31.445     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11288    | 0.11288    | 0.11288    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48601    | 0.48601    | 0.48601    |   0.0 |  1.51
Other   |            | 0.06151    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  697872 ave 697872 max 697872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697872
Ave neighs/atom = 174.468
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.068162805369, Press = 1.75400259975465
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   -17830.899   -17830.899   -17970.706   -17970.706    270.46578    270.46578    44181.178    44181.178    297.41637    297.41637 
   13000   -17821.481   -17821.481   -17964.712   -17964.712    277.08956    277.08956    44185.424    44185.424    798.11803    798.11803 
Loop time of 33.1908 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.603 ns/day, 9.220 hours/ns, 30.129 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    | 32.662     | 32.662     | 32.662     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1529     | 0.1529     | 0.1529     |   0.0 |  0.46
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33465    | 0.33465    | 0.33465    |   0.0 |  1.01
Other   |            | 0.04173    |            |       |  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:  698352 ave 698352 max 698352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698352
Ave neighs/atom = 174.588
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.013903374225, Press = 4.33344486590452
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   -17821.481   -17821.481   -17964.712   -17964.712    277.08956    277.08956    44185.424    44185.424    798.11803    798.11803 
   14000   -17825.746   -17825.746   -17967.113   -17967.113     273.4851     273.4851    44218.131    44218.131   -811.30627   -811.30627 
Loop time of 32.7359 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.639 ns/day, 9.093 hours/ns, 30.548 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.197     | 32.197     | 32.197     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092936   | 0.092936   | 0.092936   |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40426    | 0.40426    | 0.40426    |   0.0 |  1.23
Other   |            | 0.04127    |            |       |  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:  698470 ave 698470 max 698470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698470
Ave neighs/atom = 174.618
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.975557156731, Press = 5.83292089294929
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   -17825.746   -17825.746   -17967.113   -17967.113     273.4851     273.4851    44218.131    44218.131   -811.30627   -811.30627 
   15000   -17824.009   -17824.009   -17967.264   -17967.264    277.13667    277.13667    44251.227    44251.227   -2070.0581   -2070.0581 
Loop time of 31.5226 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.741 ns/day, 8.756 hours/ns, 31.723 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.024     | 31.024     | 31.024     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11273    | 0.11273    | 0.11273    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36485    | 0.36485    | 0.36485    |   0.0 |  1.16
Other   |            | 0.02112    |            |       |  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:  698006 ave 698006 max 698006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698006
Ave neighs/atom = 174.501
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.850045816268, Press = -0.923552632748599
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   -17824.009   -17824.009   -17967.264   -17967.264    277.13667    277.13667    44251.227    44251.227   -2070.0581   -2070.0581 
   16000   -17828.276   -17828.276   -17969.436   -17969.436    273.08279    273.08279    44182.309    44182.309    383.84218    383.84218 
Loop time of 31.8051 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.717 ns/day, 8.835 hours/ns, 31.442 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.328     | 31.328     | 31.328     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12498    | 0.12498    | 0.12498    |   0.0 |  0.39
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3313     | 0.3313     | 0.3313     |   0.0 |  1.04
Other   |            | 0.02124    |            |       |  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:  697590 ave 697590 max 697590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697590
Ave neighs/atom = 174.398
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.894555544278, Press = -2.09723206886812
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   -17828.276   -17828.276   -17969.436   -17969.436    273.08279    273.08279    44182.309    44182.309    383.84218    383.84218 
   17000   -17823.535   -17823.535   -17965.784   -17965.784    275.19116    275.19116     44175.84     44175.84     1061.983     1061.983 
Loop time of 32.2787 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.677 ns/day, 8.966 hours/ns, 30.980 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.753     | 31.753     | 31.753     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13368    | 0.13368    | 0.13368    |   0.0 |  0.41
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32451    | 0.32451    | 0.32451    |   0.0 |  1.01
Other   |            | 0.06768    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  698438 ave 698438 max 698438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698438
Ave neighs/atom = 174.609
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.842055656559, Press = 2.77180767971804
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   -17823.535   -17823.535   -17965.784   -17965.784    275.19116    275.19116     44175.84     44175.84     1061.983     1061.983 
   18000   -17829.477   -17829.477   -17968.199   -17968.199    268.36589    268.36589    44199.297    44199.297   -185.48479   -185.48479 
Loop time of 32.7355 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.639 ns/day, 9.093 hours/ns, 30.548 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.165     | 32.165     | 32.165     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18318    | 0.18318    | 0.18318    |   0.0 |  0.56
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3656     | 0.3656     | 0.3656     |   0.0 |  1.12
Other   |            | 0.02137    |            |       |  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:  698038 ave 698038 max 698038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698038
Ave neighs/atom = 174.51
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.737949520312, Press = 3.76756166910796
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   -17829.477   -17829.477   -17968.199   -17968.199    268.36589    268.36589    44199.297    44199.297   -185.48479   -185.48479 
   19000   -17826.909   -17826.909   -17968.691   -17968.691    274.28703    274.28703    44214.731    44214.731   -794.06168   -794.06168 
Loop time of 32.4934 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.659 ns/day, 9.026 hours/ns, 30.775 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.842     | 31.842     | 31.842     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13508    | 0.13508    | 0.13508    |   0.0 |  0.42
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.43443    | 0.43443    | 0.43443    |   0.0 |  1.34
Other   |            | 0.08178    |            |       |  0.25

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:  698292 ave 698292 max 698292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698292
Ave neighs/atom = 174.573
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.713129425437, Press = 2.20485502356666
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   -17826.909   -17826.909   -17968.691   -17968.691    274.28703    274.28703    44214.731    44214.731   -794.06168   -794.06168 
   20000   -17823.073   -17823.073    -17965.27    -17965.27    275.08901    275.08901    44222.083    44222.083    -743.6072    -743.6072 
Loop time of 31.8 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.717 ns/day, 8.833 hours/ns, 31.447 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.302     | 31.302     | 31.302     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11246    | 0.11246    | 0.11246    |   0.0 |  0.35
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.36399    | 0.36399    | 0.36399    |   0.0 |  1.14
Other   |            | 0.0211     |            |       |  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:  697870 ave 697870 max 697870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697870
Ave neighs/atom = 174.468
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.745206672772, Press = 0.99543709966741
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   -17823.073   -17823.073    -17965.27    -17965.27    275.08901    275.08901    44222.083    44222.083    -743.6072    -743.6072 
   21000   -17824.906   -17824.906   -17969.318   -17969.318    279.37436    279.37436    44203.795    44203.795   -369.27137   -369.27137 
Loop time of 28.3434 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.048 ns/day, 7.873 hours/ns, 35.282 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.945     | 27.945     | 27.945     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052473   | 0.052473   | 0.052473   |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30434    | 0.30434    | 0.30434    |   0.0 |  1.07
Other   |            | 0.04134    |            |       |  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:  697564 ave 697564 max 697564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697564
Ave neighs/atom = 174.391
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.875806049064, Press = 0.535625677880048
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   -17824.906   -17824.906   -17969.318   -17969.318    279.37436    279.37436    44203.795    44203.795   -369.27137   -369.27137 
   22000   -17824.062   -17824.062   -17964.103   -17964.103    270.91832    270.91832    44202.556    44202.556    104.55796    104.55796 
Loop time of 26.1987 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.298 ns/day, 7.277 hours/ns, 38.170 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.761     | 25.761     | 25.761     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07212    | 0.07212    | 0.07212    |   0.0 |  0.28
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.32448    | 0.32448    | 0.32448    |   0.0 |  1.24
Other   |            | 0.04138    |            |       |  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:  698306 ave 698306 max 698306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698306
Ave neighs/atom = 174.577
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.880294343417, Press = 1.16269910847147
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   -17824.062   -17824.062   -17964.103   -17964.103    270.91832    270.91832    44202.556    44202.556    104.55796    104.55796 
   23000   -17823.923   -17823.923   -17963.904   -17963.904    270.80284    270.80284    44193.652    44193.652     485.6158     485.6158 
Loop time of 28.579 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.023 ns/day, 7.939 hours/ns, 34.991 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.161     | 28.161     | 28.161     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092831   | 0.092831   | 0.092831   |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30363    | 0.30363    | 0.30363    |   0.0 |  1.06
Other   |            | 0.02114    |            |       |  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:  697866 ave 697866 max 697866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697866
Ave neighs/atom = 174.466
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.008765233298, Press = 0.752372684679205
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   -17823.923   -17823.923   -17963.904   -17963.904    270.80284    270.80284    44193.652    44193.652     485.6158     485.6158 
   24000   -17822.935   -17822.935   -17964.746   -17964.746    274.34275    274.34275     44203.24     44203.24    73.675617    73.675617 
Loop time of 27.0572 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.193 ns/day, 7.516 hours/ns, 36.959 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.559     | 26.559     | 26.559     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09268    | 0.09268    | 0.09268    |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36464    | 0.36464    | 0.36464    |   0.0 |  1.35
Other   |            | 0.04129    |            |       |  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:  697782 ave 697782 max 697782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697782
Ave neighs/atom = 174.446
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.038984924033, Press = 1.54760381052428
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   -17822.935   -17822.935   -17964.746   -17964.746    274.34275    274.34275     44203.24     44203.24    73.675617    73.675617 
   25000   -17828.061   -17828.061   -17966.886   -17966.886    268.56765    268.56765     44235.63     44235.63   -1548.8757   -1548.8757 
Loop time of 28.4342 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.039 ns/day, 7.898 hours/ns, 35.169 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.987     | 27.987     | 27.987     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13234    | 0.13234    | 0.13234    |   0.0 |  0.47
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.29355    | 0.29355    | 0.29355    |   0.0 |  1.03
Other   |            | 0.02122    |            |       |  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:  697948 ave 697948 max 697948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697948
Ave neighs/atom = 174.487
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.000623077812, Press = 1.53109837071251
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   -17828.061   -17828.061   -17966.886   -17966.886    268.56765    268.56765     44235.63     44235.63   -1548.8757   -1548.8757 
   26000   -17825.086   -17825.086   -17966.509   -17966.509    273.59394    273.59394    44226.845    44226.845   -1098.0306   -1098.0306 
Loop time of 26.5081 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.259 ns/day, 7.363 hours/ns, 37.724 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.139     | 26.139     | 26.139     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067983   | 0.067983   | 0.067983   |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23984    | 0.23984    | 0.23984    |   0.0 |  0.90
Other   |            | 0.06131    |            |       |  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:  697974 ave 697974 max 697974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697974
Ave neighs/atom = 174.494
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.967052454964, Press = -1.62582835524806
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   -17825.086   -17825.086   -17966.509   -17966.509    273.59394    273.59394    44226.845    44226.845   -1098.0306   -1098.0306 
   27000   -17822.259   -17822.259   -17964.707   -17964.707    275.57439    275.57439    44173.535    44173.535    1282.0497    1282.0497 
Loop time of 26.7077 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.235 ns/day, 7.419 hours/ns, 37.442 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.291     | 26.291     | 26.291     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07205    | 0.07205    | 0.07205    |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32335    | 0.32335    | 0.32335    |   0.0 |  1.21
Other   |            | 0.02113    |            |       |  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:  697740 ave 697740 max 697740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697740
Ave neighs/atom = 174.435
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.928421588049, Press = -0.371305411856618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17822.259   -17822.259   -17964.707   -17964.707    275.57439    275.57439    44173.535    44173.535    1282.0497    1282.0497 
   28000   -17825.742   -17825.742   -17966.925   -17966.925     273.1298     273.1298    44176.129    44176.129    924.15872    924.15872 
Loop time of 26.6425 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.243 ns/day, 7.401 hours/ns, 37.534 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.216     | 26.216     | 26.216     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052258   | 0.052258   | 0.052258   |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35271    | 0.35271    | 0.35271    |   0.0 |  1.32
Other   |            | 0.02137    |            |       |  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:  698214 ave 698214 max 698214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698214
Ave neighs/atom = 174.554
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.930036193106, Press = 2.06130485958336
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 
   28000   -17825.742   -17825.742   -17966.925   -17966.925     273.1298     273.1298    44176.129    44176.129    924.15872    924.15872 
   29000   -17823.146   -17823.146    -17965.61    -17965.61     275.6065     275.6065    44222.821    44222.821   -837.54799   -837.54799 
Loop time of 26.946 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.206 ns/day, 7.485 hours/ns, 37.111 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.446     | 26.446     | 26.446     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092876   | 0.092876   | 0.092876   |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38544    | 0.38544    | 0.38544    |   0.0 |  1.43
Other   |            | 0.02161    |            |       |  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:  698360 ave 698360 max 698360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698360
Ave neighs/atom = 174.59
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.963088077297, Press = 1.59559554100669
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 
   29000   -17823.146   -17823.146    -17965.61    -17965.61     275.6065     275.6065    44222.821    44222.821   -837.54799   -837.54799 
   30000   -17825.936   -17825.936   -17968.312   -17968.312    275.43577    275.43577    44228.649    44228.649   -1285.5591   -1285.5591 
Loop time of 26.82 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.221 ns/day, 7.450 hours/ns, 37.286 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.373     | 26.373     | 26.373     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072273   | 0.072273   | 0.072273   |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31322    | 0.31322    | 0.31322    |   0.0 |  1.17
Other   |            | 0.06135    |            |       |  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:  697838 ave 697838 max 697838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697838
Ave neighs/atom = 174.459
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
44199.8242161127

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0