# 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 3.164849244058132*${_u_distance}
variable latticeconst_converted equal 3.164849244058132*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16484924405813
Lattice spacing in x,y,z = 3.16485 3.16485 3.16485
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.6485 31.6485 31.6485)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000310898 secs

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_W__MO_524392058194_005
pair_coeff    * * W
mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31699.9868722234    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31699.9868722234/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31699.9868722234/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31699.9868722234/(1*1*${_u_distance})
variable      V0_metal equal 31699.9868722234/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31699.9868722234*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31699.9868722234 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.1287
  ghost atom cutoff = 8.1287
  binsize = 4.06435, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.1287
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17439.072   -17439.072   -17519.988   -17519.988       313.15       313.15    31699.987    31699.987    2726.3903    2726.3903 
    1000   -17357.358   -17357.358   -17436.323   -17436.323    305.60244    305.60244    31784.129    31784.129    3543.6084    3543.6084 
Loop time of 14.8939 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.801 ns/day, 4.137 hours/ns, 67.142 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    | 14.433     | 14.433     | 14.433     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0957     | 0.0957     | 0.0957     |   0.0 |  0.64
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.29146    | 0.29146    | 0.29146    |   0.0 |  1.96
Other   |            | 0.07322    |            |       |  0.49

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17357.358   -17357.358   -17436.323   -17436.323    305.60244    305.60244    31784.129    31784.129    3543.6084    3543.6084 
    2000   -17355.777   -17355.777   -17432.928   -17432.928    298.58174    298.58174    31842.374    31842.374   -2077.9235   -2077.9235 
Loop time of 15.6771 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.511 ns/day, 4.355 hours/ns, 63.787 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    | 15.34      | 15.34      | 15.34      |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095734   | 0.095734   | 0.095734   |   0.0 |  0.61
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.20857    | 0.20857    | 0.20857    |   0.0 |  1.33
Other   |            | 0.03312    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275472 ave 275472 max 275472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275472
Ave neighs/atom = 137.736
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17355.777   -17355.777   -17432.928   -17432.928    298.58174    298.58174    31842.374    31842.374   -2077.9235   -2077.9235 
    3000   -17359.853   -17359.853   -17443.875   -17443.875    325.17339    325.17339    31834.849    31834.849   -2387.4822   -2387.4822 
Loop time of 15.178 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.692 ns/day, 4.216 hours/ns, 65.885 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    | 14.697     | 14.697     | 14.697     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13834    | 0.13834    | 0.13834    |   0.0 |  0.91
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.32939    | 0.32939    | 0.32939    |   0.0 |  2.17
Other   |            | 0.01336    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275206 ave 275206 max 275206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275206
Ave neighs/atom = 137.603
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17359.853   -17359.853   -17443.875   -17443.875    325.17339    325.17339    31834.849    31834.849   -2387.4822   -2387.4822 
    4000   -17355.558   -17355.558    -17438.88    -17438.88    322.46336    322.46336    31811.118    31811.118    463.00004    463.00004 
Loop time of 16.1371 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.354 ns/day, 4.483 hours/ns, 61.969 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    | 15.693     | 15.693     | 15.693     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11569    | 0.11569    | 0.11569    |   0.0 |  0.72
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.29553    | 0.29553    | 0.29553    |   0.0 |  1.83
Other   |            | 0.03311    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  274994 ave 274994 max 274994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274994
Ave neighs/atom = 137.497
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17355.558   -17355.558    -17438.88    -17438.88    322.46336    322.46336    31811.118    31811.118    463.00004    463.00004 
    5000   -17357.955   -17357.955   -17435.639   -17435.639    300.64474    300.64474    31814.389    31814.389    460.72133    460.72133 
Loop time of 15.5138 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.569 ns/day, 4.309 hours/ns, 64.459 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    | 15.074     | 15.074     | 15.074     |   0.0 | 97.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09619    | 0.09619    | 0.09619    |   0.0 |  0.62
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.31003    | 0.31003    | 0.31003    |   0.0 |  2.00
Other   |            | 0.03327    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275420 ave 275420 max 275420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275420
Ave neighs/atom = 137.71
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 = 311.693631588392, Press = 84.4944135423731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17357.955   -17357.955   -17435.639   -17435.639    300.64474    300.64474    31814.389    31814.389    460.72133    460.72133 
    6000   -17355.856   -17355.856   -17434.185   -17434.185       303.14       303.14    31769.039    31769.039    4837.7033    4837.7033 
Loop time of 14.8779 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.807 ns/day, 4.133 hours/ns, 67.214 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.517     | 14.517     | 14.517     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075475   | 0.075475   | 0.075475   |   0.0 |  0.51
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.25248    | 0.25248    | 0.25248    |   0.0 |  1.70
Other   |            | 0.03321    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275260 ave 275260 max 275260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275260
Ave neighs/atom = 137.63
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.651811995435, Press = 30.3429357178205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17355.856   -17355.856   -17434.185   -17434.185       303.14       303.14    31769.039    31769.039    4837.7033    4837.7033 
    7000   -17360.564   -17360.564   -17440.506   -17440.506    309.38321    309.38321    31818.066    31818.066   -79.903704   -79.903704 
Loop time of 15.3149 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.642 ns/day, 4.254 hours/ns, 65.296 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.894     | 14.894     | 14.894     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075429   | 0.075429   | 0.075429   |   0.0 |  0.49
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.31276    | 0.31276    | 0.31276    |   0.0 |  2.04
Other   |            | 0.03296    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275926 ave 275926 max 275926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275926
Ave neighs/atom = 137.963
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 = 311.575803051482, Press = 42.1570393344152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17360.564   -17360.564   -17440.506   -17440.506    309.38321    309.38321    31818.066    31818.066   -79.903704   -79.903704 
    8000   -17355.804   -17355.804   -17440.015   -17440.015    325.90363    325.90363    31827.704    31827.704   -800.06635   -800.06635 
Loop time of 14.3904 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.004 ns/day, 3.997 hours/ns, 69.491 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.889     | 13.889     | 13.889     |   0.0 | 96.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055587   | 0.055587   | 0.055587   |   0.0 |  0.39
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.39289    | 0.39289    | 0.39289    |   0.0 |  2.73
Other   |            | 0.05313    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  274958 ave 274958 max 274958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274958
Ave neighs/atom = 137.479
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 = 311.454477900477, Press = 5.10880788550042
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17355.804   -17355.804   -17440.015   -17440.015    325.90363    325.90363    31827.704    31827.704   -800.06635   -800.06635 
    9000   -17358.475   -17358.475   -17437.958   -17437.958     307.6086     307.6086    31823.079    31823.079   -689.77286   -689.77286 
Loop time of 13.9545 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.192 ns/day, 3.876 hours/ns, 71.661 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    | 13.584     | 13.584     | 13.584     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095428   | 0.095428   | 0.095428   |   0.0 |  0.68
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.24233    | 0.24233    | 0.24233    |   0.0 |  1.74
Other   |            | 0.03307    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275068 ave 275068 max 275068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275068
Ave neighs/atom = 137.534
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 = 311.864210786162, Press = 2.74286690365935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17358.475   -17358.475   -17437.958   -17437.958     307.6086     307.6086    31823.079    31823.079   -689.77286   -689.77286 
   10000   -17354.524   -17354.524   -17438.954   -17438.954    326.75527    326.75527    31822.314    31822.314   -429.78067   -429.78067 
Loop time of 15.0009 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.760 ns/day, 4.167 hours/ns, 66.663 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.68      | 14.68      | 14.68      |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055569   | 0.055569   | 0.055569   |   0.0 |  0.37
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.23256    | 0.23256    | 0.23256    |   0.0 |  1.55
Other   |            | 0.03288    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275262 ave 275262 max 275262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275262
Ave neighs/atom = 137.631
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.11718575442, Press = -14.6637063727591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17354.524   -17354.524   -17438.954   -17438.954    326.75527    326.75527    31822.314    31822.314   -429.78067   -429.78067 
   11000    -17360.01    -17360.01   -17436.558   -17436.558    296.24965    296.24965    31779.357    31779.357    3595.7124    3595.7124 
Loop time of 14.2092 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.081 ns/day, 3.947 hours/ns, 70.377 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.788     | 13.788     | 13.788     |   0.0 | 97.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13589    | 0.13589    | 0.13589    |   0.0 |  0.96
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.25272    | 0.25272    | 0.25272    |   0.0 |  1.78
Other   |            | 0.03299    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275280 ave 275280 max 275280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275280
Ave neighs/atom = 137.64
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 = 312.002530261445, Press = 1.56849113485919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -17360.01    -17360.01   -17436.558   -17436.558    296.24965    296.24965    31779.357    31779.357    3595.7124    3595.7124 
   12000   -17355.305   -17355.305   -17438.613   -17438.613     322.4089     322.4089    31809.488    31809.488    788.41264    788.41264 
Loop time of 13.532 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.385 ns/day, 3.759 hours/ns, 73.899 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    | 13.271     | 13.271     | 13.271     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035179   | 0.035179   | 0.035179   |   0.0 |  0.26
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.17278    | 0.17278    | 0.17278    |   0.0 |  1.28
Other   |            | 0.05283    |            |       |  0.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275590 ave 275590 max 275590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275590
Ave neighs/atom = 137.795
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 = 311.95669774317, Press = 9.87235742684577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17355.305   -17355.305   -17438.613   -17438.613     322.4089     322.4089    31809.488    31809.488    788.41264    788.41264 
   13000   -17358.665   -17358.665   -17438.052   -17438.052    307.23387    307.23387    31854.757    31854.757    -3880.911    -3880.911 
Loop time of 13.7789 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.270 ns/day, 3.827 hours/ns, 72.574 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    | 13.398     | 13.398     | 13.398     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075611   | 0.075611   | 0.075611   |   0.0 |  0.55
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28273    | 0.28273    | 0.28273    |   0.0 |  2.05
Other   |            | 0.02282    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275354 ave 275354 max 275354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275354
Ave neighs/atom = 137.677
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 = 311.896667751126, Press = 3.49561536263916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17358.665   -17358.665   -17438.052   -17438.052    307.23387    307.23387    31854.757    31854.757    -3880.911    -3880.911 
   14000    -17358.57    -17358.57    -17440.51    -17440.51    317.11448    317.11448    31820.151    31820.151   -324.71282   -324.71282 
Loop time of 13.8301 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.247 ns/day, 3.842 hours/ns, 72.306 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    | 13.511     | 13.511     | 13.511     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054993   | 0.054993   | 0.054993   |   0.0 |  0.40
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.25158    | 0.25158    | 0.25158    |   0.0 |  1.82
Other   |            | 0.01276    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  274838 ave 274838 max 274838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274838
Ave neighs/atom = 137.419
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.173217895103, Press = 1.90518871811652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -17358.57    -17358.57    -17440.51    -17440.51    317.11448    317.11448    31820.151    31820.151   -324.71282   -324.71282 
   15000   -17354.785   -17354.785   -17436.553   -17436.553    316.44902    316.44902    31836.074    31836.074   -1611.8706   -1611.8706 
Loop time of 13.3432 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.475 ns/day, 3.706 hours/ns, 74.945 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.884     | 12.884     | 12.884     |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13491    | 0.13491    | 0.13491    |   0.0 |  1.01
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.25112    | 0.25112    | 0.25112    |   0.0 |  1.88
Other   |            | 0.07295    |            |       |  0.55

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  274844 ave 274844 max 274844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274844
Ave neighs/atom = 137.422
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.271285551487, Press = 2.4849371109919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17354.785   -17354.785   -17436.553   -17436.553    316.44902    316.44902    31836.074    31836.074   -1611.8706   -1611.8706 
   16000   -17358.333   -17358.333   -17437.882   -17437.882    307.86509    307.86509     31830.86     31830.86   -1263.1423   -1263.1423 
Loop time of 14.268 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.056 ns/day, 3.963 hours/ns, 70.087 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.987     | 13.987     | 13.987     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075149   | 0.075149   | 0.075149   |   0.0 |  0.53
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19286    | 0.19286    | 0.19286    |   0.0 |  1.35
Other   |            | 0.01286    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275202 ave 275202 max 275202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275202
Ave neighs/atom = 137.601
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.486385981582, Press = 5.31451065921104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17358.333   -17358.333   -17437.882   -17437.882    307.86509    307.86509     31830.86     31830.86   -1263.1423   -1263.1423 
   17000   -17353.685   -17353.685   -17436.639   -17436.639    321.03873    321.03873    31831.216    31831.216   -1226.5271   -1226.5271 
Loop time of 13.8033 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.259 ns/day, 3.834 hours/ns, 72.447 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    | 13.431     | 13.431     | 13.431     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09548    | 0.09548    | 0.09548    |   0.0 |  0.69
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.24676    | 0.24676    | 0.24676    |   0.0 |  1.79
Other   |            | 0.03041    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  274994 ave 274994 max 274994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274994
Ave neighs/atom = 137.497
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 = 312.729628303739, Press = -0.925730201148019
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17353.685   -17353.685   -17436.639   -17436.639    321.03873    321.03873    31831.216    31831.216   -1226.5271   -1226.5271 
   18000   -17356.123   -17356.123   -17434.407   -17434.407    302.96394    302.96394    31827.519    31827.519   -708.25828   -708.25828 
Loop time of 14.5434 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.941 ns/day, 4.040 hours/ns, 68.760 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.222     | 14.222     | 14.222     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095384   | 0.095384   | 0.095384   |   0.0 |  0.66
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.21279    | 0.21279    | 0.21279    |   0.0 |  1.46
Other   |            | 0.01302    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275212 ave 275212 max 275212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275212
Ave neighs/atom = 137.606
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.799136457793, Press = -1.25700068823007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17356.123   -17356.123   -17434.407   -17434.407    302.96394    302.96394    31827.519    31827.519   -708.25828   -708.25828 
   19000   -17352.899   -17352.899   -17437.446   -17437.446     327.2065     327.2065    31797.506    31797.506    2130.5334    2130.5334 
Loop time of 13.7491 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.284 ns/day, 3.819 hours/ns, 72.732 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    | 13.459     | 13.459     | 13.459     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064831   | 0.064831   | 0.064831   |   0.0 |  0.47
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.21209    | 0.21209    | 0.21209    |   0.0 |  1.54
Other   |            | 0.01286    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275396 ave 275396 max 275396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275396
Ave neighs/atom = 137.698
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.876509796046, Press = -1.2962524065988
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17352.899   -17352.899   -17437.446   -17437.446     327.2065     327.2065    31797.506    31797.506    2130.5334    2130.5334 
   20000   -17357.996   -17357.996   -17438.075   -17438.075    309.91278    309.91278    31829.153    31829.153   -1088.0208   -1088.0208 
Loop time of 13.4582 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.420 ns/day, 3.738 hours/ns, 74.304 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.066     | 13.066     | 13.066     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11554    | 0.11554    | 0.11554    |   0.0 |  0.86
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24327    | 0.24327    | 0.24327    |   0.0 |  1.81
Other   |            | 0.03286    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275292 ave 275292 max 275292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275292
Ave neighs/atom = 137.646
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.965178989163, Press = 1.38840140369889
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17357.996   -17357.996   -17438.075   -17438.075    309.91278    309.91278    31829.153    31829.153   -1088.0208   -1088.0208 
   21000   -17353.239   -17353.239   -17437.255   -17437.255    325.14719    325.14719    31842.888    31842.888   -2309.4998   -2309.4998 
Loop time of 13.1964 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.547 ns/day, 3.666 hours/ns, 75.778 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    | 12.836     | 12.836     | 12.836     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11538    | 0.11538    | 0.11538    |   0.0 |  0.87
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.23182    | 0.23182    | 0.23182    |   0.0 |  1.76
Other   |            | 0.01284    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275308 ave 275308 max 275308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275308
Ave neighs/atom = 137.654
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 = 313.193643591567, Press = 2.16420988454275
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17353.239   -17353.239   -17437.255   -17437.255    325.14719    325.14719    31842.888    31842.888   -2309.4998   -2309.4998 
   22000   -17354.361   -17354.361   -17437.546   -17437.546     321.9319     321.9319    31847.814    31847.814   -2779.7854   -2779.7854 
Loop time of 13.0547 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.618 ns/day, 3.626 hours/ns, 76.601 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.795     | 12.795     | 12.795     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055578   | 0.055578   | 0.055578   |   0.0 |  0.43
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.1717     | 0.1717     | 0.1717     |   0.0 |  1.32
Other   |            | 0.03276    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  274992 ave 274992 max 274992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274992
Ave neighs/atom = 137.496
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 = 313.168154925803, Press = 1.18167600582986
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17354.361   -17354.361   -17437.546   -17437.546     321.9319     321.9319    31847.814    31847.814   -2779.7854   -2779.7854 
   23000    -17357.61    -17357.61   -17435.225   -17435.225     300.3789     300.3789    31832.737    31832.737   -1277.6258   -1277.6258 
Loop time of 12.7276 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.788 ns/day, 3.535 hours/ns, 78.570 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.388     | 12.388     | 12.388     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054871   | 0.054871   | 0.054871   |   0.0 |  0.43
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.252      | 0.252      | 0.252      |   0.0 |  1.98
Other   |            | 0.03281    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275002 ave 275002 max 275002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275002
Ave neighs/atom = 137.501
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 = 313.235814096357, Press = -3.88106268153006
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -17357.61    -17357.61   -17435.225   -17435.225     300.3789     300.3789    31832.737    31832.737   -1277.6258   -1277.6258 
   24000   -17350.316   -17350.316   -17436.391   -17436.391       333.12       333.12    31793.407    31793.407    2715.9677    2715.9677 
Loop time of 12.5478 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.886 ns/day, 3.485 hours/ns, 79.695 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.217     | 12.217     | 12.217     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095366   | 0.095366   | 0.095366   |   0.0 |  0.76
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22254    | 0.22254    | 0.22254    |   0.0 |  1.77
Other   |            | 0.01316    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275076 ave 275076 max 275076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275076
Ave neighs/atom = 137.538
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.347465256824, Press = 0.388820424597816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17350.316   -17350.316   -17436.391   -17436.391       333.12       333.12    31793.407    31793.407    2715.9677    2715.9677 
   25000   -17361.168   -17361.168   -17441.391   -17441.391    310.47226    310.47226    31805.003    31805.003    535.21718    535.21718 
Loop time of 12.8681 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.714 ns/day, 3.574 hours/ns, 77.712 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.597     | 12.597     | 12.597     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074791   | 0.074791   | 0.074791   |   0.0 |  0.58
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16369    | 0.16369    | 0.16369    |   0.0 |  1.27
Other   |            | 0.03278    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275558 ave 275558 max 275558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275558
Ave neighs/atom = 137.779
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.372702548997, Press = 2.00070639753634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17361.168   -17361.168   -17441.391   -17441.391    310.47226    310.47226    31805.003    31805.003    535.21718    535.21718 
   26000   -17357.734   -17357.734   -17436.745   -17436.745    305.78143    305.78143    31844.984    31844.984   -2568.9977   -2568.9977 
Loop time of 12.0642 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.162 ns/day, 3.351 hours/ns, 82.890 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.764     | 11.764     | 11.764     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034916   | 0.034916   | 0.034916   |   0.0 |  0.29
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.23249    | 0.23249    | 0.23249    |   0.0 |  1.93
Other   |            | 0.03304    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275232 ave 275232 max 275232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275232
Ave neighs/atom = 137.616
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.248823751114, Press = 1.64060625729742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17357.734   -17357.734   -17436.745   -17436.745    305.78143    305.78143    31844.984    31844.984   -2568.9977   -2568.9977 
   27000   -17355.693   -17355.693   -17436.881   -17436.881    314.20864    314.20864    31832.284    31832.284   -1121.9923   -1121.9923 
Loop time of 12.0157 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.191 ns/day, 3.338 hours/ns, 83.224 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.754     | 11.754     | 11.754     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075281   | 0.075281   | 0.075281   |   0.0 |  0.63
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.17308    | 0.17308    | 0.17308    |   0.0 |  1.44
Other   |            | 0.01291    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275124 ave 275124 max 275124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275124
Ave neighs/atom = 137.562
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.324260348794, Press = -0.476022584257064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17355.693   -17355.693   -17436.881   -17436.881    314.20864    314.20864    31832.284    31832.284   -1121.9923   -1121.9923 
   28000   -17360.568   -17360.568   -17443.669   -17443.669    321.60869    321.60869    31809.804    31809.804     192.3342     192.3342 
Loop time of 11.9783 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.213 ns/day, 3.327 hours/ns, 83.484 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    | 11.782     | 11.782     | 11.782     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071334   | 0.071334   | 0.071334   |   0.0 |  0.60
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.11227    | 0.11227    | 0.11227    |   0.0 |  0.94
Other   |            | 0.01273    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275158 ave 275158 max 275158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275158
Ave neighs/atom = 137.579
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.254688170889, Press = -1.42443464643726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17360.568   -17360.568   -17443.669   -17443.669    321.60869    321.60869    31809.804    31809.804     192.3342     192.3342 
   29000   -17354.285   -17354.285   -17436.214   -17436.214    317.07227    317.07227    31791.019    31791.019    2630.5598    2630.5598 
Loop time of 12.4258 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.953 ns/day, 3.452 hours/ns, 80.478 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.204     | 12.204     | 12.204     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03534    | 0.03534    | 0.03534    |   0.0 |  0.28
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.17321    | 0.17321    | 0.17321    |   0.0 |  1.39
Other   |            | 0.01309    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  274934 ave 274934 max 274934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274934
Ave neighs/atom = 137.467
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.210433664318, Press = 0.872870801961959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17354.285   -17354.285   -17436.214   -17436.214    317.07227    317.07227    31791.019    31791.019    2630.5598    2630.5598 
   30000   -17357.744   -17357.744    -17437.98    -17437.98    310.52265    310.52265    31804.682    31804.682    1187.5814    1187.5814 
Loop time of 12.1269 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.125 ns/day, 3.369 hours/ns, 82.461 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.826     | 11.826     | 11.826     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055205   | 0.055205   | 0.055205   |   0.0 |  0.46
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23266    | 0.23266    | 0.23266    |   0.0 |  1.92
Other   |            | 0.01307    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275444 ave 275444 max 275444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275444
Ave neighs/atom = 137.722
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.19034998275, Press = 0.584587385871142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17357.744   -17357.744    -17437.98    -17437.98    310.52265    310.52265    31804.682    31804.682    1187.5814    1187.5814 
   31000   -17358.098   -17358.098   -17438.736   -17438.736    312.07743    312.07743    31815.851    31815.851    32.466754    32.466754 
Loop time of 12.5481 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.885 ns/day, 3.486 hours/ns, 79.693 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.197     | 12.197     | 12.197     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075587   | 0.075587   | 0.075587   |   0.0 |  0.60
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24254    | 0.24254    | 0.24254    |   0.0 |  1.93
Other   |            | 0.03307    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275256 ave 275256 max 275256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275256
Ave neighs/atom = 137.628
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.176648644017, Press = 1.18021277376935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17358.098   -17358.098   -17438.736   -17438.736    312.07743    312.07743    31815.851    31815.851    32.466754    32.466754 
   32000   -17355.667   -17355.667   -17435.475   -17435.475    308.86609    308.86609    31812.082    31812.082    603.89252    603.89252 
Loop time of 13.9872 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.177 ns/day, 3.885 hours/ns, 71.494 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.653     | 13.653     | 13.653     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049382   | 0.049382   | 0.049382   |   0.0 |  0.35
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.27169    | 0.27169    | 0.27169    |   0.0 |  1.94
Other   |            | 0.01284    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275382 ave 275382 max 275382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275382
Ave neighs/atom = 137.691
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.073223574804, Press = 0.699964460181468
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17355.667   -17355.667   -17435.475   -17435.475    308.86609    308.86609    31812.082    31812.082    603.89252    603.89252 
   33000   -17357.862   -17357.862    -17440.25    -17440.25    318.84984    318.84984    31822.936    31822.936   -845.74754   -845.74754 
Loop time of 14.3172 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.035 ns/day, 3.977 hours/ns, 69.846 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.079     | 14.079     | 14.079     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07455    | 0.07455    | 0.07455    |   0.0 |  0.52
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.1307     | 0.1307     | 0.1307     |   0.0 |  0.91
Other   |            | 0.03297    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  275630 ave 275630 max 275630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275630
Ave neighs/atom = 137.815
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
31816.6965732799

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0