# 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 4.086000084877014*${_u_distance}
variable latticeconst_converted equal 4.086000084877014*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08600008487701
Lattice spacing in x,y,z = 4.086 4.086 4.086
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.86 40.86 40.86)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000474215 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AcklandTichyVitek_1987v2_Ag__MO_055919219575_000
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68217.392307166    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68217.392307166/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68217.392307166/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68217.392307166/(1*1*${_u_distance})
variable      V0_metal equal 68217.392307166/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68217.392307166*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68217.392307166 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 = 7.00431
  ghost atom cutoff = 7.00431
  binsize = 3.50215, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.00431
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11718.243   -11718.243   -11869.776   -11869.776       293.15       293.15    68217.392    68217.392     2373.123     2373.123 
    1000   -11560.985   -11560.985   -11717.396   -11717.396    302.58818    302.58818    69815.162    69815.162   -108.32897   -108.32897 
Loop time of 17.2255 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.016 ns/day, 4.785 hours/ns, 58.053 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.601     | 16.601     | 16.601     |   0.0 | 96.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07739    | 0.07739    | 0.07739    |   0.0 |  0.45
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.48679    | 0.48679    | 0.48679    |   0.0 |  2.83
Other   |            | 0.06019    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11560.985   -11560.985   -11717.396   -11717.396    302.58818    302.58818    69815.162    69815.162   -108.32897   -108.32897 
    2000   -11576.394   -11576.394   -11726.496   -11726.496    290.38186    290.38186    69735.984    69735.984   -28.137535   -28.137535 
Loop time of 16.2336 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.322 ns/day, 4.509 hours/ns, 61.601 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.746     | 15.746     | 15.746     |   0.0 | 96.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097044   | 0.097044   | 0.097044   |   0.0 |  0.60
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.31119    | 0.31119    | 0.31119    |   0.0 |  1.92
Other   |            | 0.07975    |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316136 ave 316136 max 316136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316136
Ave neighs/atom = 79.034
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11576.394   -11576.394   -11726.496   -11726.496    290.38186    290.38186    69735.984    69735.984   -28.137535   -28.137535 
    3000   -11569.567   -11569.567   -11721.421   -11721.421    293.77137    293.77137     69796.87     69796.87   -289.50684   -289.50684 
Loop time of 16.7185 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.168 ns/day, 4.644 hours/ns, 59.814 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.113     | 16.113     | 16.113     |   0.0 | 96.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077612   | 0.077612   | 0.077612   |   0.0 |  0.46
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.48785    | 0.48785    | 0.48785    |   0.0 |  2.92
Other   |            | 0.0402     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316060 ave 316060 max 316060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316060
Ave neighs/atom = 79.015
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11569.567   -11569.567   -11721.421   -11721.421    293.77137    293.77137     69796.87     69796.87   -289.50684   -289.50684 
    4000    -11574.25    -11574.25   -11722.787   -11722.787    287.35514    287.35514    69722.003    69722.003    786.13791    786.13791 
Loop time of 17.1229 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.046 ns/day, 4.756 hours/ns, 58.401 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    | 16.531     | 16.531     | 16.531     |   0.0 | 96.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097077   | 0.097077   | 0.097077   |   0.0 |  0.57
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.47566    | 0.47566    | 0.47566    |   0.0 |  2.78
Other   |            | 0.01937    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316074 ave 316074 max 316074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316074
Ave neighs/atom = 79.0185
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -11574.25    -11574.25   -11722.787   -11722.787    287.35514    287.35514    69722.003    69722.003    786.13791    786.13791 
    5000   -11573.744   -11573.744   -11722.817   -11722.817     288.3922     288.3922    69753.697    69753.697    91.598917    91.598917 
Loop time of 16.9827 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.088 ns/day, 4.717 hours/ns, 58.884 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    | 16.367     | 16.367     | 16.367     |   0.0 | 96.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077325   | 0.077325   | 0.077325   |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.49826    | 0.49826    | 0.49826    |   0.0 |  2.93
Other   |            | 0.03986    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316182 ave 316182 max 316182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316182
Ave neighs/atom = 79.0455
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 = 293.767355452263, Press = 187.887105005576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11573.744   -11573.744   -11722.817   -11722.817     288.3922     288.3922    69753.697    69753.697    91.598917    91.598917 
    6000   -11570.235   -11570.235   -11722.206   -11722.206    293.99975    293.99975     69702.99     69702.99    1204.5944    1204.5944 
Loop time of 17.2423 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.011 ns/day, 4.790 hours/ns, 57.997 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    | 16.563     | 16.563     | 16.563     |   0.0 | 96.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077254   | 0.077254   | 0.077254   |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.48214    | 0.48214    | 0.48214    |   0.0 |  2.80
Other   |            | 0.1198     |            |       |  0.69

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316138 ave 316138 max 316138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316138
Ave neighs/atom = 79.0345
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 = 292.640900888569, Press = 2.00070446649751
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11570.235   -11570.235   -11722.206   -11722.206    293.99975    293.99975     69702.99     69702.99    1204.5944    1204.5944 
    7000   -11573.039   -11573.039   -11722.919   -11722.919    289.95213    289.95213    69701.042    69701.042    1029.3578    1029.3578 
Loop time of 16.931 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.103 ns/day, 4.703 hours/ns, 59.063 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    | 16.351     | 16.351     | 16.351     |   0.0 | 96.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078245   | 0.078245   | 0.078245   |   0.0 |  0.46
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44207    | 0.44207    | 0.44207    |   0.0 |  2.61
Other   |            | 0.0601     |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316172 ave 316172 max 316172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316172
Ave neighs/atom = 79.043
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 = 293.086930533962, Press = -3.66233794996664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11573.039   -11573.039   -11722.919   -11722.919    289.95213    289.95213    69701.042    69701.042    1029.3578    1029.3578 
    8000    -11568.89    -11568.89   -11722.323   -11722.323    296.82527    296.82527    69753.865    69753.865    259.61656    259.61656 
Loop time of 17.872 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.834 ns/day, 4.964 hours/ns, 55.953 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.493     | 17.493     | 17.493     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077417   | 0.077417   | 0.077417   |   0.0 |  0.43
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24163    | 0.24163    | 0.24163    |   0.0 |  1.35
Other   |            | 0.05975    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316334 ave 316334 max 316334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316334
Ave neighs/atom = 79.0835
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 = 293.023972452048, Press = 13.1124694020976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -11568.89    -11568.89   -11722.323   -11722.323    296.82527    296.82527    69753.865    69753.865    259.61656    259.61656 
    9000   -11575.307   -11575.307   -11724.928   -11724.928    289.45189    289.45189    69768.561    69768.561   -416.09178   -416.09178 
Loop time of 17.1291 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.044 ns/day, 4.758 hours/ns, 58.380 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    | 16.57      | 16.57      | 16.57      |   0.0 | 96.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097402   | 0.097402   | 0.097402   |   0.0 |  0.57
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.422      | 0.422      | 0.422      |   0.0 |  2.46
Other   |            | 0.0402     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316160 ave 316160 max 316160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316160
Ave neighs/atom = 79.04
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 = 292.676049650806, Press = -4.13039225052072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11575.307   -11575.307   -11724.928   -11724.928    289.45189    289.45189    69768.561    69768.561   -416.09178   -416.09178 
   10000   -11571.306   -11571.306   -11723.373   -11723.373    294.18365    294.18365    69764.807    69764.807   -98.169272   -98.169272 
Loop time of 16.6048 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.203 ns/day, 4.612 hours/ns, 60.224 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    | 15.794     | 15.794     | 15.794     |   0.0 | 95.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057142   | 0.057142   | 0.057142   |   0.0 |  0.34
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.67367    | 0.67367    | 0.67367    |   0.0 |  4.06
Other   |            | 0.07989    |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  315940 ave 315940 max 315940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315940
Ave neighs/atom = 78.985
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 = 292.73690951402, Press = -1.44070298697033
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11571.306   -11571.306   -11723.373   -11723.373    294.18365    294.18365    69764.807    69764.807   -98.169272   -98.169272 
   11000   -11577.389   -11577.389   -11727.724   -11727.724    290.83369    290.83369    69599.904    69599.904    2277.9403    2277.9403 
Loop time of 17.4842 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.942 ns/day, 4.857 hours/ns, 57.194 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.027     | 17.027     | 17.027     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076891   | 0.076891   | 0.076891   |   0.0 |  0.44
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36078    | 0.36078    | 0.36078    |   0.0 |  2.06
Other   |            | 0.01982    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316142 ave 316142 max 316142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316142
Ave neighs/atom = 79.0355
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 = 292.665165711503, Press = -1.53965108413633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11577.389   -11577.389   -11727.724   -11727.724    290.83369    290.83369    69599.904    69599.904    2277.9403    2277.9403 
   12000   -11570.312   -11570.312    -11722.84    -11722.84    295.07514    295.07514    69791.802    69791.802   -519.03111   -519.03111 
Loop time of 17.0924 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.055 ns/day, 4.748 hours/ns, 58.506 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    | 16.534     | 16.534     | 16.534     |   0.0 | 96.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15725    | 0.15725    | 0.15725    |   0.0 |  0.92
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36107    | 0.36107    | 0.36107    |   0.0 |  2.11
Other   |            | 0.03964    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316350 ave 316350 max 316350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316350
Ave neighs/atom = 79.0875
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 = 292.588847478638, Press = 2.60661240228302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11570.312   -11570.312    -11722.84    -11722.84    295.07514    295.07514    69791.802    69791.802   -519.03111   -519.03111 
   13000   -11575.114   -11575.114   -11727.413   -11727.413    294.63136    294.63136    69705.483    69705.483    309.87686    309.87686 
Loop time of 17.5821 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.914 ns/day, 4.884 hours/ns, 56.876 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    | 17.023     | 17.023     | 17.023     |   0.0 | 96.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11785    | 0.11785    | 0.11785    |   0.0 |  0.67
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38171    | 0.38171    | 0.38171    |   0.0 |  2.17
Other   |            | 0.05986    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316114 ave 316114 max 316114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316114
Ave neighs/atom = 79.0285
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 = 292.624940117216, Press = -3.68349518086444
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11575.114   -11575.114   -11727.413   -11727.413    294.63136    294.63136    69705.483    69705.483    309.87686    309.87686 
   14000    -11565.96    -11565.96   -11721.102   -11721.102    300.13283    300.13283    69805.378    69805.378   -447.77249   -447.77249 
Loop time of 16.6305 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.195 ns/day, 4.620 hours/ns, 60.130 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.95      | 15.95      | 15.95      |   0.0 | 95.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057334   | 0.057334   | 0.057334   |   0.0 |  0.34
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.60263    | 0.60263    | 0.60263    |   0.0 |  3.62
Other   |            | 0.02007    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316240 ave 316240 max 316240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316240
Ave neighs/atom = 79.06
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 = 292.861278374805, Press = -0.144003226690654
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -11565.96    -11565.96   -11721.102   -11721.102    300.13283    300.13283    69805.378    69805.378   -447.77249   -447.77249 
   15000   -11570.232   -11570.232   -11722.501   -11722.501    294.57342    294.57342    69902.773    69902.773   -2439.4255   -2439.4255 
Loop time of 17.1068 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.051 ns/day, 4.752 hours/ns, 58.456 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    | 16.338     | 16.338     | 16.338     |   0.0 | 95.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11694    | 0.11694    | 0.11694    |   0.0 |  0.68
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.61173    | 0.61173    | 0.61173    |   0.0 |  3.58
Other   |            | 0.03964    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316130 ave 316130 max 316130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316130
Ave neighs/atom = 79.0325
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 = 292.817040447524, Press = 1.37063251754237
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11570.232   -11570.232   -11722.501   -11722.501    294.57342    294.57342    69902.773    69902.773   -2439.4255   -2439.4255 
   16000   -11573.789   -11573.789   -11723.605   -11723.605    289.82874    289.82874    69795.421    69795.421   -728.70503   -728.70503 
Loop time of 17.6524 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.895 ns/day, 4.903 hours/ns, 56.649 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.213     | 17.213     | 17.213     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03721    | 0.03721    | 0.03721    |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34195    | 0.34195    | 0.34195    |   0.0 |  1.94
Other   |            | 0.05983    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  315930 ave 315930 max 315930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315930
Ave neighs/atom = 78.9825
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 = 292.779818327635, Press = -0.696228727719897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11573.789   -11573.789   -11723.605   -11723.605    289.82874    289.82874    69795.421    69795.421   -728.70503   -728.70503 
   17000    -11572.46    -11572.46   -11721.543   -11721.543    288.41143    288.41143    69784.713    69784.713   -235.79208   -235.79208 
Loop time of 16.0448 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.385 ns/day, 4.457 hours/ns, 62.325 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    | 15.585     | 15.585     | 15.585     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057363   | 0.057363   | 0.057363   |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32233    | 0.32233    | 0.32233    |   0.0 |  2.01
Other   |            | 0.07997    |            |       |  0.50

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  315948 ave 315948 max 315948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315948
Ave neighs/atom = 78.987
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 = 292.762626993751, Press = 2.5421806304115
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -11572.46    -11572.46   -11721.543   -11721.543    288.41143    288.41143    69784.713    69784.713   -235.79208   -235.79208 
   18000   -11573.732   -11573.732   -11725.354   -11725.354    293.32223    293.32223    69734.419    69734.419    95.748791    95.748791 
Loop time of 17.8958 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.828 ns/day, 4.971 hours/ns, 55.879 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.201     | 17.201     | 17.201     |   0.0 | 96.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096929   | 0.096929   | 0.096929   |   0.0 |  0.54
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.56303    | 0.56303    | 0.56303    |   0.0 |  3.15
Other   |            | 0.03523    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316130 ave 316130 max 316130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316130
Ave neighs/atom = 79.0325
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 = 292.848523845955, Press = -0.89269810587171
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11573.732   -11573.732   -11725.354   -11725.354    293.32223    293.32223    69734.419    69734.419    95.748791    95.748791 
   19000    -11568.98    -11568.98     -11720.4     -11720.4    292.93152    292.93152     69765.04     69765.04    239.74779    239.74779 
Loop time of 16.5032 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.235 ns/day, 4.584 hours/ns, 60.594 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.829     | 15.829     | 15.829     |   0.0 | 95.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096752   | 0.096752   | 0.096752   |   0.0 |  0.59
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.51731    | 0.51731    | 0.51731    |   0.0 |  3.13
Other   |            | 0.06006    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316084 ave 316084 max 316084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316084
Ave neighs/atom = 79.021
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 = 292.893022453759, Press = -1.40916325393596
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -11568.98    -11568.98     -11720.4     -11720.4    292.93152    292.93152     69765.04     69765.04    239.74779    239.74779 
   20000   -11574.347   -11574.347   -11725.595   -11725.595    292.60031    292.60031    69749.759    69749.759   -270.73627   -270.73627 
Loop time of 16.8077 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.140 ns/day, 4.669 hours/ns, 59.496 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.206     | 16.206     | 16.206     |   0.0 | 96.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097861   | 0.097861   | 0.097861   |   0.0 |  0.58
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44394    | 0.44394    | 0.44394    |   0.0 |  2.64
Other   |            | 0.06035    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316250 ave 316250 max 316250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316250
Ave neighs/atom = 79.0625
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 = 292.882933874309, Press = -0.3023986987876
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11574.347   -11574.347   -11725.595   -11725.595    292.60031    292.60031    69749.759    69749.759   -270.73627   -270.73627 
   21000   -11570.231   -11570.231   -11725.662   -11725.662    300.69124    300.69124    69699.217    69699.217     765.7176     765.7176 
Loop time of 16.1837 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.339 ns/day, 4.495 hours/ns, 61.790 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    | 15.653     | 15.653     | 15.653     |   0.0 | 96.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077722   | 0.077722   | 0.077722   |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43266    | 0.43266    | 0.43266    |   0.0 |  2.67
Other   |            | 0.02012    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316000 ave 316000 max 316000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316000
Ave neighs/atom = 79
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 = 292.879503184449, Press = -1.54817268353704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11570.231   -11570.231   -11725.662   -11725.662    300.69124    300.69124    69699.217    69699.217     765.7176     765.7176 
   22000   -11569.035   -11569.035   -11722.879   -11722.879    297.62289    297.62289    69762.431    69762.431    33.413986    33.413986 
Loop time of 16.2393 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.320 ns/day, 4.511 hours/ns, 61.579 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    | 15.603     | 15.603     | 15.603     |   0.0 | 96.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13709    | 0.13709    | 0.13709    |   0.0 |  0.84
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.45919    | 0.45919    | 0.45919    |   0.0 |  2.83
Other   |            | 0.03976    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316152 ave 316152 max 316152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316152
Ave neighs/atom = 79.038
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 = 292.850631952689, Press = 0.898847428802786
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11569.035   -11569.035   -11722.879   -11722.879    297.62289    297.62289    69762.431    69762.431    33.413986    33.413986 
   23000   -11573.097   -11573.097   -11724.438   -11724.438    292.77853    292.77853    69742.736    69742.736    89.508239    89.508239 
Loop time of 15.9305 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.424 ns/day, 4.425 hours/ns, 62.773 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.395     | 15.395     | 15.395     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067223   | 0.067223   | 0.067223   |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40775    | 0.40775    | 0.40775    |   0.0 |  2.56
Other   |            | 0.06011    |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316044 ave 316044 max 316044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316044
Ave neighs/atom = 79.011
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 = 292.894908746306, Press = 2.28646201292041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11573.097   -11573.097   -11724.438   -11724.438    292.77853    292.77853    69742.736    69742.736    89.508239    89.508239 
   24000   -11570.144   -11570.144   -11721.108   -11721.108    292.04989    292.04989    69707.631    69707.631    1238.0027    1238.0027 
Loop time of 16.3621 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.280 ns/day, 4.545 hours/ns, 61.117 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.723     | 15.723     | 15.723     |   0.0 | 96.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10729    | 0.10729    | 0.10729    |   0.0 |  0.66
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49168    | 0.49168    | 0.49168    |   0.0 |  3.00
Other   |            | 0.04004    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316096 ave 316096 max 316096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316096
Ave neighs/atom = 79.024
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 = 292.897323765486, Press = 1.17305666855868
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11570.144   -11570.144   -11721.108   -11721.108    292.04989    292.04989    69707.631    69707.631    1238.0027    1238.0027 
   25000    -11573.46    -11573.46   -11723.287   -11723.287    289.85209    289.85209    69781.343    69781.343    -462.6058    -462.6058 
Loop time of 15.3206 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.639 ns/day, 4.256 hours/ns, 65.271 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.751     | 14.751     | 14.751     |   0.0 | 96.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11669    | 0.11669    | 0.11669    |   0.0 |  0.76
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39233    | 0.39233    | 0.39233    |   0.0 |  2.56
Other   |            | 0.06013    |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316236 ave 316236 max 316236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316236
Ave neighs/atom = 79.059
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 = 292.953890581606, Press = 1.25487251482302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -11573.46    -11573.46   -11723.287   -11723.287    289.85209    289.85209    69781.343    69781.343    -462.6058    -462.6058 
   26000   -11566.961   -11566.961    -11721.18    -11721.18    298.34651    298.34651    69746.083    69746.083    485.20976    485.20976 
Loop time of 15.3133 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.642 ns/day, 4.254 hours/ns, 65.303 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.845     | 14.845     | 14.845     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056866   | 0.056866   | 0.056866   |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37159    | 0.37159    | 0.37159    |   0.0 |  2.43
Other   |            | 0.03999    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316038 ave 316038 max 316038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316038
Ave neighs/atom = 79.0095
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 = 293.024480284751, Press = 0.390866927081677
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -11566.961   -11566.961    -11721.18    -11721.18    298.34651    298.34651    69746.083    69746.083    485.20976    485.20976 
   27000   -11573.142   -11573.142   -11724.012   -11724.012    291.86756    291.86756    69737.289    69737.289     246.2816     246.2816 
Loop time of 15.9589 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.414 ns/day, 4.433 hours/ns, 62.661 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    | 15.435     | 15.435     | 15.435     |   0.0 | 96.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15714    | 0.15714    | 0.15714    |   0.0 |  0.98
Output  | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 |   0.0 |  0.00
Modify  | 0.34704    | 0.34704    | 0.34704    |   0.0 |  2.17
Other   |            | 0.01967    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316214 ave 316214 max 316214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316214
Ave neighs/atom = 79.0535
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 = 293.076614480082, Press = -0.664822078353272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -11573.142   -11573.142   -11724.012   -11724.012    291.86756    291.86756    69737.289    69737.289     246.2816     246.2816 
   28000    -11567.72    -11567.72   -11722.244   -11722.244     298.9372     298.9372    69700.801    69700.801    1155.0159    1155.0159 
Loop time of 15.25 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.666 ns/day, 4.236 hours/ns, 65.574 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.683     | 14.683     | 14.683     |   0.0 | 96.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09775    | 0.09775    | 0.09775    |   0.0 |  0.64
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39935    | 0.39935    | 0.39935    |   0.0 |  2.62
Other   |            | 0.0701     |            |       |  0.46

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316134 ave 316134 max 316134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316134
Ave neighs/atom = 79.0335
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 = 293.150100497357, Press = 1.39675349750305
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -11567.72    -11567.72   -11722.244   -11722.244     298.9372     298.9372    69700.801    69700.801    1155.0159    1155.0159 
   29000   -11574.813   -11574.813   -11725.023   -11725.023    290.59217    290.59217    69780.031    69780.031   -701.88725   -701.88725 
Loop time of 16.0871 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.371 ns/day, 4.469 hours/ns, 62.161 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.447     | 15.447     | 15.447     |   0.0 | 96.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15722    | 0.15722    | 0.15722    |   0.0 |  0.98
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42252    | 0.42252    | 0.42252    |   0.0 |  2.63
Other   |            | 0.06016    |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  316152 ave 316152 max 316152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316152
Ave neighs/atom = 79.038
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 = 293.169525957402, Press = 0.691232496885393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -11574.813   -11574.813   -11725.023   -11725.023    290.59217    290.59217    69780.031    69780.031   -701.88725   -701.88725 
   30000   -11571.121   -11571.121   -11723.112   -11723.112    294.03665    294.03665    69802.128    69802.128   -777.23634   -777.23634 
Loop time of 16.1589 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.347 ns/day, 4.489 hours/ns, 61.885 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    | 15.63      | 15.63      | 15.63      |   0.0 | 96.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11691    | 0.11691    | 0.11691    |   0.0 |  0.72
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3517     | 0.3517     | 0.3517     |   0.0 |  2.18
Other   |            | 0.05977    |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  315968 ave 315968 max 315968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315968
Ave neighs/atom = 78.992
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 = 293.155032248529, Press = -1.38713670561812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -11571.121   -11571.121   -11723.112   -11723.112    294.03665    294.03665    69802.128    69802.128   -777.23634   -777.23634 
   31000    -11577.67    -11577.67   -11727.181   -11727.181    289.23821    289.23821    69694.765    69694.765    512.00651    512.00651 
Loop time of 16.1316 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.356 ns/day, 4.481 hours/ns, 61.990 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    | 15.573     | 15.573     | 15.573     |   0.0 | 96.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076803   | 0.076803   | 0.076803   |   0.0 |  0.48
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46161    | 0.46161    | 0.46161    |   0.0 |  2.86
Other   |            | 0.01976    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  315950 ave 315950 max 315950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315950
Ave neighs/atom = 78.9875
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
69753.9859902339

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0