# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5196183800697343*${_u_distance}
variable latticeconst_converted equal 3.5196183800697343*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51961838006973
Lattice spacing in x,y,z = 3.51962 3.51962 3.51962
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.1962 35.1962 35.1962)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000494003 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_Ni__MO_110256178378_005
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43600.024267085    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43600.024267085/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43600.024267085/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43600.024267085/(1*1*${_u_distance})
variable      V0_metal equal 43600.024267085/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43600.024267085*1000

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

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

variable temp_converted equal 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 = 7.56501
  ghost atom cutoff = 7.56501
  binsize = 3.7825, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.56501
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17658.795   -17658.795   -17799.989   -17799.989       273.15       273.15    43600.024    43600.024    3499.2812    3499.2812 
    1000   -17503.873   -17503.873   -17654.783   -17654.783    291.94549    291.94549    44020.554    44020.554    957.38597    957.38597 
Loop time of 35.6028 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.427 ns/day, 9.890 hours/ns, 28.088 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.988     | 34.988     | 34.988     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11251    | 0.11251    | 0.11251    |   0.0 |  0.32
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.42046    | 0.42046    | 0.42046    |   0.0 |  1.18
Other   |            | 0.08159    |            |       |  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:  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   -17503.873   -17503.873   -17654.783   -17654.783    291.94549    291.94549    44020.554    44020.554    957.38597    957.38597 
    2000   -17516.724   -17516.724   -17654.732   -17654.732    266.98442    266.98442    44003.092    44003.092    1268.1231    1268.1231 
Loop time of 33.4587 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.582 ns/day, 9.294 hours/ns, 29.888 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.901     | 32.901     | 32.901     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099213   | 0.099213   | 0.099213   |   0.0 |  0.30
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.43685    | 0.43685    | 0.43685    |   0.0 |  1.31
Other   |            | 0.02174    |            |       |  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:  675526 ave 675526 max 675526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675526
Ave neighs/atom = 168.881
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   -17516.724   -17516.724   -17654.732   -17654.732    266.98442    266.98442    44003.092    44003.092    1268.1231    1268.1231 
    3000   -17511.193   -17511.193   -17652.851   -17652.851    274.04747    274.04747    44035.912    44035.912    380.96922    380.96922 
Loop time of 36.8837 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.342 ns/day, 10.245 hours/ns, 27.112 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.289     | 36.289     | 36.289     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13274    | 0.13274    | 0.13274    |   0.0 |  0.36
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.42034    | 0.42034    | 0.42034    |   0.0 |  1.14
Other   |            | 0.0418     |            |       |  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:  675596 ave 675596 max 675596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675596
Ave neighs/atom = 168.899
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   -17511.193   -17511.193   -17652.851   -17652.851    274.04747    274.04747    44035.912    44035.912    380.96922    380.96922 
    4000   -17513.349   -17513.349    -17651.36    -17651.36    266.99147    266.99147    44054.079    44054.079   -349.36082   -349.36082 
Loop time of 35.8013 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.413 ns/day, 9.945 hours/ns, 27.932 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.265     | 35.265     | 35.265     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19395    | 0.19395    | 0.19395    |   0.0 |  0.54
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.32058    | 0.32058    | 0.32058    |   0.0 |  0.90
Other   |            | 0.02147    |            |       |  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:  675192 ave 675192 max 675192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675192
Ave neighs/atom = 168.798
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   -17513.349   -17513.349    -17651.36    -17651.36    266.99147    266.99147    44054.079    44054.079   -349.36082   -349.36082 
    5000   -17512.477   -17512.477   -17655.934   -17655.934     277.5276     277.5276     44071.53     44071.53    -1353.971    -1353.971 
Loop time of 35.5884 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.428 ns/day, 9.886 hours/ns, 28.099 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.857     | 34.857     | 34.857     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13309    | 0.13309    | 0.13309    |   0.0 |  0.37
Output  | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 |   0.0 |  0.00
Modify  | 0.5044     | 0.5044     | 0.5044     |   0.0 |  1.42
Other   |            | 0.09372    |            |       |  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:  673664 ave 673664 max 673664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673664
Ave neighs/atom = 168.416
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 = 276.442147057372, Press = -35.8125773316379
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   -17512.477   -17512.477   -17655.934   -17655.934     277.5276     277.5276     44071.53     44071.53    -1353.971    -1353.971 
    6000   -17511.872   -17511.872   -17659.204   -17659.204    285.02375    285.02375    44082.361    44082.361   -2065.7327   -2065.7327 
Loop time of 36.536 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.365 ns/day, 10.149 hours/ns, 27.370 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.746     | 35.746     | 35.746     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16801    | 0.16801    | 0.16801    |   0.0 |  0.46
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.56086    | 0.56086    | 0.56086    |   0.0 |  1.54
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:  673986 ave 673986 max 673986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673986
Ave neighs/atom = 168.496
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 = 272.827065954601, Press = -25.172685318649
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   -17511.872   -17511.872   -17659.204   -17659.204    285.02375    285.02375    44082.361    44082.361   -2065.7327   -2065.7327 
    7000   -17515.171   -17515.171   -17654.382   -17654.382     269.3129     269.3129    44074.889    44074.889   -1420.1251   -1420.1251 
Loop time of 35.6069 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.426 ns/day, 9.891 hours/ns, 28.084 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.807     | 34.807     | 34.807     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17355    | 0.17355    | 0.17355    |   0.0 |  0.49
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.54495    | 0.54495    | 0.54495    |   0.0 |  1.53
Other   |            | 0.08175    |            |       |  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:  673842 ave 673842 max 673842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673842
Ave neighs/atom = 168.46
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 = 273.259334521793, Press = -26.0238736232741
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   -17515.171   -17515.171   -17654.382   -17654.382     269.3129     269.3129    44074.889    44074.889   -1420.1251   -1420.1251 
    8000   -17510.535   -17510.535   -17654.118   -17654.118     277.7712     277.7712    44058.561    44058.561   -630.05171   -630.05171 
Loop time of 36.4067 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.373 ns/day, 10.113 hours/ns, 27.467 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.636     | 35.636     | 35.636     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23324    | 0.23324    | 0.23324    |   0.0 |  0.64
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4554     | 0.4554     | 0.4554     |   0.0 |  1.25
Other   |            | 0.08151    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  673200 ave 673200 max 673200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673200
Ave neighs/atom = 168.3
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 = 273.110594695978, Press = -10.1787146458332
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   -17510.535   -17510.535   -17654.118   -17654.118     277.7712     277.7712    44058.561    44058.561   -630.05171   -630.05171 
    9000   -17512.826   -17512.826   -17653.771   -17653.771    272.66906    272.66906    44036.963    44036.963    184.06002    184.06002 
Loop time of 36.195 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.387 ns/day, 10.054 hours/ns, 27.628 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.577     | 35.577     | 35.577     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073165   | 0.073165   | 0.073165   |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48372    | 0.48372    | 0.48372    |   0.0 |  1.34
Other   |            | 0.06157    |            |       |  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:  674560 ave 674560 max 674560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674560
Ave neighs/atom = 168.64
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 = 272.912630918248, Press = -3.88700265488383
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   -17512.826   -17512.826   -17653.771   -17653.771    272.66906    272.66906    44036.963    44036.963    184.06002    184.06002 
   10000   -17516.905   -17516.905   -17656.569   -17656.569    270.18875    270.18875    44018.011    44018.011    509.80425    509.80425 
Loop time of 35.284 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.449 ns/day, 9.801 hours/ns, 28.341 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.669     | 34.669     | 34.669     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15274    | 0.15274    | 0.15274    |   0.0 |  0.43
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.36895    | 0.36895    | 0.36895    |   0.0 |  1.05
Other   |            | 0.09336    |            |       |  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:  674950 ave 674950 max 674950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674950
Ave neighs/atom = 168.738
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 = 272.822902895362, Press = -1.71667222765771
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   -17516.905   -17516.905   -17656.569   -17656.569    270.18875    270.18875    44018.011    44018.011    509.80425    509.80425 
   11000   -17510.824   -17510.824   -17653.024   -17653.024    275.09515    275.09515    44016.223    44016.223    1036.2342    1036.2342 
Loop time of 37.2283 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.321 ns/day, 10.341 hours/ns, 26.861 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.549     | 36.549     | 36.549     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092494   | 0.092494   | 0.092494   |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.56529    | 0.56529    | 0.56529    |   0.0 |  1.52
Other   |            | 0.02134    |            |       |  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:  675152 ave 675152 max 675152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675152
Ave neighs/atom = 168.788
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 = 272.703307704832, Press = -0.034096980978885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17510.824   -17510.824   -17653.024   -17653.024    275.09515    275.09515    44016.223    44016.223    1036.2342    1036.2342 
   12000   -17513.519   -17513.519   -17654.211   -17654.211    272.17822    272.17822    43985.387    43985.387     2003.494     2003.494 
Loop time of 34.7314 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.488 ns/day, 9.648 hours/ns, 28.792 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.03      | 34.03      | 34.03      |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092767   | 0.092767   | 0.092767   |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.56675    | 0.56675    | 0.56675    |   0.0 |  1.63
Other   |            | 0.04144    |            |       |  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:  675234 ave 675234 max 675234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675234
Ave neighs/atom = 168.809
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 = 272.793563825159, Press = 0.394246530488667
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   -17513.519   -17513.519   -17654.211   -17654.211    272.17822    272.17822    43985.387    43985.387     2003.494     2003.494 
   13000   -17510.092   -17510.092   -17654.126   -17654.126    278.64323    278.64323    43966.978    43966.978    2810.4834    2810.4834 
Loop time of 36.3298 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.378 ns/day, 10.092 hours/ns, 27.526 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.743     | 35.743     | 35.743     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09011    | 0.09011    | 0.09011    |   0.0 |  0.25
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43481    | 0.43481    | 0.43481    |   0.0 |  1.20
Other   |            | 0.06166    |            |       |  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:  675922 ave 675922 max 675922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675922
Ave neighs/atom = 168.981
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.075918464784, Press = 5.12248185098252
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   -17510.092   -17510.092   -17654.126   -17654.126    278.64323    278.64323    43966.978    43966.978    2810.4834    2810.4834 
   14000   -17515.769   -17515.769   -17658.328   -17658.328    275.79055    275.79055    44002.482    44002.482    1024.5322    1024.5322 
Loop time of 35.1366 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.459 ns/day, 9.760 hours/ns, 28.460 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.598     | 34.598     | 34.598     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092387   | 0.092387   | 0.092387   |   0.0 |  0.26
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42511    | 0.42511    | 0.42511    |   0.0 |  1.21
Other   |            | 0.02153    |            |       |  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:  676940 ave 676940 max 676940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676940
Ave neighs/atom = 169.235
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 = 273.134853126371, Press = 4.35083850578413
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   -17515.769   -17515.769   -17658.328   -17658.328    275.79055    275.79055    44002.482    44002.482    1024.5322    1024.5322 
   15000    -17509.93    -17509.93   -17654.179   -17654.179    279.05982    279.05982    44031.755    44031.755    326.66037    326.66037 
Loop time of 36.4414 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.371 ns/day, 10.123 hours/ns, 27.441 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.763     | 35.763     | 35.763     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21274    | 0.21274    | 0.21274    |   0.0 |  0.58
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42445    | 0.42445    | 0.42445    |   0.0 |  1.16
Other   |            | 0.04146    |            |       |  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:  676324 ave 676324 max 676324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676324
Ave neighs/atom = 169.081
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 = 273.153032002026, Press = 3.33922886242722
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    -17509.93    -17509.93   -17654.179   -17654.179    279.05982    279.05982    44031.755    44031.755    326.66037    326.66037 
   16000   -17511.588   -17511.588   -17654.378   -17654.378    276.23737    276.23737    44043.506    44043.506    -81.03838    -81.03838 
Loop time of 40.1802 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.150 ns/day, 11.161 hours/ns, 24.888 timesteps/s
31.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.401     | 39.401     | 39.401     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20386    | 0.20386    | 0.20386    |   0.0 |  0.51
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.55447    | 0.55447    | 0.55447    |   0.0 |  1.38
Other   |            | 0.02122    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  674460 ave 674460 max 674460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674460
Ave neighs/atom = 168.615
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 = 273.067107812575, Press = 1.93561182020636
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17511.588   -17511.588   -17654.378   -17654.378    276.23737    276.23737    44043.506    44043.506    -81.03838    -81.03838 
   17000   -17511.349   -17511.349   -17653.215   -17653.215    274.44942    274.44942    44053.504    44053.504   -389.51157   -389.51157 
Loop time of 41.8477 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.065 ns/day, 11.624 hours/ns, 23.896 timesteps/s
30.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.968     | 40.968     | 40.968     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14184    | 0.14184    | 0.14184    |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.6352     | 0.6352     | 0.6352     |   0.0 |  1.52
Other   |            | 0.1022     |            |       |  0.24

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:  674622 ave 674622 max 674622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674622
Ave neighs/atom = 168.655
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 = 273.022110638867, Press = 1.7806792521208
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   -17511.349   -17511.349   -17653.215   -17653.215    274.44942    274.44942    44053.504    44053.504   -389.51157   -389.51157 
   18000   -17509.457   -17509.457   -17653.551   -17653.551    278.75942    278.75942    44075.161    44075.161   -1221.2263   -1221.2263 
Loop time of 41.6776 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.073 ns/day, 11.577 hours/ns, 23.994 timesteps/s
30.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.845     | 40.845     | 40.845     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15259    | 0.15259    | 0.15259    |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.60882    | 0.60882    | 0.60882    |   0.0 |  1.46
Other   |            | 0.07144    |            |       |  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:  674616 ave 674616 max 674616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674616
Ave neighs/atom = 168.654
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 = 272.973384355232, Press = 1.91377036075311
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   -17509.457   -17509.457   -17653.551   -17653.551    278.75942    278.75942    44075.161    44075.161   -1221.2263   -1221.2263 
   19000    -17512.56    -17512.56   -17654.656   -17654.656    274.89515    274.89515    44074.317    44074.317   -1367.6101   -1367.6101 
Loop time of 39.1554 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.207 ns/day, 10.876 hours/ns, 25.539 timesteps/s
32.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.391     | 38.391     | 38.391     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15295    | 0.15295    | 0.15295    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.50764    | 0.50764    | 0.50764    |   0.0 |  1.30
Other   |            | 0.1042     |            |       |  0.27

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:  673756 ave 673756 max 673756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673756
Ave neighs/atom = 168.439
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 = 273.121929800603, Press = 1.72911712054787
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -17512.56    -17512.56   -17654.656   -17654.656    274.89515    274.89515    44074.317    44074.317   -1367.6101   -1367.6101 
   20000   -17514.212   -17514.212   -17655.923   -17655.923     274.1494     274.1494    44088.073    44088.073   -2027.3109   -2027.3109 
Loop time of 39.2788 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.200 ns/day, 10.911 hours/ns, 25.459 timesteps/s
32.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.216     | 38.216     | 38.216     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16322    | 0.16322    | 0.16322    |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.73816    | 0.73816    | 0.73816    |   0.0 |  1.88
Other   |            | 0.1618     |            |       |  0.41

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:  673914 ave 673914 max 673914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673914
Ave neighs/atom = 168.478
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 = 273.161866748156, Press = 0.684644170450831
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   -17514.212   -17514.212   -17655.923   -17655.923     274.1494     274.1494    44088.073    44088.073   -2027.3109   -2027.3109 
   21000   -17512.908   -17512.908   -17653.655   -17653.655    272.28424    272.28424    44105.982    44105.982   -2508.5135   -2508.5135 
Loop time of 39.3452 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.196 ns/day, 10.929 hours/ns, 25.416 timesteps/s
32.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.656     | 38.656     | 38.656     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16268    | 0.16268    | 0.16268    |   0.0 |  0.41
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.43455    | 0.43455    | 0.43455    |   0.0 |  1.10
Other   |            | 0.09145    |            |       |  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:  673302 ave 673302 max 673302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673302
Ave neighs/atom = 168.326
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 = 273.177369443641, Press = -0.897034075839588
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   -17512.908   -17512.908   -17653.655   -17653.655    272.28424    272.28424    44105.982    44105.982   -2508.5135   -2508.5135 
   22000    -17508.89    -17508.89   -17651.339   -17651.339    275.57858    275.57858    44082.448    44082.448   -1303.6644   -1303.6644 
Loop time of 38.406 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.250 ns/day, 10.668 hours/ns, 26.038 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.774     | 37.774     | 37.774     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13296    | 0.13296    | 0.13296    |   0.0 |  0.35
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.38728    | 0.38728    | 0.38728    |   0.0 |  1.01
Other   |            | 0.1114     |            |       |  0.29

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:  673022 ave 673022 max 673022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673022
Ave neighs/atom = 168.256
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 = 273.220535840305, Press = -1.34388206457523
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    -17508.89    -17508.89   -17651.339   -17651.339    275.57858    275.57858    44082.448    44082.448   -1303.6644   -1303.6644 
   23000   -17515.153   -17515.153   -17655.106   -17655.106    270.74876    270.74876    44056.854    44056.854   -738.09472   -738.09472 
Loop time of 38.3004 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.256 ns/day, 10.639 hours/ns, 26.109 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.471     | 37.471     | 37.471     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17303    | 0.17303    | 0.17303    |   0.0 |  0.45
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.55486    | 0.55486    | 0.55486    |   0.0 |  1.45
Other   |            | 0.1015     |            |       |  0.27

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:  673118 ave 673118 max 673118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673118
Ave neighs/atom = 168.28
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 = 273.291256119458, Press = -0.406034561834515
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   -17515.153   -17515.153   -17655.106   -17655.106    270.74876    270.74876    44056.854    44056.854   -738.09472   -738.09472 
   24000   -17517.112   -17517.112   -17655.505   -17655.505    267.73005    267.73005    44047.098    44047.098   -468.83212   -468.83212 
Loop time of 38.5163 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.243 ns/day, 10.699 hours/ns, 25.963 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.755     | 37.755     | 37.755     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1231     | 0.1231     | 0.1231     |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.52591    | 0.52591    | 0.52591    |   0.0 |  1.37
Other   |            | 0.1118     |            |       |  0.29

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:  674208 ave 674208 max 674208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674208
Ave neighs/atom = 168.552
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 = 273.246054613611, Press = -1.16972790338184
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   -17517.112   -17517.112   -17655.505   -17655.505    267.73005    267.73005    44047.098    44047.098   -468.83212   -468.83212 
   25000   -17515.161   -17515.161   -17657.533   -17657.533    275.42875    275.42875    44025.294    44025.294     251.0223     251.0223 
Loop time of 38.1863 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.263 ns/day, 10.607 hours/ns, 26.187 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.245     | 37.245     | 37.245     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31323    | 0.31323    | 0.31323    |   0.0 |  0.82
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.52607    | 0.52607    | 0.52607    |   0.0 |  1.38
Other   |            | 0.1017     |            |       |  0.27

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:  674632 ave 674632 max 674632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674632
Ave neighs/atom = 168.658
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 = 273.272886758671, Press = -0.867702014274315
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   -17515.161   -17515.161   -17657.533   -17657.533    275.42875    275.42875    44025.294    44025.294     251.0223     251.0223 
   26000   -17513.096   -17513.096   -17655.561   -17655.561    275.60754    275.60754    43994.641    43994.641    1586.4973    1586.4973 
Loop time of 39.0484 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.213 ns/day, 10.847 hours/ns, 25.609 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.266     | 38.266     | 38.266     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16653    | 0.16653    | 0.16653    |   0.0 |  0.43
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.55371    | 0.55371    | 0.55371    |   0.0 |  1.42
Other   |            | 0.06162    |            |       |  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:  675788 ave 675788 max 675788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675788
Ave neighs/atom = 168.947
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 = 273.269435590492, Press = -0.875948208686401
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   -17513.096   -17513.096   -17655.561   -17655.561    275.60754    275.60754    43994.641    43994.641    1586.4973    1586.4973 
   27000   -17513.606   -17513.606   -17654.271   -17654.271    272.12617    272.12617    43961.973    43961.973    2927.9602    2927.9602 
Loop time of 38.4436 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.247 ns/day, 10.679 hours/ns, 26.012 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.884     | 37.884     | 37.884     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.172      | 0.172      | 0.172      |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34638    | 0.34638    | 0.34638    |   0.0 |  0.90
Other   |            | 0.04137    |            |       |  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:  675964 ave 675964 max 675964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675964
Ave neighs/atom = 168.991
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.313959481696, Press = 0.343554302963065
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   -17513.606   -17513.606   -17654.271   -17654.271    272.12617    272.12617    43961.973    43961.973    2927.9602    2927.9602 
   28000   -17507.532   -17507.532   -17653.771   -17653.771    282.91049    282.91049    44010.453    44010.453    1233.8806    1233.8806 
Loop time of 38.1911 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.262 ns/day, 10.609 hours/ns, 26.184 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.228     | 37.228     | 37.228     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18286    | 0.18286    | 0.18286    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.71825    | 0.71825    | 0.71825    |   0.0 |  1.88
Other   |            | 0.06146    |            |       |  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:  676514 ave 676514 max 676514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676514
Ave neighs/atom = 169.129
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 = 273.359437170998, Press = 1.09505921162942
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   -17507.532   -17507.532   -17653.771   -17653.771    282.91049    282.91049    44010.453    44010.453    1233.8806    1233.8806 
   29000     -17514.7     -17514.7   -17656.211   -17656.211     273.7616     273.7616    44014.724    44014.724    768.80178    768.80178 
Loop time of 37.6727 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.293 ns/day, 10.465 hours/ns, 26.544 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.083     | 37.083     | 37.083     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15294    | 0.15294    | 0.15294    |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39531    | 0.39531    | 0.39531    |   0.0 |  1.05
Other   |            | 0.04149    |            |       |  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:  675104 ave 675104 max 675104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675104
Ave neighs/atom = 168.776
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 = 273.403533740026, Press = 1.28186845915674
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     -17514.7     -17514.7   -17656.211   -17656.211     273.7616     273.7616    44014.724    44014.724    768.80178    768.80178 
   30000   -17512.014   -17512.014   -17654.192   -17654.192    275.05244    275.05244    44010.157    44010.157    1189.6681    1189.6681 
Loop time of 34.4328 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.509 ns/day, 9.565 hours/ns, 29.042 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.883     | 33.883     | 33.883     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12349    | 0.12349    | 0.12349    |   0.0 |  0.36
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38457    | 0.38457    | 0.38457    |   0.0 |  1.12
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:  675314 ave 675314 max 675314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675314
Ave neighs/atom = 168.828
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 = 273.426987433004, Press = 1.703281589099
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 
   30000   -17512.014   -17512.014   -17654.192   -17654.192    275.05244    275.05244    44010.157    44010.157    1189.6681    1189.6681 
   31000   -17512.157   -17512.157   -17653.239   -17653.239    272.93195    272.93195     44008.64     44008.64    1241.7688    1241.7688 
Loop time of 36.3107 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.379 ns/day, 10.086 hours/ns, 27.540 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.782     | 35.782     | 35.782     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07238    | 0.07238    | 0.07238    |   0.0 |  0.20
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40488    | 0.40488    | 0.40488    |   0.0 |  1.12
Other   |            | 0.05143    |            |       |  0.14

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:  675504 ave 675504 max 675504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675504
Ave neighs/atom = 168.876
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 = 273.428061564024, Press = 3.89556807391944
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 
   31000   -17512.157   -17512.157   -17653.239   -17653.239    272.93195    272.93195     44008.64     44008.64    1241.7688    1241.7688 
   32000   -17513.959   -17513.959   -17655.434   -17655.434    273.69294    273.69294    44041.307    44041.307   -188.99843   -188.99843 
Loop time of 36.8382 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.345 ns/day, 10.233 hours/ns, 27.146 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.11      | 36.11      | 36.11      |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21129    | 0.21129    | 0.21129    |   0.0 |  0.57
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.43496    | 0.43496    | 0.43496    |   0.0 |  1.18
Other   |            | 0.08151    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  675182 ave 675182 max 675182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675182
Ave neighs/atom = 168.796
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 = 273.398264881009, Press = 2.35242939493974
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 
   32000   -17513.959   -17513.959   -17655.434   -17655.434    273.69294    273.69294    44041.307    44041.307   -188.99843   -188.99843 
   33000   -17509.263   -17509.263   -17651.135   -17651.135    274.46174    274.46174    44058.249    44058.249   -357.41405   -357.41405 
Loop time of 36.412 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.373 ns/day, 10.114 hours/ns, 27.463 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.734     | 35.734     | 35.734     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13251    | 0.13251    | 0.13251    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.52444    | 0.52444    | 0.52444    |   0.0 |  1.44
Other   |            | 0.02129    |            |       |  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:  674728 ave 674728 max 674728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674728
Ave neighs/atom = 168.682
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 = 273.357920159033, Press = 1.8781841436396
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 
   33000   -17509.263   -17509.263   -17651.135   -17651.135    274.46174    274.46174    44058.249    44058.249   -357.41405   -357.41405 
   34000   -17514.347   -17514.347   -17654.645   -17654.645    271.41604    271.41604    44045.513    44045.513    -319.0483    -319.0483 
Loop time of 35.9175 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.406 ns/day, 9.977 hours/ns, 27.842 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.086     | 35.086     | 35.086     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18165    | 0.18165    | 0.18165    |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.54512    | 0.54512    | 0.54512    |   0.0 |  1.52
Other   |            | 0.1044     |            |       |  0.29

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:  673550 ave 673550 max 673550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673550
Ave neighs/atom = 168.387
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 = 273.382194804702, Press = 1.8208361248815
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 
   34000   -17514.347   -17514.347   -17654.645   -17654.645    271.41604    271.41604    44045.513    44045.513    -319.0483    -319.0483 
   35000   -17508.469   -17508.469   -17652.888   -17652.888    279.38893    279.38893    44081.047    44081.047   -1341.0041   -1341.0041 
Loop time of 34.0178 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.540 ns/day, 9.449 hours/ns, 29.396 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.479     | 33.479     | 33.479     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092911   | 0.092911   | 0.092911   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38491    | 0.38491    | 0.38491    |   0.0 |  1.13
Other   |            | 0.06137    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  674024 ave 674024 max 674024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674024
Ave neighs/atom = 168.506
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 = 273.442363851565, Press = 1.14475556907501
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 
   35000   -17508.469   -17508.469   -17652.888   -17652.888    279.38893    279.38893    44081.047    44081.047   -1341.0041   -1341.0041 
   36000   -17515.635   -17515.635   -17656.378   -17656.378    272.27678    272.27678    44062.131    44062.131   -1125.9858   -1125.9858 
Loop time of 35.2352 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.452 ns/day, 9.788 hours/ns, 28.381 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.706     | 34.706     | 34.706     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072973   | 0.072973   | 0.072973   |   0.0 |  0.21
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.4146     | 0.4146     | 0.4146     |   0.0 |  1.18
Other   |            | 0.04141    |            |       |  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:  673026 ave 673026 max 673026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673026
Ave neighs/atom = 168.256
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 = 273.433744196435, Press = 0.884233722001322
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 
   36000   -17515.635   -17515.635   -17656.378   -17656.378    272.27678    272.27678    44062.131    44062.131   -1125.9858   -1125.9858 
   37000   -17516.663   -17516.663   -17656.383   -17656.383     270.2987     270.2987     44085.21     44085.21   -2022.5543   -2022.5543 
Loop time of 34.7339 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.487 ns/day, 9.648 hours/ns, 28.790 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.105     | 34.105     | 34.105     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15262    | 0.15262    | 0.15262    |   0.0 |  0.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.43473    | 0.43473    | 0.43473    |   0.0 |  1.25
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:  673936 ave 673936 max 673936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673936
Ave neighs/atom = 168.484
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 = 273.415561045781, Press = 0.35257896383174
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 
   37000   -17516.663   -17516.663   -17656.383   -17656.383     270.2987     270.2987     44085.21     44085.21   -2022.5543   -2022.5543 
   38000   -17511.333   -17511.333   -17652.982   -17652.982     274.0298     274.0298    44122.381    44122.381   -3002.3886   -3002.3886 
Loop time of 32.7507 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.638 ns/day, 9.097 hours/ns, 30.534 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.225     | 32.225     | 32.225     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11925    | 0.11925    | 0.11925    |   0.0 |  0.36
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.38525    | 0.38525    | 0.38525    |   0.0 |  1.18
Other   |            | 0.0216     |            |       |  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:  673272 ave 673272 max 673272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673272
Ave neighs/atom = 168.318
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 = 273.355821610416, Press = -0.109531012002594
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 
   38000   -17511.333   -17511.333   -17652.982   -17652.982     274.0298     274.0298    44122.381    44122.381   -3002.3886   -3002.3886 
   39000   -17517.194   -17517.194   -17655.372   -17655.372    267.31557    267.31557    44063.564    44063.564   -1074.1912   -1074.1912 
Loop time of 32.6137 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.649 ns/day, 9.059 hours/ns, 30.662 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    | 32.074     | 32.074     | 32.074     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13251    | 0.13251    | 0.13251    |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36644    | 0.36644    | 0.36644    |   0.0 |  1.12
Other   |            | 0.04125    |            |       |  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:  672170 ave 672170 max 672170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672170
Ave neighs/atom = 168.042
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 = 273.32437756787, Press = -0.565557356080629
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 
   39000   -17517.194   -17517.194   -17655.372   -17655.372    267.31557    267.31557    44063.564    44063.564   -1074.1912   -1074.1912 
   40000   -17512.738   -17512.738   -17650.238   -17650.238    266.00223    266.00223    44049.579    44049.579    -63.37381    -63.37381 
Loop time of 33.5551 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.575 ns/day, 9.321 hours/ns, 29.802 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.883     | 32.883     | 32.883     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19006    | 0.19006    | 0.19006    |   0.0 |  0.57
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36017    | 0.36017    | 0.36017    |   0.0 |  1.07
Other   |            | 0.1215     |            |       |  0.36

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:  674184 ave 674184 max 674184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674184
Ave neighs/atom = 168.546
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
44039.2835812991

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0