# 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 3.165199972689152*${_u_distance}
variable latticeconst_converted equal 3.165199972689152*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16519997268915
Lattice spacing in x,y,z = 3.1652 3.1652 3.1652
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.652 31.652 31.652)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000295162 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_MagneticCubic_DerletNguyenDudarev_2007_W__MO_195478838873_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
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 31710.5270189675    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5270189675/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5270189675/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5270189675/(1*1*${_u_distance})
variable      V0_metal equal 31710.5270189675/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31710.5270189675*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31710.5270189675 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 = 6.2689
  ghost atom cutoff = 6.2689
  binsize = 3.13445, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.2689
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17729.421   -17729.421       -17800       -17800       273.15       273.15    31710.527    31710.527    2377.3411    2377.3411 
    1000   -17664.556   -17664.556   -17731.441   -17731.441    258.85312    258.85312    31733.349    31733.349   -2604.2526   -2604.2526 
Loop time of 7.54 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.459 ns/day, 2.094 hours/ns, 132.626 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    | 7.2642     | 7.2642     | 7.2642     |   0.0 | 96.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039733   | 0.039733   | 0.039733   |   0.0 |  0.53
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.18518    | 0.18518    | 0.18518    |   0.0 |  2.46
Other   |            | 0.05083    |            |       |  0.67

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17664.556   -17664.556   -17731.441   -17731.441    258.85312    258.85312    31733.349    31733.349   -2604.2526   -2604.2526 
    2000    -17659.87    -17659.87   -17733.675   -17733.675    285.63343    285.63343    31719.964    31719.964   -10.482684   -10.482684 
Loop time of 8.13939 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.615 ns/day, 2.261 hours/ns, 122.859 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    | 7.7441     | 7.7441     | 7.7441     |   0.0 | 95.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059805   | 0.059805   | 0.059805   |   0.0 |  0.73
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.28469    | 0.28469    | 0.28469    |   0.0 |  3.50
Other   |            | 0.05079    |            |       |  0.62

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2979 ave 2979 max 2979 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:  117396 ave 117396 max 117396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117396
Ave neighs/atom = 58.698
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -17659.87    -17659.87   -17733.675   -17733.675    285.63343    285.63343    31719.964    31719.964   -10.482684   -10.482684 
    3000   -17664.647   -17664.647    -17733.66    -17733.66    267.08772    267.08772     31731.71     31731.71   -1364.7232   -1364.7232 
Loop time of 8.15114 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.600 ns/day, 2.264 hours/ns, 122.682 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    | 7.7353     | 7.7353     | 7.7353     |   0.0 | 94.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01981    | 0.01981    | 0.01981    |   0.0 |  0.24
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.36522    | 0.36522    | 0.36522    |   0.0 |  4.48
Other   |            | 0.03075    |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2992 ave 2992 max 2992 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:  117340 ave 117340 max 117340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117340
Ave neighs/atom = 58.67
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17664.647   -17664.647    -17733.66    -17733.66    267.08772    267.08772     31731.71     31731.71   -1364.7232   -1364.7232 
    4000    -17660.35    -17660.35   -17729.863   -17729.863    269.02319    269.02319    31710.188    31710.188    303.04302    303.04302 
Loop time of 8.44324 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.233 ns/day, 2.345 hours/ns, 118.438 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1078     | 8.1078     | 8.1078     |   0.0 | 96.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039904   | 0.039904   | 0.039904   |   0.0 |  0.47
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.26458    | 0.26458    | 0.26458    |   0.0 |  3.13
Other   |            | 0.03094    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2996 ave 2996 max 2996 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:  117246 ave 117246 max 117246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117246
Ave neighs/atom = 58.623
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -17660.35    -17660.35   -17729.863   -17729.863    269.02319    269.02319    31710.188    31710.188    303.04302    303.04302 
    5000   -17663.378   -17663.378   -17734.072   -17734.072    273.59189    273.59189     31709.66     31709.66     1384.645     1384.645 
Loop time of 8.45175 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.223 ns/day, 2.348 hours/ns, 118.319 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1765     | 8.1765     | 8.1765     |   0.0 | 96.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059498   | 0.059498   | 0.059498   |   0.0 |  0.70
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.20511    | 0.20511    | 0.20511    |   0.0 |  2.43
Other   |            | 0.01065    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2987 ave 2987 max 2987 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:  117372 ave 117372 max 117372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117372
Ave neighs/atom = 58.686
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 = 271.285213849575, Press = 375.704882987488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17663.378   -17663.378   -17734.072   -17734.072    273.59189    273.59189     31709.66     31709.66     1384.645     1384.645 
    6000   -17665.334   -17665.334   -17734.125   -17734.125    266.22675    266.22675    31729.442    31729.442   -1328.4879   -1328.4879 
Loop time of 8.32601 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.377 ns/day, 2.313 hours/ns, 120.105 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1175     | 8.1175     | 8.1175     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039485   | 0.039485   | 0.039485   |   0.0 |  0.47
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13767    | 0.13767    | 0.13767    |   0.0 |  1.65
Other   |            | 0.03132    |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2984 ave 2984 max 2984 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:  117238 ave 117238 max 117238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117238
Ave neighs/atom = 58.619
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 = 273.359418214955, Press = 2.76217853790645
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17665.334   -17665.334   -17734.125   -17734.125    266.22675    266.22675    31729.442    31729.442   -1328.4879   -1328.4879 
    7000   -17660.665   -17660.665   -17732.953   -17732.953    279.75928    279.75928        31702        31702    1723.3957    1723.3957 
Loop time of 7.51007 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.505 ns/day, 2.086 hours/ns, 133.155 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.207      | 7.207      | 7.207      |   0.0 | 95.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038294   | 0.038294   | 0.038294   |   0.0 |  0.51
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.21392    | 0.21392    | 0.21392    |   0.0 |  2.85
Other   |            | 0.05078    |            |       |  0.68

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2985 ave 2985 max 2985 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:  117276 ave 117276 max 117276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117276
Ave neighs/atom = 58.638
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 = 272.408219000868, Press = 33.9675992227004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17660.665   -17660.665   -17732.953   -17732.953    279.75928    279.75928        31702        31702    1723.3957    1723.3957 
    8000   -17660.758   -17660.758   -17731.778   -17731.778    274.85429    274.85429    31714.006    31714.006     220.1691     220.1691 
Loop time of 7.839 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.022 ns/day, 2.177 hours/ns, 127.567 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    | 7.5723     | 7.5723     | 7.5723     |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019711   | 0.019711   | 0.019711   |   0.0 |  0.25
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.21626    | 0.21626    | 0.21626    |   0.0 |  2.76
Other   |            | 0.03068    |            |       |  0.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3011 ave 3011 max 3011 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:  117348 ave 117348 max 117348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117348
Ave neighs/atom = 58.674
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 = 272.257933572196, Press = -6.80669569289996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17660.758   -17660.758   -17731.778   -17731.778    274.85429    274.85429    31714.006    31714.006     220.1691     220.1691 
    9000   -17661.893   -17661.893   -17732.348   -17732.348    272.66693    272.66693    31723.468    31723.468   -1111.7624   -1111.7624 
Loop time of 8.06925 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.707 ns/day, 2.241 hours/ns, 123.927 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8497     | 7.8497     | 7.8497     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040159   | 0.040159   | 0.040159   |   0.0 |  0.50
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.1686     | 0.1686     | 0.1686     |   0.0 |  2.09
Other   |            | 0.01077    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2991 ave 2991 max 2991 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:  117376 ave 117376 max 117376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117376
Ave neighs/atom = 58.688
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 = 272.828167152039, Press = 12.6011707382838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17661.893   -17661.893   -17732.348   -17732.348    272.66693    272.66693    31723.468    31723.468   -1111.7624   -1111.7624 
   10000    -17663.35    -17663.35   -17733.849   -17733.849     272.8382     272.8382    31747.797    31747.797   -3919.4887   -3919.4887 
Loop time of 8.25288 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.469 ns/day, 2.292 hours/ns, 121.170 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9745     | 7.9745     | 7.9745     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08041    | 0.08041    | 0.08041    |   0.0 |  0.97
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16699    | 0.16699    | 0.16699    |   0.0 |  2.02
Other   |            | 0.03092    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2979 ave 2979 max 2979 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:  117224 ave 117224 max 117224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117224
Ave neighs/atom = 58.612
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 = 273.160856704962, Press = 2.54774742690872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -17663.35    -17663.35   -17733.849   -17733.849     272.8382     272.8382    31747.797    31747.797   -3919.4887   -3919.4887 
   11000   -17662.571   -17662.571   -17732.694   -17732.694    271.38634    271.38634    31695.934    31695.934    3111.0763    3111.0763 
Loop time of 7.53163 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.472 ns/day, 2.092 hours/ns, 132.773 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.1419     | 7.1419     | 7.1419     |   0.0 | 94.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10003    | 0.10003    | 0.10003    |   0.0 |  1.33
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.2389     | 0.2389     | 0.2389     |   0.0 |  3.17
Other   |            | 0.05079    |            |       |  0.67

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2981 ave 2981 max 2981 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:  117208 ave 117208 max 117208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117208
Ave neighs/atom = 58.604
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 = 273.485166240495, Press = 10.697715366465
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17662.571   -17662.571   -17732.694   -17732.694    271.38634    271.38634    31695.934    31695.934    3111.0763    3111.0763 
   12000   -17658.599   -17658.599   -17730.246   -17730.246     277.2799     277.2799    31731.903    31731.903   -1889.2498   -1889.2498 
Loop time of 8.28219 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.432 ns/day, 2.301 hours/ns, 120.741 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7528     | 7.7528     | 7.7528     |   0.0 | 93.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080585   | 0.080585   | 0.080585   |   0.0 |  0.97
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.3777     | 0.3777     | 0.3777     |   0.0 |  4.56
Other   |            | 0.07111    |            |       |  0.86

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2990 ave 2990 max 2990 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:  117354 ave 117354 max 117354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117354
Ave neighs/atom = 58.677
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 = 273.601725060365, Press = 5.1864608893713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17658.599   -17658.599   -17730.246   -17730.246     277.2799     277.2799    31731.903    31731.903   -1889.2498   -1889.2498 
   13000   -17663.982   -17663.982   -17733.926   -17733.926    270.68967    270.68967    31720.818    31720.818    256.06193    256.06193 
Loop time of 8.38612 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.303 ns/day, 2.329 hours/ns, 119.245 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1265     | 8.1265     | 8.1265     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060135   | 0.060135   | 0.060135   |   0.0 |  0.72
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.18862    | 0.18862    | 0.18862    |   0.0 |  2.25
Other   |            | 0.01082    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3001 ave 3001 max 3001 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:  117360 ave 117360 max 117360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117360
Ave neighs/atom = 58.68
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 = 273.874730158112, Press = 2.34228364160917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17663.982   -17663.982   -17733.926   -17733.926    270.68967    270.68967    31720.818    31720.818    256.06193    256.06193 
   14000   -17661.501   -17661.501   -17731.182   -17731.182    269.67032    269.67032    31722.791    31722.791   -630.74271   -630.74271 
Loop time of 8.05852 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.722 ns/day, 2.238 hours/ns, 124.092 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7196     | 7.7196     | 7.7196     |   0.0 | 95.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10023    | 0.10023    | 0.10023    |   0.0 |  1.24
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.22791    | 0.22791    | 0.22791    |   0.0 |  2.83
Other   |            | 0.01077    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2971 ave 2971 max 2971 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:  117204 ave 117204 max 117204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117204
Ave neighs/atom = 58.602
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 = 273.649620710223, Press = 5.45225664182579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17661.501   -17661.501   -17731.182   -17731.182    269.67032    269.67032    31722.791    31722.791   -630.74271   -630.74271 
   15000   -17664.347   -17664.347   -17734.022   -17734.022    269.64992    269.64992    31699.273    31699.273    2817.7625    2817.7625 
Loop time of 8.29513 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.416 ns/day, 2.304 hours/ns, 120.553 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9264     | 7.9264     | 7.9264     |   0.0 | 95.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039716   | 0.039716   | 0.039716   |   0.0 |  0.48
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.28827    | 0.28827    | 0.28827    |   0.0 |  3.48
Other   |            | 0.0407     |            |       |  0.49

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2981 ave 2981 max 2981 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:  117340 ave 117340 max 117340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117340
Ave neighs/atom = 58.67
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 = 273.313068646841, Press = 0.848029986798798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17664.347   -17664.347   -17734.022   -17734.022    269.64992    269.64992    31699.273    31699.273    2817.7625    2817.7625 
   16000   -17662.638   -17662.638   -17734.399   -17734.399    277.72222    277.72222     31730.39     31730.39   -1303.9641   -1303.9641 
Loop time of 8.70451 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.926 ns/day, 2.418 hours/ns, 114.883 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    | 8.2836     | 8.2836     | 8.2836     |   0.0 | 95.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080079   | 0.080079   | 0.080079   |   0.0 |  0.92
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.32989    | 0.32989    | 0.32989    |   0.0 |  3.79
Other   |            | 0.01089    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2985 ave 2985 max 2985 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:  117336 ave 117336 max 117336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117336
Ave neighs/atom = 58.668
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 = 273.285398064079, Press = 8.34954216590763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17662.638   -17662.638   -17734.399   -17734.399    277.72222    277.72222     31730.39     31730.39   -1303.9641   -1303.9641 
   17000   -17661.791   -17661.791   -17732.897   -17732.897     275.1856     275.1856    31716.771    31716.771   -81.085243   -81.085243 
Loop time of 8.22575 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.504 ns/day, 2.285 hours/ns, 121.569 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9459     | 7.9459     | 7.9459     |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059815   | 0.059815   | 0.059815   |   0.0 |  0.73
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.20923    | 0.20923    | 0.20923    |   0.0 |  2.54
Other   |            | 0.01071    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2981 ave 2981 max 2981 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:  117272 ave 117272 max 117272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117272
Ave neighs/atom = 58.636
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 = 273.354622357732, Press = -0.701326424698722
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17661.791   -17661.791   -17732.897   -17732.897     275.1856     275.1856    31716.771    31716.771   -81.085243   -81.085243 
   18000    -17661.68    -17661.68   -17731.527   -17731.527     270.3141     270.3141    31728.993    31728.993   -1448.5013   -1448.5013 
Loop time of 8.07353 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.702 ns/day, 2.243 hours/ns, 123.861 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    | 7.7349     | 7.7349     | 7.7349     |   0.0 | 95.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079578   | 0.079578   | 0.079578   |   0.0 |  0.99
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.2282     | 0.2282     | 0.2282     |   0.0 |  2.83
Other   |            | 0.03081    |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2981 ave 2981 max 2981 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:  117304 ave 117304 max 117304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117304
Ave neighs/atom = 58.652
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 = 273.537170938085, Press = 4.81459854527455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -17661.68    -17661.68   -17731.527   -17731.527     270.3141     270.3141    31728.993    31728.993   -1448.5013   -1448.5013 
   19000   -17661.981   -17661.981    -17732.39    -17732.39     272.4875     272.4875     31694.89     31694.89    3166.3855    3166.3855 
Loop time of 8.03372 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.755 ns/day, 2.232 hours/ns, 124.475 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7575     | 7.7575     | 7.7575     |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057065   | 0.057065   | 0.057065   |   0.0 |  0.71
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.20834    | 0.20834    | 0.20834    |   0.0 |  2.59
Other   |            | 0.01073    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2997 ave 2997 max 2997 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:  117320 ave 117320 max 117320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117320
Ave neighs/atom = 58.66
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 = 273.431220354441, Press = 0.990243418578251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17661.981   -17661.981    -17732.39    -17732.39     272.4875     272.4875     31694.89     31694.89    3166.3855    3166.3855 
   20000   -17664.495   -17664.495    -17734.71    -17734.71    271.73859    271.73859    31743.364    31743.364   -3016.9277   -3016.9277 
Loop time of 8.42127 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.260 ns/day, 2.339 hours/ns, 118.747 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    | 8.0624     | 8.0624     | 8.0624     |   0.0 | 95.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039989   | 0.039989   | 0.039989   |   0.0 |  0.47
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.28795    | 0.28795    | 0.28795    |   0.0 |  3.42
Other   |            | 0.03088    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3007 ave 3007 max 3007 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:  117486 ave 117486 max 117486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117486
Ave neighs/atom = 58.743
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 = 273.421980805777, Press = -0.458571206024415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17664.495   -17664.495    -17734.71    -17734.71    271.73859    271.73859    31743.364    31743.364   -3016.9277   -3016.9277 
   21000   -17658.814   -17658.814   -17731.069   -17731.069    279.63542    279.63542    31692.872    31692.872     2862.351     2862.351 
Loop time of 8.1798 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.563 ns/day, 2.272 hours/ns, 122.252 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    | 7.7907     | 7.7907     | 7.7907     |   0.0 | 95.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039677   | 0.039677   | 0.039677   |   0.0 |  0.49
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.28847    | 0.28847    | 0.28847    |   0.0 |  3.53
Other   |            | 0.06089    |            |       |  0.74

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2993 ave 2993 max 2993 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:  117160 ave 117160 max 117160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117160
Ave neighs/atom = 58.58
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 = 273.445689614555, Press = 2.43913099349486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17658.814   -17658.814   -17731.069   -17731.069    279.63542    279.63542    31692.872    31692.872     2862.351     2862.351 
   22000   -17663.802   -17663.802   -17734.471   -17734.471    273.49826    273.49826    31728.792    31728.792   -1143.0359   -1143.0359 
Loop time of 8.59835 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.048 ns/day, 2.388 hours/ns, 116.301 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    | 8.0789     | 8.0789     | 8.0789     |   0.0 | 93.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10014    | 0.10014    | 0.10014    |   0.0 |  1.16
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.36841    | 0.36841    | 0.36841    |   0.0 |  4.28
Other   |            | 0.05087    |            |       |  0.59

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2989 ave 2989 max 2989 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:  117422 ave 117422 max 117422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117422
Ave neighs/atom = 58.711
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 = 273.516087443214, Press = 2.21931489641429
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17663.802   -17663.802   -17734.471   -17734.471    273.49826    273.49826    31728.792    31728.792   -1143.0359   -1143.0359 
   23000   -17658.201   -17658.201   -17731.177   -17731.177    282.42483    282.42483    31716.015    31716.015    546.99697    546.99697 
Loop time of 8.00556 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.792 ns/day, 2.224 hours/ns, 124.913 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.717      | 7.717      | 7.717      |   0.0 | 96.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080148   | 0.080148   | 0.080148   |   0.0 |  1.00
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.17761    | 0.17761    | 0.17761    |   0.0 |  2.22
Other   |            | 0.03073    |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3004 ave 3004 max 3004 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:  117162 ave 117162 max 117162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117162
Ave neighs/atom = 58.581
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 = 273.577741569867, Press = 4.12401447297036
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17658.201   -17658.201   -17731.177   -17731.177    282.42483    282.42483    31716.015    31716.015    546.99697    546.99697 
   24000   -17662.336   -17662.336   -17734.243   -17734.243    278.28859    278.28859    31719.976    31719.976    144.65749    144.65749 
Loop time of 8.4361 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.242 ns/day, 2.343 hours/ns, 118.538 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1375     | 8.1375     | 8.1375     |   0.0 | 96.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060016   | 0.060016   | 0.060016   |   0.0 |  0.71
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.1878     | 0.1878     | 0.1878     |   0.0 |  2.23
Other   |            | 0.05074    |            |       |  0.60

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2990 ave 2990 max 2990 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:  117298 ave 117298 max 117298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117298
Ave neighs/atom = 58.649
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 = 273.644313747303, Press = -1.12756259343414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17662.336   -17662.336   -17734.243   -17734.243    278.28859    278.28859    31719.976    31719.976    144.65749    144.65749 
   25000   -17661.371   -17661.371   -17733.077   -17733.077    277.50815    277.50815    31710.339    31710.339    811.93514    811.93514 
Loop time of 8.2672 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.451 ns/day, 2.296 hours/ns, 120.960 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    | 8.0282     | 8.0282     | 8.0282     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059659   | 0.059659   | 0.059659   |   0.0 |  0.72
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1686     | 0.1686     | 0.1686     |   0.0 |  2.04
Other   |            | 0.01069    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2987 ave 2987 max 2987 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:  117236 ave 117236 max 117236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117236
Ave neighs/atom = 58.618
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.596579788456, Press = 3.08401196608658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17661.371   -17661.371   -17733.077   -17733.077    277.50815    277.50815    31710.339    31710.339    811.93514    811.93514 
   26000   -17663.634   -17663.634   -17733.688   -17733.688    271.11868    271.11868    31715.426    31715.426    315.24827    315.24827 
Loop time of 7.95742 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.858 ns/day, 2.210 hours/ns, 125.669 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    | 7.6985     | 7.6985     | 7.6985     |   0.0 | 96.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080099   | 0.080099   | 0.080099   |   0.0 |  1.01
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16805    | 0.16805    | 0.16805    |   0.0 |  2.11
Other   |            | 0.01072    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3014 ave 3014 max 3014 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:  117378 ave 117378 max 117378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117378
Ave neighs/atom = 58.689
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 = 273.539515959649, Press = -0.0629767576214705
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17663.634   -17663.634   -17733.688   -17733.688    271.11868    271.11868    31715.426    31715.426    315.24827    315.24827 
   27000   -17659.684   -17659.684   -17731.134   -17731.134    276.51828    276.51828    31722.716    31722.716   -958.23585   -958.23585 
Loop time of 8.37972 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.311 ns/day, 2.328 hours/ns, 119.336 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0869     | 8.0869     | 8.0869     |   0.0 | 96.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032395   | 0.032395   | 0.032395   |   0.0 |  0.39
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.24932    | 0.24932    | 0.24932    |   0.0 |  2.98
Other   |            | 0.01103    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2981 ave 2981 max 2981 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:  117292 ave 117292 max 117292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117292
Ave neighs/atom = 58.646
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 = 273.457764621489, Press = 0.904020213109878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17659.684   -17659.684   -17731.134   -17731.134    276.51828    276.51828    31722.716    31722.716   -958.23585   -958.23585 
   28000   -17663.174   -17663.174    -17732.27    -17732.27    267.41095    267.41095     31713.24     31713.24    254.28129    254.28129 
Loop time of 8.53463 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.123 ns/day, 2.371 hours/ns, 117.170 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1148     | 8.1148     | 8.1148     |   0.0 | 95.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10001    | 0.10001    | 0.10001    |   0.0 |  1.17
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.28898    | 0.28898    | 0.28898    |   0.0 |  3.39
Other   |            | 0.03083    |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2978 ave 2978 max 2978 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:  117336 ave 117336 max 117336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117336
Ave neighs/atom = 58.668
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 = 273.537005997102, Press = 0.945864450732975
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17663.174   -17663.174    -17732.27    -17732.27    267.41095    267.41095     31713.24     31713.24    254.28129    254.28129 
   29000   -17660.596   -17660.596   -17731.179   -17731.179    273.16403    273.16403    31748.666    31748.666   -4710.6836   -4710.6836 
Loop time of 8.05966 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.720 ns/day, 2.239 hours/ns, 124.075 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7608     | 7.7608     | 7.7608     |   0.0 | 96.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039871   | 0.039871   | 0.039871   |   0.0 |  0.49
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.22816    | 0.22816    | 0.22816    |   0.0 |  2.83
Other   |            | 0.03079    |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2989 ave 2989 max 2989 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:  117306 ave 117306 max 117306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117306
Ave neighs/atom = 58.653
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 = 273.555007299042, Press = 0.222963049068251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17660.596   -17660.596   -17731.179   -17731.179    273.16403    273.16403    31748.666    31748.666   -4710.6836   -4710.6836 
   30000   -17660.068   -17660.068   -17730.175   -17730.175     271.3195     271.3195    31701.983    31701.983    1578.8705    1578.8705 
Loop time of 7.86643 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.983 ns/day, 2.185 hours/ns, 127.122 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5853     | 7.5853     | 7.5853     |   0.0 | 96.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050113   | 0.050113   | 0.050113   |   0.0 |  0.64
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2202     | 0.2202     | 0.2202     |   0.0 |  2.80
Other   |            | 0.01081    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2989 ave 2989 max 2989 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:  117324 ave 117324 max 117324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117324
Ave neighs/atom = 58.662
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 = 273.537150043876, Press = 3.4876058617578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17660.068   -17660.068   -17730.175   -17730.175     271.3195     271.3195    31701.983    31701.983    1578.8705    1578.8705 
   31000   -17664.231   -17664.231   -17734.342   -17734.342    271.33726    271.33726    31729.701    31729.701   -1289.6376   -1289.6376 
Loop time of 7.94131 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.880 ns/day, 2.206 hours/ns, 125.924 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.652      | 7.652      | 7.652      |   0.0 | 96.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020262   | 0.020262   | 0.020262   |   0.0 |  0.26
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.23812    | 0.23812    | 0.23812    |   0.0 |  3.00
Other   |            | 0.03091    |            |       |  0.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3009 ave 3009 max 3009 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:  117342 ave 117342 max 117342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117342
Ave neighs/atom = 58.671
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 = 273.592896120506, Press = -1.58145510806841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17664.231   -17664.231   -17734.342   -17734.342    271.33726    271.33726    31729.701    31729.701   -1289.6376   -1289.6376 
   32000   -17663.354   -17663.354    -17733.21    -17733.21    270.35079    270.35079     31710.84     31710.84    820.87185    820.87185 
Loop time of 7.38207 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.704 ns/day, 2.051 hours/ns, 135.463 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.1431     | 7.1431     | 7.1431     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019671   | 0.019671   | 0.019671   |   0.0 |  0.27
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.2086     | 0.2086     | 0.2086     |   0.0 |  2.83
Other   |            | 0.01064    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2988 ave 2988 max 2988 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:  117220 ave 117220 max 117220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117220
Ave neighs/atom = 58.61
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 = 273.570310583123, Press = 2.07507324327592
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17663.354   -17663.354    -17733.21    -17733.21    270.35079    270.35079     31710.84     31710.84    820.87185    820.87185 
   33000    -17659.48    -17659.48   -17732.135   -17732.135    281.18194    281.18194    31704.402    31704.402    1894.0105    1894.0105 
Loop time of 7.43725 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.617 ns/day, 2.066 hours/ns, 134.458 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.1755     | 7.1755     | 7.1755     |   0.0 | 96.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060566   | 0.060566   | 0.060566   |   0.0 |  0.81
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.19007    | 0.19007    | 0.19007    |   0.0 |  2.56
Other   |            | 0.01107    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3009 ave 3009 max 3009 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:  117326 ave 117326 max 117326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117326
Ave neighs/atom = 58.663
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 = 273.509971533264, Press = -0.468475890293633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -17659.48    -17659.48   -17732.135   -17732.135    281.18194    281.18194    31704.402    31704.402    1894.0105    1894.0105 
   34000   -17662.442   -17662.442   -17733.471   -17733.471    274.88967    274.88967    31718.129    31718.129   -662.87697   -662.87697 
Loop time of 7.54733 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.448 ns/day, 2.096 hours/ns, 132.497 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    | 7.2469     | 7.2469     | 7.2469     |   0.0 | 96.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060216   | 0.060216   | 0.060216   |   0.0 |  0.80
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.22923    | 0.22923    | 0.22923    |   0.0 |  3.04
Other   |            | 0.01097    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3015 ave 3015 max 3015 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:  117330 ave 117330 max 117330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117330
Ave neighs/atom = 58.665
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 = 273.565851461265, Press = 1.90027029612306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17662.442   -17662.442   -17733.471   -17733.471    274.88967    274.88967    31718.129    31718.129   -662.87697   -662.87697 
   35000   -17660.484   -17660.484   -17731.373   -17731.373    274.34694    274.34694    31703.809    31703.809    906.04683    906.04683 
Loop time of 7.51797 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.492 ns/day, 2.088 hours/ns, 133.015 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.108      | 7.108      | 7.108      |   0.0 | 94.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019954   | 0.019954   | 0.019954   |   0.0 |  0.27
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.35911    | 0.35911    | 0.35911    |   0.0 |  4.78
Other   |            | 0.03087    |            |       |  0.41

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3005 ave 3005 max 3005 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:  117380 ave 117380 max 117380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117380
Ave neighs/atom = 58.69
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 = 273.546725633075, Press = 1.9504179683337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17660.484   -17660.484   -17731.373   -17731.373    274.34694    274.34694    31703.809    31703.809    906.04683    906.04683 
   36000   -17661.465   -17661.465   -17731.262   -17731.262    270.12153    270.12153    31736.224    31736.224   -2745.8689   -2745.8689 
Loop time of 7.20203 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.997 ns/day, 2.001 hours/ns, 138.850 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    | 6.9303     | 6.9303     | 6.9303     |   0.0 | 96.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060588   | 0.060588   | 0.060588   |   0.0 |  0.84
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.15005    | 0.15005    | 0.15005    |   0.0 |  2.08
Other   |            | 0.06104    |            |       |  0.85

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3003 ave 3003 max 3003 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:  117344 ave 117344 max 117344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117344
Ave neighs/atom = 58.672
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 = 273.503404206879, Press = 0.096530613306572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17661.465   -17661.465   -17731.262   -17731.262    270.12153    270.12153    31736.224    31736.224   -2745.8689   -2745.8689 
   37000   -17658.491   -17658.491   -17731.818   -17731.818      283.781      283.781     31721.68     31721.68    -1151.126    -1151.126 
Loop time of 6.9613 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.411 ns/day, 1.934 hours/ns, 143.651 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.7213     | 6.7213     | 6.7213     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059878   | 0.059878   | 0.059878   |   0.0 |  0.86
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16836    | 0.16836    | 0.16836    |   0.0 |  2.42
Other   |            | 0.01171    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2980 ave 2980 max 2980 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:  117368 ave 117368 max 117368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117368
Ave neighs/atom = 58.684
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 = 273.504708170489, Press = 0.90212432452625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17658.491   -17658.491   -17731.818   -17731.818      283.781      283.781     31721.68     31721.68    -1151.126    -1151.126 
   38000   -17663.841   -17663.841   -17731.499   -17731.499    261.84395    261.84395    31708.178    31708.178    427.01121    427.01121 
Loop time of 6.85246 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.609 ns/day, 1.903 hours/ns, 145.933 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.652      | 6.652      | 6.652      |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020155   | 0.020155   | 0.020155   |   0.0 |  0.29
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16938    | 0.16938    | 0.16938    |   0.0 |  2.47
Other   |            | 0.01091    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3009 ave 3009 max 3009 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:  117320 ave 117320 max 117320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117320
Ave neighs/atom = 58.66
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 = 273.541878642119, Press = 0.262565418441844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17663.841   -17663.841   -17731.499   -17731.499    261.84395    261.84395    31708.178    31708.178    427.01121    427.01121 
   39000   -17659.754   -17659.754     -17731.1     -17731.1    276.11783    276.11783    31742.343    31742.343   -3255.7575   -3255.7575 
Loop time of 6.79451 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.716 ns/day, 1.887 hours/ns, 147.178 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.5443     | 6.5443     | 6.5443     |   0.0 | 96.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060061   | 0.060061   | 0.060061   |   0.0 |  0.88
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17908    | 0.17908    | 0.17908    |   0.0 |  2.64
Other   |            | 0.011      |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2997 ave 2997 max 2997 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:  117342 ave 117342 max 117342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117342
Ave neighs/atom = 58.671
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 = 273.596772716345, Press = 0.0762016519877027
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -17659.754   -17659.754     -17731.1     -17731.1    276.11783    276.11783    31742.343    31742.343   -3255.7575   -3255.7575 
   40000   -17660.691   -17660.691   -17734.124   -17734.124    284.19107    284.19107     31705.18     31705.18    2446.4639    2446.4639 
Loop time of 7.37233 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.720 ns/day, 2.048 hours/ns, 135.642 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0416     | 7.0416     | 7.0416     |   0.0 | 95.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05997    | 0.05997    | 0.05997    |   0.0 |  0.81
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23983    | 0.23983    | 0.23983    |   0.0 |  3.25
Other   |            | 0.03085    |            |       |  0.42

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2973 ave 2973 max 2973 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:  117290 ave 117290 max 117290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117290
Ave neighs/atom = 58.645
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 = 273.569868027395, Press = 1.85374229313445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -17660.691   -17660.691   -17734.124   -17734.124    284.19107    284.19107     31705.18     31705.18    2446.4639    2446.4639 
   41000   -17665.251   -17665.251   -17735.253   -17735.253     270.9133     270.9133    31715.024    31715.024    451.33162    451.33162 
Loop time of 7.20452 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.992 ns/day, 2.001 hours/ns, 138.802 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    | 6.9036     | 6.9036     | 6.9036     |   0.0 | 95.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080006   | 0.080006   | 0.080006   |   0.0 |  1.11
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19006    | 0.19006    | 0.19006    |   0.0 |  2.64
Other   |            | 0.03084    |            |       |  0.43

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2995 ave 2995 max 2995 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:  117352 ave 117352 max 117352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117352
Ave neighs/atom = 58.676
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 = 273.503924862504, Press = 0.223489091651553
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -17665.251   -17665.251   -17735.253   -17735.253     270.9133     270.9133    31715.024    31715.024    451.33162    451.33162 
   42000   -17659.977   -17659.977   -17731.198   -17731.198    275.63472    275.63472    31726.324    31726.324   -1271.1779   -1271.1779 
Loop time of 7.08978 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.187 ns/day, 1.969 hours/ns, 141.048 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.7974     | 6.7974     | 6.7974     |   0.0 | 95.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030924   | 0.030924   | 0.030924   |   0.0 |  0.44
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.25042    | 0.25042    | 0.25042    |   0.0 |  3.53
Other   |            | 0.011      |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2996 ave 2996 max 2996 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:  117346 ave 117346 max 117346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117346
Ave neighs/atom = 58.673
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 = 273.453484552723, Press = 0.527517415820396
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -17659.977   -17659.977   -17731.198   -17731.198    275.63472    275.63472    31726.324    31726.324   -1271.1779   -1271.1779 
   43000   -17666.902   -17666.902    -17733.82    -17733.82    258.98094    258.98094    31717.531    31717.531   -2.7814472   -2.7814472 
Loop time of 7.03054 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.289 ns/day, 1.953 hours/ns, 142.237 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    | 6.7095     | 6.7095     | 6.7095     |   0.0 | 95.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06       | 0.06       | 0.06       |   0.0 |  0.85
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.22971    | 0.22971    | 0.22971    |   0.0 |  3.27
Other   |            | 0.03129    |            |       |  0.44

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2990 ave 2990 max 2990 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:  117296 ave 117296 max 117296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117296
Ave neighs/atom = 58.648
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 = 273.396096479154, Press = 0.528780929410724
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -17666.902   -17666.902    -17733.82    -17733.82    258.98094    258.98094    31717.531    31717.531   -2.7814472   -2.7814472 
   44000   -17661.127   -17661.127   -17731.936   -17731.936    274.04085    274.04085    31686.198    31686.198    4233.0993    4233.0993 
Loop time of 6.8866 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.546 ns/day, 1.913 hours/ns, 145.209 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.5759     | 6.5759     | 6.5759     |   0.0 | 95.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06037    | 0.06037    | 0.06037    |   0.0 |  0.88
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.21926    | 0.21926    | 0.21926    |   0.0 |  3.18
Other   |            | 0.03103    |            |       |  0.45

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2987 ave 2987 max 2987 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:  117304 ave 117304 max 117304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117304
Ave neighs/atom = 58.652
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 = 273.36782737146, Press = 0.953079978708859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -17661.127   -17661.127   -17731.936   -17731.936    274.04085    274.04085    31686.198    31686.198    4233.0993    4233.0993 
   45000     -17665.2     -17665.2    -17733.22    -17733.22    263.24197    263.24197    31739.508    31739.508   -3293.3425   -3293.3425 
Loop time of 6.86414 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.587 ns/day, 1.907 hours/ns, 145.685 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.5826     | 6.5826     | 6.5826     |   0.0 | 95.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060142   | 0.060142   | 0.060142   |   0.0 |  0.88
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19038    | 0.19038    | 0.19038    |   0.0 |  2.77
Other   |            | 0.031      |            |       |  0.45

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2990 ave 2990 max 2990 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:  117420 ave 117420 max 117420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 117420
Ave neighs/atom = 58.71
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"
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
31717.2215652327

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0