# 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 3.518121153116226*${_u_distance}
variable latticeconst_converted equal 3.518121153116226*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51812115311623
Lattice spacing in x,y,z = 3.51812 3.51812 3.51812
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.1812 35.1812 35.1812)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000463963 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MendelevKramerHao_2012_Ni__MO_832600236922_005
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43544.4062775744    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43544.4062775744/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43544.4062775744/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43544.4062775744/(1*1*${_u_distance})
variable      V0_metal equal 43544.4062775744/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43544.4062775744*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43544.4062775744 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17390.503   -17390.503   -17542.035   -17542.035       293.15       293.15    43544.406    43544.406    3716.9445    3716.9445 
    1000   -17233.133   -17233.133   -17385.042   -17385.042    293.87827    293.87827    43824.501    43824.501    2530.1333    2530.1333 
Loop time of 44.8265 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.927 ns/day, 12.452 hours/ns, 22.308 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.157     | 44.157     | 44.157     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17238    | 0.17238    | 0.17238    |   0.0 |  0.38
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.45023    | 0.45023    | 0.45023    |   0.0 |  1.00
Other   |            | 0.04673    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800000 ave 800000 max 800000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800000
Ave neighs/atom = 200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17233.133   -17233.133   -17385.042   -17385.042    293.87827    293.87827    43824.501    43824.501    2530.1333    2530.1333 
    2000   -17241.646   -17241.646   -17389.814   -17389.814    286.64163    286.64163     43878.22     43878.22    29.156233    29.156233 
Loop time of 45.1876 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.912 ns/day, 12.552 hours/ns, 22.130 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    | 44.412     | 44.412     | 44.412     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23371    | 0.23371    | 0.23371    |   0.0 |  0.52
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4803     | 0.4803     | 0.4803     |   0.0 |  1.06
Other   |            | 0.0618     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789770 ave 789770 max 789770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789770
Ave neighs/atom = 197.442
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17241.646   -17241.646   -17389.814   -17389.814    286.64163    286.64163     43878.22     43878.22    29.156233    29.156233 
    3000   -17241.318   -17241.318   -17391.284   -17391.284    290.11899    290.11899    43899.029    43899.029   -910.97528   -910.97528 
Loop time of 45.3747 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.904 ns/day, 12.604 hours/ns, 22.039 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    | 44.879     | 44.879     | 44.879     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15325    | 0.15325    | 0.15325    |   0.0 |  0.34
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.27826    | 0.27826    | 0.27826    |   0.0 |  0.61
Other   |            | 0.06456    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789062 ave 789062 max 789062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789062
Ave neighs/atom = 197.266
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17241.318   -17241.318   -17391.284   -17391.284    290.11899    290.11899    43899.029    43899.029   -910.97528   -910.97528 
    4000    -17237.75    -17237.75   -17387.651   -17387.651    289.99301    289.99301    43887.026    43887.026     -158.639     -158.639 
Loop time of 45.373 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.904 ns/day, 12.604 hours/ns, 22.040 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.727     | 44.727     | 44.727     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13319    | 0.13319    | 0.13319    |   0.0 |  0.29
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.47085    | 0.47085    | 0.47085    |   0.0 |  1.04
Other   |            | 0.04167    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789024 ave 789024 max 789024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789024
Ave neighs/atom = 197.256
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -17237.75    -17237.75   -17387.651   -17387.651    289.99301    289.99301    43887.026    43887.026     -158.639     -158.639 
    5000   -17242.891   -17242.891   -17393.722   -17393.722     291.7925     291.7925    43862.832    43862.832    445.60177    445.60177 
Loop time of 44.8594 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.926 ns/day, 12.461 hours/ns, 22.292 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    | 43.927     | 43.927     | 43.927     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30999    | 0.30999    | 0.30999    |   0.0 |  0.69
Output  | 0.030086   | 0.030086   | 0.030086   |   0.0 |  0.07
Modify  | 0.49033    | 0.49033    | 0.49033    |   0.0 |  1.09
Other   |            | 0.1017     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788464 ave 788464 max 788464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788464
Ave neighs/atom = 197.116
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 = 291.037325066502, Press = 241.717990003119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17242.891   -17242.891   -17393.722   -17393.722     291.7925     291.7925    43862.832    43862.832    445.60177    445.60177 
    6000   -17238.608   -17238.608   -17389.123   -17389.123    291.18239    291.18239    43846.547    43846.547    1368.7992    1368.7992 
Loop time of 47.0232 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.837 ns/day, 13.062 hours/ns, 21.266 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    | 46.189     | 46.189     | 46.189     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11303    | 0.11303    | 0.11303    |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.65902    | 0.65902    | 0.65902    |   0.0 |  1.40
Other   |            | 0.06171    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789772 ave 789772 max 789772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789772
Ave neighs/atom = 197.443
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.662096032011, Press = 11.2260867532773
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17238.608   -17238.608   -17389.123   -17389.123    291.18239    291.18239    43846.547    43846.547    1368.7992    1368.7992 
    7000   -17243.381   -17243.381   -17391.483   -17391.483    286.51279    286.51279    43872.321    43872.321    58.530093    58.530093 
Loop time of 45.4778 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.900 ns/day, 12.633 hours/ns, 21.989 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    | 44.928     | 44.928     | 44.928     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11342    | 0.11342    | 0.11342    |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39457    | 0.39457    | 0.39457    |   0.0 |  0.87
Other   |            | 0.04202    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789202 ave 789202 max 789202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789202
Ave neighs/atom = 197.3
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.009686409206, Press = -9.8885081588688
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17243.381   -17243.381   -17391.483   -17391.483    286.51279    286.51279    43872.321    43872.321    58.530093    58.530093 
    8000   -17239.238   -17239.238   -17388.433   -17388.433    288.62877    288.62877    43921.437    43921.437    -1669.623    -1669.623 
Loop time of 43.016 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.009 ns/day, 11.949 hours/ns, 23.247 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    | 42.356     | 42.356     | 42.356     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16341    | 0.16341    | 0.16341    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41482    | 0.41482    | 0.41482    |   0.0 |  0.96
Other   |            | 0.08149    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788782 ave 788782 max 788782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788782
Ave neighs/atom = 197.196
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.767086062209, Press = -12.4732257696458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17239.238   -17239.238   -17388.433   -17388.433    288.62877    288.62877    43921.437    43921.437    -1669.623    -1669.623 
    9000   -17241.836   -17241.836   -17395.311   -17395.311    296.90765    296.90765    43954.762    43954.762   -3094.1465   -3094.1465 
Loop time of 43.5786 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.983 ns/day, 12.105 hours/ns, 22.947 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    | 42.724     | 42.724     | 42.724     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19333    | 0.19333    | 0.19333    |   0.0 |  0.44
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.55903    | 0.55903    | 0.55903    |   0.0 |  1.28
Other   |            | 0.1019     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788380 ave 788380 max 788380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788380
Ave neighs/atom = 197.095
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.110848918817, Press = 3.39973542651069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17241.836   -17241.836   -17395.311   -17395.311    296.90765    296.90765    43954.762    43954.762   -3094.1465   -3094.1465 
   10000   -17238.566   -17238.566   -17390.625   -17390.625    294.16951    294.16951    43895.746    43895.746   -618.11816   -618.11816 
Loop time of 42.3861 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.038 ns/day, 11.774 hours/ns, 23.593 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.666     | 41.666     | 41.666     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15351    | 0.15351    | 0.15351    |   0.0 |  0.36
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.52501    | 0.52501    | 0.52501    |   0.0 |  1.24
Other   |            | 0.04153    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788246 ave 788246 max 788246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788246
Ave neighs/atom = 197.061
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.214312414507, Press = 10.0932871971894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17238.566   -17238.566   -17390.625   -17390.625    294.16951    294.16951    43895.746    43895.746   -618.11816   -618.11816 
   11000     -17238.4     -17238.4   -17391.599   -17391.599     296.3754     296.3754    43859.204    43859.204    840.11882    840.11882 
Loop time of 40.7461 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.120 ns/day, 11.318 hours/ns, 24.542 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    | 40.012     | 40.012     | 40.012     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17038    | 0.17038    | 0.17038    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.52234    | 0.52234    | 0.52234    |   0.0 |  1.28
Other   |            | 0.04172    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788956 ave 788956 max 788956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788956
Ave neighs/atom = 197.239
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.115498743453, Press = 3.82843025325358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000     -17238.4     -17238.4   -17391.599   -17391.599     296.3754     296.3754    43859.204    43859.204    840.11882    840.11882 
   12000   -17237.484   -17237.484    -17393.05    -17393.05    300.95261    300.95261    43873.817    43873.817    101.22633    101.22633 
Loop time of 42.8964 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.014 ns/day, 11.916 hours/ns, 23.312 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    | 42.366     | 42.366     | 42.366     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12353    | 0.12353    | 0.12353    |   0.0 |  0.29
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38473    | 0.38473    | 0.38473    |   0.0 |  0.90
Other   |            | 0.02172    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789186 ave 789186 max 789186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789186
Ave neighs/atom = 197.297
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.375391219594, Press = -0.826282244898983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17237.484   -17237.484    -17393.05    -17393.05    300.95261    300.95261    43873.817    43873.817    101.22633    101.22633 
   13000   -17237.349   -17237.349   -17390.469   -17390.469    296.22122    296.22122    43898.304    43898.304   -783.81109   -783.81109 
Loop time of 40.3802 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.140 ns/day, 11.217 hours/ns, 24.765 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.662     | 39.662     | 39.662     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.153      | 0.153      | 0.153      |   0.0 |  0.38
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.49371    | 0.49371    | 0.49371    |   0.0 |  1.22
Other   |            | 0.07161    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789400 ave 789400 max 789400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789400
Ave neighs/atom = 197.35
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.408451035967, Press = -10.1234220915201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17237.349   -17237.349   -17390.469   -17390.469    296.22122    296.22122    43898.304    43898.304   -783.81109   -783.81109 
   14000   -17237.727   -17237.727    -17389.48    -17389.48    293.57759    293.57759    43953.486    43953.486   -2795.7498   -2795.7498 
Loop time of 40.4909 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.134 ns/day, 11.247 hours/ns, 24.697 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    | 39.991     | 39.991     | 39.991     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053015   | 0.053015   | 0.053015   |   0.0 |  0.13
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42529    | 0.42529    | 0.42529    |   0.0 |  1.05
Other   |            | 0.02154    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789102 ave 789102 max 789102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789102
Ave neighs/atom = 197.275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.363111982436, Press = -2.13125889845492
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17237.727   -17237.727    -17389.48    -17389.48    293.57759    293.57759    43953.486    43953.486   -2795.7498   -2795.7498 
   15000   -17235.763   -17235.763   -17386.565   -17386.565    291.73577    291.73577    43895.184    43895.184   -527.50547   -527.50547 
Loop time of 39.4734 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.189 ns/day, 10.965 hours/ns, 25.334 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    | 38.805     | 38.805     | 38.805     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15318    | 0.15318    | 0.15318    |   0.0 |  0.39
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.47411    | 0.47411    | 0.47411    |   0.0 |  1.20
Other   |            | 0.04153    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  787702 ave 787702 max 787702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 787702
Ave neighs/atom = 196.925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.329324817013, Press = 2.47169089929424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17235.763   -17235.763   -17386.565   -17386.565    291.73577    291.73577    43895.184    43895.184   -527.50547   -527.50547 
   16000   -17239.076   -17239.076   -17392.095   -17392.095    296.02637    296.02637    43895.325    43895.325   -790.48182   -790.48182 
Loop time of 43.9752 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.965 ns/day, 12.215 hours/ns, 22.740 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    | 43.219     | 43.219     | 43.219     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13716    | 0.13716    | 0.13716    |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4722     | 0.4722     | 0.4722     |   0.0 |  1.07
Other   |            | 0.1473     |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788804 ave 788804 max 788804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788804
Ave neighs/atom = 197.201
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.533080475371, Press = 1.19807594847697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17239.076   -17239.076   -17392.095   -17392.095    296.02637    296.02637    43895.325    43895.325   -790.48182   -790.48182 
   17000   -17238.429   -17238.429   -17390.689   -17390.689    294.55663    294.55663    43889.363    43889.363   -363.30155   -363.30155 
Loop time of 46.4469 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.860 ns/day, 12.902 hours/ns, 21.530 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.718     | 45.718     | 45.718     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083193   | 0.083193   | 0.083193   |   0.0 |  0.18
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.58364    | 0.58364    | 0.58364    |   0.0 |  1.26
Other   |            | 0.06169    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789300 ave 789300 max 789300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789300
Ave neighs/atom = 197.325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.587323884019, Press = 2.57680242763512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17238.429   -17238.429   -17390.689   -17390.689    294.55663    294.55663    43889.363    43889.363   -363.30155   -363.30155 
   18000   -17241.247   -17241.247   -17392.696   -17392.696    292.98794    292.98794    43851.431    43851.431    983.82029    983.82029 
Loop time of 44.2745 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.951 ns/day, 12.298 hours/ns, 22.586 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    | 43.533     | 43.533     | 43.533     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15383    | 0.15383    | 0.15383    |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49597    | 0.49597    | 0.49597    |   0.0 |  1.12
Other   |            | 0.09179    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788902 ave 788902 max 788902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788902
Ave neighs/atom = 197.226
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.595084307581, Press = 4.30710877644312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17241.247   -17241.247   -17392.696   -17392.696    292.98794    292.98794    43851.431    43851.431    983.82029    983.82029 
   19000   -17238.115   -17238.115   -17389.537   -17389.537    292.93702    292.93702     43809.38     43809.38     2710.784     2710.784 
Loop time of 45.5342 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.897 ns/day, 12.648 hours/ns, 21.961 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.926     | 44.926     | 44.926     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15352    | 0.15352    | 0.15352    |   0.0 |  0.34
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.41889    | 0.41889    | 0.41889    |   0.0 |  0.92
Other   |            | 0.03557    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789526 ave 789526 max 789526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789526
Ave neighs/atom = 197.381
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.518485923797, Press = 1.36297076174951
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17238.115   -17238.115   -17389.537   -17389.537    292.93702    292.93702     43809.38     43809.38     2710.784     2710.784 
   20000   -17240.293   -17240.293    -17390.83    -17390.83     291.2233     291.2233    43851.592    43851.592    1069.9202    1069.9202 
Loop time of 44.7812 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.929 ns/day, 12.439 hours/ns, 22.331 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.055     | 44.055     | 44.055     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23771    | 0.23771    | 0.23771    |   0.0 |  0.53
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43023    | 0.43023    | 0.43023    |   0.0 |  0.96
Other   |            | 0.05795    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789664 ave 789664 max 789664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789664
Ave neighs/atom = 197.416
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.485189600697, Press = -1.89762767827922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17240.293   -17240.293    -17390.83    -17390.83     291.2233     291.2233    43851.592    43851.592    1069.9202    1069.9202 
   21000    -17244.15    -17244.15   -17394.897   -17394.897    291.62948    291.62948    43865.709    43865.709    208.71571    208.71571 
Loop time of 45.5574 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.897 ns/day, 12.655 hours/ns, 21.950 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    | 44.877     | 44.877     | 44.877     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12887    | 0.12887    | 0.12887    |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48775    | 0.48775    | 0.48775    |   0.0 |  1.07
Other   |            | 0.06329    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789224 ave 789224 max 789224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789224
Ave neighs/atom = 197.306
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.453071461366, Press = -1.15843377173265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -17244.15    -17244.15   -17394.897   -17394.897    291.62948    291.62948    43865.709    43865.709    208.71571    208.71571 
   22000   -17239.211   -17239.211    -17392.84    -17392.84    297.20567    297.20567    43903.044    43903.044   -950.04219   -950.04219 
Loop time of 45.7783 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.887 ns/day, 12.716 hours/ns, 21.844 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    | 45.179     | 45.179     | 45.179     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15357    | 0.15357    | 0.15357    |   0.0 |  0.34
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.35398    | 0.35398    | 0.35398    |   0.0 |  0.77
Other   |            | 0.09213    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789760 ave 789760 max 789760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789760
Ave neighs/atom = 197.44
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.43334293645, Press = -1.42915494434034
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17239.211   -17239.211    -17392.84    -17392.84    297.20567    297.20567    43903.044    43903.044   -950.04219   -950.04219 
   23000   -17239.414   -17239.414   -17391.626   -17391.626    294.46603    294.46603    43929.791    43929.791   -1957.9585   -1957.9585 
Loop time of 47.4421 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.821 ns/day, 13.178 hours/ns, 21.078 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.741     | 46.741     | 46.741     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1135     | 0.1135     | 0.1135     |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.52617    | 0.52617    | 0.52617    |   0.0 |  1.11
Other   |            | 0.06173    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788752 ave 788752 max 788752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788752
Ave neighs/atom = 197.188
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.378069170081, Press = 0.6204934524196
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17239.414   -17239.414   -17391.626   -17391.626    294.46603    294.46603    43929.791    43929.791   -1957.9585   -1957.9585 
   24000   -17244.657   -17244.657   -17392.141   -17392.141    285.31648    285.31648    43880.562    43880.562   -324.53707   -324.53707 
Loop time of 48.5085 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.781 ns/day, 13.475 hours/ns, 20.615 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.693     | 47.693     | 47.693     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21518    | 0.21518    | 0.21518    |   0.0 |  0.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.53746    | 0.53746    | 0.53746    |   0.0 |  1.11
Other   |            | 0.06263    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788996 ave 788996 max 788996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788996
Ave neighs/atom = 197.249
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.319102879348, Press = 3.11531941838761
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17244.657   -17244.657   -17392.141   -17392.141    285.31648    285.31648    43880.562    43880.562   -324.53707   -324.53707 
   25000   -17237.139   -17237.139   -17389.922   -17389.922    295.56785    295.56785    43852.278    43852.278    1149.4504    1149.4504 
Loop time of 52.5641 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.644 ns/day, 14.601 hours/ns, 19.024 timesteps/s
31.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.702     | 51.702     | 51.702     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10195    | 0.10195    | 0.10195    |   0.0 |  0.19
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.67103    | 0.67103    | 0.67103    |   0.0 |  1.28
Other   |            | 0.08885    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789396 ave 789396 max 789396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789396
Ave neighs/atom = 197.349
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.268439674843, Press = 2.31601551731083
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17237.139   -17237.139   -17389.922   -17389.922    295.56785    295.56785    43852.278    43852.278    1149.4504    1149.4504 
   26000   -17239.666   -17239.666   -17388.341   -17388.341    287.62244    287.62244    43821.428    43821.428    2309.4377    2309.4377 
Loop time of 53.0785 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.628 ns/day, 14.744 hours/ns, 18.840 timesteps/s
31.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.318     | 52.318     | 52.318     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26378    | 0.26378    | 0.26378    |   0.0 |  0.50
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.45538    | 0.45538    | 0.45538    |   0.0 |  0.86
Other   |            | 0.04184    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789110 ave 789110 max 789110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789110
Ave neighs/atom = 197.278
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.271935626491, Press = 0.515129209041576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17239.666   -17239.666   -17388.341   -17388.341    287.62244    287.62244    43821.428    43821.428    2309.4377    2309.4377 
   27000   -17234.771   -17234.771   -17389.566   -17389.566    299.46091    299.46091    43853.088    43853.088    1139.7924    1139.7924 
Loop time of 53.0977 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.627 ns/day, 14.749 hours/ns, 18.833 timesteps/s
31.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.235     | 52.235     | 52.235     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19446    | 0.19446    | 0.19446    |   0.0 |  0.37
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.60674    | 0.60674    | 0.60674    |   0.0 |  1.14
Other   |            | 0.06172    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789604 ave 789604 max 789604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789604
Ave neighs/atom = 197.401
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.289031286824, Press = -1.37605418402733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17234.771   -17234.771   -17389.566   -17389.566    299.46091    299.46091    43853.088    43853.088    1139.7924    1139.7924 
   28000   -17241.898   -17241.898   -17388.894   -17388.894    284.37383    284.37383    43884.039    43884.039   -288.19089   -288.19089 
Loop time of 52.6678 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.640 ns/day, 14.630 hours/ns, 18.987 timesteps/s
31.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.576     | 51.576     | 51.576     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27421    | 0.27421    | 0.27421    |   0.0 |  0.52
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.76559    | 0.76559    | 0.76559    |   0.0 |  1.45
Other   |            | 0.05187    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788942 ave 788942 max 788942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788942
Ave neighs/atom = 197.236
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.327843637274, Press = -0.933168610826539
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17241.898   -17241.898   -17388.894   -17388.894    284.37383    284.37383    43884.039    43884.039   -288.19089   -288.19089 
   29000   -17243.102   -17243.102   -17390.865   -17390.865    285.85664    285.85664    43903.674    43903.674   -972.36599   -972.36599 
Loop time of 53.3422 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.620 ns/day, 14.817 hours/ns, 18.747 timesteps/s
31.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.389     | 52.389     | 52.389     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3445     | 0.3445     | 0.3445     |   0.0 |  0.65
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48669    | 0.48669    | 0.48669    |   0.0 |  0.91
Other   |            | 0.1221     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788986 ave 788986 max 788986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788986
Ave neighs/atom = 197.246
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.354097511085, Press = 0.448808948970454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17243.102   -17243.102   -17390.865   -17390.865    285.85664    285.85664    43903.674    43903.674   -972.36599   -972.36599 
   30000   -17239.864   -17239.864    -17390.53    -17390.53    291.47459    291.47459    43902.013    43902.013   -850.08248   -850.08248 
Loop time of 53.702 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.609 ns/day, 14.917 hours/ns, 18.621 timesteps/s
30.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.941     | 52.941     | 52.941     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11386    | 0.11386    | 0.11386    |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.5551     | 0.5551     | 0.5551     |   0.0 |  1.03
Other   |            | 0.09177    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788530 ave 788530 max 788530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788530
Ave neighs/atom = 197.132
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.295193638225, Press = 0.851624128439471
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17239.864   -17239.864    -17390.53    -17390.53    291.47459    291.47459    43902.013    43902.013   -850.08248   -850.08248 
   31000   -17240.595   -17240.595   -17390.432   -17390.432    289.87139    289.87139    43897.303    43897.303   -690.15644   -690.15644 
Loop time of 52.9941 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.630 ns/day, 14.721 hours/ns, 18.870 timesteps/s
31.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.195     | 52.195     | 52.195     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11433    | 0.11433    | 0.11433    |   0.0 |  0.22
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.60268    | 0.60268    | 0.60268    |   0.0 |  1.14
Other   |            | 0.08196    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788654 ave 788654 max 788654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788654
Ave neighs/atom = 197.163
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.349842198616, Press = 0.666892568344751
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17240.595   -17240.595   -17390.432   -17390.432    289.87139    289.87139    43897.303    43897.303   -690.15644   -690.15644 
   32000   -17238.013   -17238.013   -17390.931   -17390.931    295.83068    295.83068    43885.683    43885.683   -198.29262   -198.29262 
Loop time of 53.0452 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.629 ns/day, 14.735 hours/ns, 18.852 timesteps/s
30.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.338     | 52.338     | 52.338     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16362    | 0.16362    | 0.16362    |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49207    | 0.49207    | 0.49207    |   0.0 |  0.93
Other   |            | 0.0517     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788884 ave 788884 max 788884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788884
Ave neighs/atom = 197.221
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.384377493408, Press = 1.13373464103916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17238.013   -17238.013   -17390.931   -17390.931    295.83068    295.83068    43885.683    43885.683   -198.29262   -198.29262 
   33000   -17243.344   -17243.344    -17392.72    -17392.72    288.97808    288.97808    43855.232    43855.232    815.71075    815.71075 
Loop time of 53.0685 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.628 ns/day, 14.741 hours/ns, 18.844 timesteps/s
31.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.972     | 51.972     | 51.972     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26418    | 0.26418    | 0.26418    |   0.0 |  0.50
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.66795    | 0.66795    | 0.66795    |   0.0 |  1.26
Other   |            | 0.1645     |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788950 ave 788950 max 788950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788950
Ave neighs/atom = 197.238
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.346398219811, Press = 0.971955903508516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17243.344   -17243.344    -17392.72    -17392.72    288.97808    288.97808    43855.232    43855.232    815.71075    815.71075 
   34000   -17242.024   -17242.024   -17392.031   -17392.031    290.19979    290.19979    43827.109    43827.109    1920.6311    1920.6311 
Loop time of 54.9957 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.571 ns/day, 15.277 hours/ns, 18.183 timesteps/s
30.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.206     | 54.206     | 54.206     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27182    | 0.27182    | 0.27182    |   0.0 |  0.49
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.47602    | 0.47602    | 0.47602    |   0.0 |  0.87
Other   |            | 0.04206    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789646 ave 789646 max 789646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789646
Ave neighs/atom = 197.411
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
43878.3100277946

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0