# 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 3.5199994325637833*${_u_distance}
variable latticeconst_converted equal 3.5199994325637833*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999943256378
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000464916 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_MishinFarkasMehl_1999_Ni__MO_400591584784_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 43614.1869077182    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.1869077182/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.1869077182/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.1869077182/(1*1*${_u_distance})
variable      V0_metal equal 43614.1869077182/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.1869077182*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.1869077182 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.90187, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17648.467   -17648.467       -17800       -17800       293.15       293.15    43614.187    43614.187    3711.0616    3711.0616 
    1000   -17500.307   -17500.307   -17655.669   -17655.669    300.55688    300.55688    44119.028    44119.028   -1173.1093   -1173.1093 
Loop time of 41.3564 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.089 ns/day, 11.488 hours/ns, 24.180 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    | 40.695     | 40.695     | 40.695     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092459   | 0.092459   | 0.092459   |   0.0 |  0.22
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.5276     | 0.5276     | 0.5276     |   0.0 |  1.28
Other   |            | 0.04147    |            |       |  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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17500.307   -17500.307   -17655.669   -17655.669    300.55688    300.55688    44119.028    44119.028   -1173.1093   -1173.1093 
    2000   -17502.319   -17502.319   -17654.099   -17654.099    293.62813    293.62813    44102.767    44102.767   -390.62069   -390.62069 
Loop time of 45.102 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.916 ns/day, 12.528 hours/ns, 22.172 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.326     | 44.326     | 44.326     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17353    | 0.17353    | 0.17353    |   0.0 |  0.38
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.56047    | 0.56047    | 0.56047    |   0.0 |  1.24
Other   |            | 0.04177    |            |       |  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:  714604 ave 714604 max 714604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714604
Ave neighs/atom = 178.651
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17502.319   -17502.319   -17654.099   -17654.099    293.62813    293.62813    44102.767    44102.767   -390.62069   -390.62069 
    3000   -17507.446   -17507.446   -17655.924   -17655.924    287.24099    287.24099     44061.87     44061.87    1371.1011    1371.1011 
Loop time of 43.2952 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.996 ns/day, 12.026 hours/ns, 23.097 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    | 42.57      | 42.57      | 42.57      |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19311    | 0.19311    | 0.19311    |   0.0 |  0.45
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.40992    | 0.40992    | 0.40992    |   0.0 |  0.95
Other   |            | 0.1221     |            |       |  0.28

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:  715024 ave 715024 max 715024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715024
Ave neighs/atom = 178.756
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17507.446   -17507.446   -17655.924   -17655.924    287.24099    287.24099     44061.87     44061.87    1371.1011    1371.1011 
    4000   -17499.976   -17499.976   -17652.688   -17652.688    295.43141    295.43141     44109.16     44109.16   -514.34562   -514.34562 
Loop time of 44.0533 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.961 ns/day, 12.237 hours/ns, 22.700 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    | 43.397     | 43.397     | 43.397     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21379    | 0.21379    | 0.21379    |   0.0 |  0.49
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.36122    | 0.36122    | 0.36122    |   0.0 |  0.82
Other   |            | 0.08169    |            |       |  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:  715604 ave 715604 max 715604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715604
Ave neighs/atom = 178.901
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17499.976   -17499.976   -17652.688   -17652.688    295.43141    295.43141     44109.16     44109.16   -514.34562   -514.34562 
    5000   -17508.044   -17508.044   -17656.282   -17656.282    286.77658    286.77658    44104.423    44104.423   -804.77209   -804.77209 
Loop time of 45.105 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.916 ns/day, 12.529 hours/ns, 22.170 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    | 44.393     | 44.393     | 44.393     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17388    | 0.17388    | 0.17388    |   0.0 |  0.39
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.45648    | 0.45648    | 0.45648    |   0.0 |  1.01
Other   |            | 0.08171    |            |       |  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:  715220 ave 715220 max 715220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715220
Ave neighs/atom = 178.805
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 = 290.791155815511, Press = 399.376539361189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17508.044   -17508.044   -17656.282   -17656.282    286.77658    286.77658    44104.423    44104.423   -804.77209   -804.77209 
    6000   -17502.173   -17502.173   -17652.612   -17652.612     291.0348     291.0348    44059.987    44059.987     1756.414     1756.414 
Loop time of 44.4176 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.945 ns/day, 12.338 hours/ns, 22.514 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    | 43.658     | 43.658     | 43.658     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11304    | 0.11304    | 0.11304    |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.58502    | 0.58502    | 0.58502    |   0.0 |  1.32
Other   |            | 0.06138    |            |       |  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:  715008 ave 715008 max 715008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715008
Ave neighs/atom = 178.752
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 = 293.219034253005, Press = 62.8271900172057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17502.173   -17502.173   -17652.612   -17652.612     291.0348     291.0348    44059.987    44059.987     1756.414     1756.414 
    7000   -17503.703   -17503.703   -17654.183   -17654.183    291.11474    291.11474    44058.576    44058.576    1713.2597    1713.2597 
Loop time of 40.798 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.118 ns/day, 11.333 hours/ns, 24.511 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    | 40.203     | 40.203     | 40.203     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075995   | 0.075995   | 0.075995   |   0.0 |  0.19
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.45853    | 0.45853    | 0.45853    |   0.0 |  1.12
Other   |            | 0.06067    |            |       |  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:  716128 ave 716128 max 716128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716128
Ave neighs/atom = 179.032
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 = 292.906214449658, Press = -14.8456971553836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17503.703   -17503.703   -17654.183   -17654.183    291.11474    291.11474    44058.576    44058.576    1713.2597    1713.2597 
    8000   -17505.554   -17505.554   -17655.477   -17655.477    290.03631    290.03631    44118.629    44118.629   -1369.3809   -1369.3809 
Loop time of 44.6287 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.936 ns/day, 12.397 hours/ns, 22.407 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    | 44.059     | 44.059     | 44.059     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093321   | 0.093321   | 0.093321   |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43518    | 0.43518    | 0.43518    |   0.0 |  0.98
Other   |            | 0.0416     |            |       |  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:  716124 ave 716124 max 716124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716124
Ave neighs/atom = 179.031
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 = 293.485682572406, Press = 4.69015352845066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17505.554   -17505.554   -17655.477   -17655.477    290.03631    290.03631    44118.629    44118.629   -1369.3809   -1369.3809 
    9000   -17500.578   -17500.578    -17651.73    -17651.73    292.41394    292.41394    44096.367    44096.367    176.58574    176.58574 
Loop time of 43.9602 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.965 ns/day, 12.211 hours/ns, 22.748 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    | 43.299     | 43.299     | 43.299     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13522    | 0.13522    | 0.13522    |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48418    | 0.48418    | 0.48418    |   0.0 |  1.10
Other   |            | 0.04165    |            |       |  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:  714954 ave 714954 max 714954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714954
Ave neighs/atom = 178.738
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.545774724507, Press = 10.4781543461977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17500.578   -17500.578    -17651.73    -17651.73    292.41394    292.41394    44096.367    44096.367    176.58574    176.58574 
   10000   -17503.678   -17503.678   -17655.203   -17655.203    293.13555    293.13555    44065.776    44065.776    1252.1513    1252.1513 
Loop time of 50.8239 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.700 ns/day, 14.118 hours/ns, 19.676 timesteps/s
31.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.177     | 50.177     | 50.177     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13416    | 0.13416    | 0.13416    |   0.0 |  0.26
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.44074    | 0.44074    | 0.44074    |   0.0 |  0.87
Other   |            | 0.07177    |            |       |  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:  715780 ave 715780 max 715780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715780
Ave neighs/atom = 178.945
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 = 293.215864421191, Press = 6.02227029895312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17503.678   -17503.678   -17655.203   -17655.203    293.13555    293.13555    44065.776    44065.776    1252.1513    1252.1513 
   11000   -17508.408   -17508.408   -17657.059   -17657.059     287.5736     287.5736    44109.079    44109.079   -1236.8448   -1236.8448 
Loop time of 50.5193 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.710 ns/day, 14.033 hours/ns, 19.794 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    | 49.604     | 49.604     | 49.604     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25386    | 0.25386    | 0.25386    |   0.0 |  0.50
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.6094     | 0.6094     | 0.6094     |   0.0 |  1.21
Other   |            | 0.05158    |            |       |  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:  715784 ave 715784 max 715784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715784
Ave neighs/atom = 178.946
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 = 293.061492404338, Press = -2.47688926639105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17508.408   -17508.408   -17657.059   -17657.059     287.5736     287.5736    44109.079    44109.079   -1236.8448   -1236.8448 
   12000   -17503.187   -17503.187   -17654.103   -17654.103    291.95769    291.95769    44121.335    44121.335   -1415.6245   -1415.6245 
Loop time of 50.7863 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.701 ns/day, 14.107 hours/ns, 19.690 timesteps/s
31.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.924     | 49.924     | 49.924     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24385    | 0.24385    | 0.24385    |   0.0 |  0.48
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.5768     | 0.5768     | 0.5768     |   0.0 |  1.14
Other   |            | 0.04149    |            |       |  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:  715078 ave 715078 max 715078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715078
Ave neighs/atom = 178.769
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 = 292.998215223519, Press = 13.264050423485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17503.187   -17503.187   -17654.103   -17654.103    291.95769    291.95769    44121.335    44121.335   -1415.6245   -1415.6245 
   13000   -17498.955   -17498.955    -17655.49    -17655.49    302.82906    302.82906    44048.404    44048.404    2093.7459    2093.7459 
Loop time of 50.2103 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.721 ns/day, 13.947 hours/ns, 19.916 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    | 49.604     | 49.604     | 49.604     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1717     | 0.1717     | 0.1717     |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.39319    | 0.39319    | 0.39319    |   0.0 |  0.78
Other   |            | 0.0417     |            |       |  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:  715094 ave 715094 max 715094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715094
Ave neighs/atom = 178.774
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 = 293.054667760426, Press = 6.38380932592694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17498.955   -17498.955    -17655.49    -17655.49    302.82906    302.82906    44048.404    44048.404    2093.7459    2093.7459 
   14000   -17506.945   -17506.945   -17657.111   -17657.111    290.50746    290.50746    44080.143    44080.143     386.8984     386.8984 
Loop time of 50.62 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.707 ns/day, 14.061 hours/ns, 19.755 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    | 49.53      | 49.53      | 49.53      |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15856    | 0.15856    | 0.15856    |   0.0 |  0.31
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.84956    | 0.84956    | 0.84956    |   0.0 |  1.68
Other   |            | 0.08169    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  716200 ave 716200 max 716200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716200
Ave neighs/atom = 179.05
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 = 293.17142964597, Press = 0.504598851233869
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17506.945   -17506.945   -17657.111   -17657.111    290.50746    290.50746    44080.143    44080.143     386.8984     386.8984 
   15000   -17505.046   -17505.046   -17657.311   -17657.311    294.56762    294.56762    44107.155    44107.155   -1097.2607   -1097.2607 
Loop time of 49.0362 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.762 ns/day, 13.621 hours/ns, 20.393 timesteps/s
32.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.416     | 48.416     | 48.416     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14362    | 0.14362    | 0.14362    |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43474    | 0.43474    | 0.43474    |   0.0 |  0.89
Other   |            | 0.04135    |            |       |  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:  715492 ave 715492 max 715492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715492
Ave neighs/atom = 178.873
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 = 293.190172299725, Press = 2.58366098165202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17505.046   -17505.046   -17657.311   -17657.311    294.56762    294.56762    44107.155    44107.155   -1097.2607   -1097.2607 
   16000   -17503.782   -17503.782   -17654.453   -17654.453    291.48426    291.48426    44058.051    44058.051    1614.1092    1614.1092 
Loop time of 50.3293 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.717 ns/day, 13.980 hours/ns, 19.869 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    | 49.43      | 49.43      | 49.43      |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2519     | 0.2519     | 0.2519     |   0.0 |  0.50
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.60541    | 0.60541    | 0.60541    |   0.0 |  1.20
Other   |            | 0.04199    |            |       |  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:  715104 ave 715104 max 715104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715104
Ave neighs/atom = 178.776
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.148342861101, Press = 5.35459531034959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17503.782   -17503.782   -17654.453   -17654.453    291.48426    291.48426    44058.051    44058.051    1614.1092    1614.1092 
   17000   -17501.353   -17501.353   -17655.528   -17655.528    298.26281    298.26281    44075.433    44075.433    861.57215    861.57215 
Loop time of 50.665 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.705 ns/day, 14.074 hours/ns, 19.738 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    | 49.679     | 49.679     | 49.679     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27924    | 0.27924    | 0.27924    |   0.0 |  0.55
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.57447    | 0.57447    | 0.57447    |   0.0 |  1.13
Other   |            | 0.1317     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  716284 ave 716284 max 716284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716284
Ave neighs/atom = 179.071
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 = 293.275338294428, Press = -4.18935673196607
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17501.353   -17501.353   -17655.528   -17655.528    298.26281    298.26281    44075.433    44075.433    861.57215    861.57215 
   18000   -17503.975   -17503.975   -17656.351   -17656.351    294.78066    294.78066    44156.354    44156.354   -3571.6479   -3571.6479 
Loop time of 50.4633 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.712 ns/day, 14.018 hours/ns, 19.816 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    | 49.451     | 49.451     | 49.451     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33818    | 0.33818    | 0.33818    |   0.0 |  0.67
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.62241    | 0.62241    | 0.62241    |   0.0 |  1.23
Other   |            | 0.05178    |            |       |  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:  715494 ave 715494 max 715494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715494
Ave neighs/atom = 178.874
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 = 293.309894661372, Press = 1.30168808591547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17503.975   -17503.975   -17656.351   -17656.351    294.78066    294.78066    44156.354    44156.354   -3571.6479   -3571.6479 
   19000   -17505.494   -17505.494   -17656.098   -17656.098    291.35331    291.35331    44076.505    44076.505    558.93874    558.93874 
Loop time of 50.2651 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.719 ns/day, 13.963 hours/ns, 19.895 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    | 49.407     | 49.407     | 49.407     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14381    | 0.14381    | 0.14381    |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.612      | 0.612      | 0.612      |   0.0 |  1.22
Other   |            | 0.1028     |            |       |  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:  714584 ave 714584 max 714584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714584
Ave neighs/atom = 178.646
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.443658453873, Press = 4.76919480233193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17505.494   -17505.494   -17656.098   -17656.098    291.35331    291.35331    44076.505    44076.505    558.93874    558.93874 
   20000   -17503.428   -17503.428   -17655.574   -17655.574    294.33811    294.33811    44076.007    44076.007    827.69741    827.69741 
Loop time of 50.3934 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.715 ns/day, 13.998 hours/ns, 19.844 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    | 49.72      | 49.72      | 49.72      |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15351    | 0.15351    | 0.15351    |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.49839    | 0.49839    | 0.49839    |   0.0 |  0.99
Other   |            | 0.02158    |            |       |  0.04

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:  715820 ave 715820 max 715820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715820
Ave neighs/atom = 178.955
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 = 293.505194862414, Press = 1.72508899634471
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17503.428   -17503.428   -17655.574   -17655.574    294.33811    294.33811    44076.007    44076.007    827.69741    827.69741 
   21000   -17507.276   -17507.276   -17656.753   -17656.753     289.1742     289.1742     44094.11     44094.11   -488.27854   -488.27854 
Loop time of 49.0429 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.762 ns/day, 13.623 hours/ns, 20.390 timesteps/s
32.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.333     | 48.333     | 48.333     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22425    | 0.22425    | 0.22425    |   0.0 |  0.46
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44373    | 0.44373    | 0.44373    |   0.0 |  0.90
Other   |            | 0.04191    |            |       |  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:  715386 ave 715386 max 715386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715386
Ave neighs/atom = 178.846
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 = 293.465099936418, Press = 0.967730765151221
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17507.276   -17507.276   -17656.753   -17656.753     289.1742     289.1742     44094.11     44094.11   -488.27854   -488.27854 
   22000   -17503.495   -17503.495   -17656.913   -17656.913    296.79859    296.79859    44096.344    44096.344   -202.61274   -202.61274 
Loop time of 48.9526 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.765 ns/day, 13.598 hours/ns, 20.428 timesteps/s
32.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.159     | 48.159     | 48.159     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2039     | 0.2039     | 0.2039     |   0.0 |  0.42
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.51759    | 0.51759    | 0.51759    |   0.0 |  1.06
Other   |            | 0.07171    |            |       |  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:  715378 ave 715378 max 715378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715378
Ave neighs/atom = 178.845
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 = 293.389897949688, Press = 4.21728043844007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17503.495   -17503.495   -17656.913   -17656.913    296.79859    296.79859    44096.344    44096.344   -202.61274   -202.61274 
   23000   -17504.088   -17504.088   -17654.907   -17654.907    291.77028    291.77028    44038.492    44038.492    2885.3035    2885.3035 
Loop time of 49.0763 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.761 ns/day, 13.632 hours/ns, 20.376 timesteps/s
32.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.325     | 48.325     | 48.325     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18984    | 0.18984    | 0.18984    |   0.0 |  0.39
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.51946    | 0.51946    | 0.51946    |   0.0 |  1.06
Other   |            | 0.04191    |            |       |  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:  715150 ave 715150 max 715150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715150
Ave neighs/atom = 178.787
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 = 293.266344173683, Press = 1.17719434359943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17504.088   -17504.088   -17654.907   -17654.907    291.77028    291.77028    44038.492    44038.492    2885.3035    2885.3035 
   24000   -17506.786   -17506.786   -17657.533   -17657.533    291.63141    291.63141    44095.137    44095.137   -493.18467   -493.18467 
Loop time of 49.2475 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.754 ns/day, 13.680 hours/ns, 20.306 timesteps/s
32.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.556     | 48.556     | 48.556     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22411    | 0.22411    | 0.22411    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42597    | 0.42597    | 0.42597    |   0.0 |  0.86
Other   |            | 0.04176    |            |       |  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:  716136 ave 716136 max 716136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716136
Ave neighs/atom = 179.034
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 = 293.266188652214, Press = -1.69242908084602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17506.786   -17506.786   -17657.533   -17657.533    291.63141    291.63141    44095.137    44095.137   -493.18467   -493.18467 
   25000   -17503.994   -17503.994   -17657.093   -17657.093     296.1814     296.1814    44127.049    44127.049   -1962.2348   -1962.2348 
Loop time of 47.4469 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.821 ns/day, 13.180 hours/ns, 21.076 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.739     | 46.739     | 46.739     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11384    | 0.11384    | 0.11384    |   0.0 |  0.24
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.49233    | 0.49233    | 0.49233    |   0.0 |  1.04
Other   |            | 0.1016     |            |       |  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:  715230 ave 715230 max 715230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715230
Ave neighs/atom = 178.808
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 = 293.219352197408, Press = 1.58656101740523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17503.994   -17503.994   -17657.093   -17657.093     296.1814     296.1814    44127.049    44127.049   -1962.2348   -1962.2348 
   26000   -17509.072   -17509.072   -17659.585   -17659.585    291.17677    291.17677    44084.627    44084.627    -261.6137    -261.6137 
Loop time of 48.0806 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.797 ns/day, 13.356 hours/ns, 20.798 timesteps/s
32.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.343     | 47.343     | 47.343     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15395    | 0.15395    | 0.15395    |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.54099    | 0.54099    | 0.54099    |   0.0 |  1.13
Other   |            | 0.04288    |            |       |  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:  714630 ave 714630 max 714630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714630
Ave neighs/atom = 178.657
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 = 293.219046477225, Press = 2.89529638920617
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17509.072   -17509.072   -17659.585   -17659.585    291.17677    291.17677    44084.627    44084.627    -261.6137    -261.6137 
   27000   -17502.488   -17502.488   -17655.249   -17655.249    295.52718    295.52718    44064.979    44064.979    1598.5993    1598.5993 
Loop time of 47.3147 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.826 ns/day, 13.143 hours/ns, 21.135 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.58      | 46.58      | 46.58      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26473    | 0.26473    | 0.26473    |   0.0 |  0.56
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.4277     | 0.4277     | 0.4277     |   0.0 |  0.90
Other   |            | 0.04205    |            |       |  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:  715052 ave 715052 max 715052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715052
Ave neighs/atom = 178.763
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 = 293.169966121889, Press = 1.61024866268809
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17502.488   -17502.488   -17655.249   -17655.249    295.52718    295.52718    44064.979    44064.979    1598.5993    1598.5993 
   28000   -17505.352   -17505.352   -17655.952   -17655.952    291.34535    291.34535    44113.024    44113.024   -1158.6003   -1158.6003 
Loop time of 47.3602 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.824 ns/day, 13.156 hours/ns, 21.115 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.493     | 46.493     | 46.493     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1842     | 0.1842     | 0.1842     |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.617      | 0.617      | 0.617      |   0.0 |  1.30
Other   |            | 0.06603    |            |       |  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:  715516 ave 715516 max 715516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715516
Ave neighs/atom = 178.879
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 = 293.088856467482, Press = -2.64509076292806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17505.352   -17505.352   -17655.952   -17655.952    291.34535    291.34535    44113.024    44113.024   -1158.6003   -1158.6003 
   29000     -17506.5     -17506.5   -17658.416   -17658.416    293.89303    293.89303     44147.92     44147.92   -3121.0505   -3121.0505 
Loop time of 47.0073 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.838 ns/day, 13.058 hours/ns, 21.273 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.277     | 46.277     | 46.277     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19221    | 0.19221    | 0.19221    |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47622    | 0.47622    | 0.47622    |   0.0 |  1.01
Other   |            | 0.06177    |            |       |  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:  715122 ave 715122 max 715122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715122
Ave neighs/atom = 178.78
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 = 293.081617445393, Press = 2.58784442244532
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000     -17506.5     -17506.5   -17658.416   -17658.416    293.89303    293.89303     44147.92     44147.92   -3121.0505   -3121.0505 
   30000    -17503.03    -17503.03   -17656.372   -17656.372    296.65057    296.65057    44070.492    44070.492    894.33259    894.33259 
Loop time of 47.4353 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.821 ns/day, 13.176 hours/ns, 21.081 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.583     | 46.583     | 46.583     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24376    | 0.24376    | 0.24376    |   0.0 |  0.51
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.54682    | 0.54682    | 0.54682    |   0.0 |  1.15
Other   |            | 0.06172    |            |       |  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:  714270 ave 714270 max 714270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714270
Ave neighs/atom = 178.567
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 = 293.046365823122, Press = 2.43388042431121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -17503.03    -17503.03   -17656.372   -17656.372    296.65057    296.65057    44070.492    44070.492    894.33259    894.33259 
   31000    -17503.87    -17503.87   -17654.831   -17654.831    292.04482    292.04482    44074.623    44074.623    902.53069    902.53069 
Loop time of 45.993 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.879 ns/day, 12.776 hours/ns, 21.742 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.948     | 44.948     | 44.948     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.294      | 0.294      | 0.294      |   0.0 |  0.64
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.56957    | 0.56957    | 0.56957    |   0.0 |  1.24
Other   |            | 0.181      |            |       |  0.39

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:  715626 ave 715626 max 715626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715626
Ave neighs/atom = 178.906
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
44090.0014663105

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0