# 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 4.0469995588064185*${_u_distance}
variable latticeconst_converted equal 4.0469995588064185*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04699955880642
Lattice spacing in x,y,z = 4.047 4.047 4.047
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.47 40.47 40.47)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.010581 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_871795249052_000-files/b'library.NAlTi' N Al Ti ./SM_871795249052_000-files/b'meam.NAlTi' Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66282.5901451204    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66282.5901451204/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66282.5901451204/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66282.5901451204/(1*1*${_u_distance})
variable      V0_metal equal 66282.5901451204/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66282.5901451204*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66282.5901451204 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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13276.467   -13276.467       -13428       -13428       293.15       293.15     66282.59     66282.59    2441.8931    2441.8931 
    1000   -13110.758   -13110.758   -13258.743   -13258.743    286.28805    286.28805    67571.031    67571.031    1263.9908    1263.9908 
Loop time of 121.175 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.713 ns/day, 33.660 hours/ns, 8.253 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.68     | 120.68     | 120.68     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098561   | 0.098561   | 0.098561   |   0.0 |  0.08
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.35241    | 0.35241    | 0.35241    |   0.0 |  0.29
Other   |            | 0.03935    |            |       |  0.03

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:    172000 ave 172000 max 172000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
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) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13110.758   -13110.758   -13258.743   -13258.743    286.28805    286.28805    67571.031    67571.031    1263.9908    1263.9908 
    2000   -13124.212   -13124.212    -13273.28    -13273.28     288.3812     288.3812    67556.058    67556.058    253.59171    253.59171 
Loop time of 116.976 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.739 ns/day, 32.493 hours/ns, 8.549 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.43     | 116.43     | 116.43     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058477   | 0.058477   | 0.058477   |   0.0 |  0.05
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.36519    | 0.36519    | 0.36519    |   0.0 |  0.31
Other   |            | 0.1171     |            |       |  0.10

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:    165749 ave 165749 max 165749 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331498 ave 331498 max 331498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331498
Ave neighs/atom = 82.8745
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) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13124.212   -13124.212    -13273.28    -13273.28     288.3812     288.3812    67556.058    67556.058    253.59171    253.59171 
    3000   -13119.311   -13119.311   -13270.431   -13270.431    292.35103    292.35103     67610.24     67610.24   -79.988219   -79.988219 
Loop time of 117.561 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.735 ns/day, 32.656 hours/ns, 8.506 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.14     | 117.14     | 117.14     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088832   | 0.088832   | 0.088832   |   0.0 |  0.08
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.3147     | 0.3147     | 0.3147     |   0.0 |  0.27
Other   |            | 0.01948    |            |       |  0.02

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:    165935 ave 165935 max 165935 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331870 ave 331870 max 331870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331870
Ave neighs/atom = 82.9675
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) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13119.311   -13119.311   -13270.431   -13270.431    292.35103    292.35103     67610.24     67610.24   -79.988219   -79.988219 
    4000   -13118.304   -13118.304   -13270.378   -13270.378    294.19697    294.19697    67630.116    67630.116   -298.88212   -298.88212 
Loop time of 114.257 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.756 ns/day, 31.738 hours/ns, 8.752 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.8      | 113.8      | 113.8      |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11869    | 0.11869    | 0.11869    |   0.0 |  0.10
Output  | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 |   0.0 |  0.00
Modify  | 0.27503    | 0.27503    | 0.27503    |   0.0 |  0.24
Other   |            | 0.06007    |            |       |  0.05

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:    165758 ave 165758 max 165758 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331516 ave 331516 max 331516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331516
Ave neighs/atom = 82.879
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13118.304   -13118.304   -13270.378   -13270.378    294.19697    294.19697    67630.116    67630.116   -298.88212   -298.88212 
    5000   -13123.795   -13123.795   -13272.717   -13272.717    288.09933    288.09933    67597.927    67597.927   -180.81666   -180.81666 
Loop time of 112.31 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.769 ns/day, 31.197 hours/ns, 8.904 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.94     | 111.94     | 111.94     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058559   | 0.058559   | 0.058559   |   0.0 |  0.05
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26574    | 0.26574    | 0.26574    |   0.0 |  0.24
Other   |            | 0.04152    |            |       |  0.04

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:    165670 ave 165670 max 165670 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331340 ave 331340 max 331340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331340
Ave neighs/atom = 82.835
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 = 294.397775369731, Press = 211.625927095828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13123.795   -13123.795   -13272.717   -13272.717    288.09933    288.09933    67597.927    67597.927   -180.81666   -180.81666 
    6000   -13117.408   -13117.408   -13272.622   -13272.622     300.2727     300.2727    67498.153    67498.153    1014.5738    1014.5738 
Loop time of 104.563 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.826 ns/day, 29.045 hours/ns, 9.564 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.08     | 104.08     | 104.08     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078876   | 0.078876   | 0.078876   |   0.0 |  0.08
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.34005    | 0.34005    | 0.34005    |   0.0 |  0.33
Other   |            | 0.05959    |            |       |  0.06

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:    165897 ave 165897 max 165897 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331794 ave 331794 max 331794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331794
Ave neighs/atom = 82.9485
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 = 292.605960497934, Press = 17.6910804019269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13117.408   -13117.408   -13272.622   -13272.622     300.2727     300.2727    67498.153    67498.153    1014.5738    1014.5738 
    7000   -13121.092   -13121.092   -13273.386   -13273.386    294.62445    294.62445    67532.699    67532.699    513.94279    513.94279 
Loop time of 125.756 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.687 ns/day, 34.932 hours/ns, 7.952 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    | 125.19     | 125.19     | 125.19     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15911    | 0.15911    | 0.15911    |   0.0 |  0.13
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36703    | 0.36703    | 0.36703    |   0.0 |  0.29
Other   |            | 0.03955    |            |       |  0.03

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:    165973 ave 165973 max 165973 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331946 ave 331946 max 331946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331946
Ave neighs/atom = 82.9865
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 = 293.086792844445, Press = -17.324875084164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13121.092   -13121.092   -13273.386   -13273.386    294.62445    294.62445    67532.699    67532.699    513.94279    513.94279 
    8000    -13119.35    -13119.35   -13272.005   -13272.005    295.32134    295.32134    67686.984    67686.984   -1008.8883   -1008.8883 
Loop time of 133.509 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.647 ns/day, 37.086 hours/ns, 7.490 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    | 132.98     | 132.98     | 132.98     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15968    | 0.15968    | 0.15968    |   0.0 |  0.12
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34542    | 0.34542    | 0.34542    |   0.0 |  0.26
Other   |            | 0.0198     |            |       |  0.01

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:    165896 ave 165896 max 165896 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331792 ave 331792 max 331792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331792
Ave neighs/atom = 82.948
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 = 292.864232489414, Press = -3.5564776388983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13119.35    -13119.35   -13272.005   -13272.005    295.32134    295.32134    67686.984    67686.984   -1008.8883   -1008.8883 
    9000   -13117.505   -13117.505   -13270.257   -13270.257    295.50989    295.50989    67670.207    67670.207   -694.27067   -694.27067 
Loop time of 135.952 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.636 ns/day, 37.764 hours/ns, 7.356 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.21     | 135.21     | 135.21     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095258   | 0.095258   | 0.095258   |   0.0 |  0.07
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.60424    | 0.60424    | 0.60424    |   0.0 |  0.44
Other   |            | 0.03983    |            |       |  0.03

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:    165752 ave 165752 max 165752 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331504 ave 331504 max 331504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331504
Ave neighs/atom = 82.876
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 = 293.474982217569, Press = 3.74487660040775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13117.505   -13117.505   -13270.257   -13270.257    295.50989    295.50989    67670.207    67670.207   -694.27067   -694.27067 
   10000   -13121.918   -13121.918   -13271.202   -13271.202    288.79825    288.79825    67580.731    67580.731    126.26161    126.26161 
Loop time of 134.405 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.643 ns/day, 37.335 hours/ns, 7.440 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    | 133.8      | 133.8      | 133.8      |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11959    | 0.11959    | 0.11959    |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42259    | 0.42259    | 0.42259    |   0.0 |  0.31
Other   |            | 0.05995    |            |       |  0.04

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:    165707 ave 165707 max 165707 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331414 ave 331414 max 331414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331414
Ave neighs/atom = 82.8535
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 = 293.55566086593, Press = 5.29474132064929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13121.918   -13121.918   -13271.202   -13271.202    288.79825    288.79825    67580.731    67580.731    126.26161    126.26161 
   11000   -13120.385   -13120.385   -13272.022   -13272.022    293.35307    293.35307    67585.642    67585.642    57.600924    57.600924 
Loop time of 138.481 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.624 ns/day, 38.467 hours/ns, 7.221 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.84     | 137.84     | 137.84     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11878    | 0.11878    | 0.11878    |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46105    | 0.46105    | 0.46105    |   0.0 |  0.33
Other   |            | 0.05989    |            |       |  0.04

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:    165865 ave 165865 max 165865 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331730 ave 331730 max 331730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331730
Ave neighs/atom = 82.9325
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 = 293.652791072507, Press = 1.58214485089461
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13120.385   -13120.385   -13272.022   -13272.022    293.35307    293.35307    67585.642    67585.642    57.600924    57.600924 
   12000   -13122.784   -13122.784   -13272.592   -13272.592    289.81521    289.81521    67604.345    67604.345   -239.45546   -239.45546 
Loop time of 147.535 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.586 ns/day, 40.982 hours/ns, 6.778 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    | 146.77     | 146.77     | 146.77     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13913    | 0.13913    | 0.13913    |   0.0 |  0.09
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.5827     | 0.5827     | 0.5827     |   0.0 |  0.39
Other   |            | 0.03998    |            |       |  0.03

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:    165903 ave 165903 max 165903 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331806 ave 331806 max 331806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331806
Ave neighs/atom = 82.9515
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 = 293.592740761406, Press = -1.77987653454654
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13122.784   -13122.784   -13272.592   -13272.592    289.81521    289.81521    67604.345    67604.345   -239.45546   -239.45546 
   13000   -13119.865   -13119.865   -13270.551   -13270.551    291.51132    291.51132    67713.192    67713.192   -1211.9479   -1211.9479 
Loop time of 147.017 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.588 ns/day, 40.838 hours/ns, 6.802 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    | 146.39     | 146.39     | 146.39     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099671   | 0.099671   | 0.099671   |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50817    | 0.50817    | 0.50817    |   0.0 |  0.35
Other   |            | 0.01975    |            |       |  0.01

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:    165856 ave 165856 max 165856 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331712 ave 331712 max 331712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331712
Ave neighs/atom = 82.928
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 = 293.459732963761, Press = 3.98133004419535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13119.865   -13119.865   -13270.551   -13270.551    291.51132    291.51132    67713.192    67713.192   -1211.9479   -1211.9479 
   14000   -13123.881   -13123.881   -13277.238   -13277.238    296.68096    296.68096    67547.882    67547.882    80.637241    80.637241 
Loop time of 144.139 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.599 ns/day, 40.039 hours/ns, 6.938 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.51     | 143.51     | 143.51     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069229   | 0.069229   | 0.069229   |   0.0 |  0.05
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.50279    | 0.50279    | 0.50279    |   0.0 |  0.35
Other   |            | 0.06016    |            |       |  0.04

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:    165622 ave 165622 max 165622 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331244 ave 331244 max 331244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331244
Ave neighs/atom = 82.811
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 = 293.286137795677, Press = 4.36525478489694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13123.881   -13123.881   -13277.238   -13277.238    296.68096    296.68096    67547.882    67547.882    80.637241    80.637241 
   15000    -13120.08    -13120.08   -13271.281   -13271.281    292.50722    292.50722    67535.398    67535.398    660.75473    660.75473 
Loop time of 144.224 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.599 ns/day, 40.062 hours/ns, 6.934 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.43     | 143.43     | 143.43     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17007    | 0.17007    | 0.17007    |   0.0 |  0.12
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.54482    | 0.54482    | 0.54482    |   0.0 |  0.38
Other   |            | 0.0802     |            |       |  0.06

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:    165928 ave 165928 max 165928 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331856 ave 331856 max 331856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331856
Ave neighs/atom = 82.964
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 = 293.08498701193, Press = 0.763697096086424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13120.08    -13120.08   -13271.281   -13271.281    292.50722    292.50722    67535.398    67535.398    660.75473    660.75473 
   16000   -13120.613   -13120.613   -13273.261   -13273.261    295.30946    295.30946    67577.087    67577.087    48.216707    48.216707 
Loop time of 143.814 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.601 ns/day, 39.948 hours/ns, 6.953 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.15     | 143.15     | 143.15     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14957    | 0.14957    | 0.14957    |   0.0 |  0.10
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47237    | 0.47237    | 0.47237    |   0.0 |  0.33
Other   |            | 0.03992    |            |       |  0.03

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:    165923 ave 165923 max 165923 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331846 ave 331846 max 331846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331846
Ave neighs/atom = 82.9615
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 = 293.043662535607, Press = -0.783377723266966
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13120.613   -13120.613   -13273.261   -13273.261    295.30946    295.30946    67577.087    67577.087    48.216707    48.216707 
   17000   -13120.742   -13120.742   -13271.108   -13271.108    290.89321    290.89321    67607.244    67607.244   -139.28786   -139.28786 
Loop time of 142.797 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.605 ns/day, 39.666 hours/ns, 7.003 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    | 142.31     | 142.31     | 142.31     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049323   | 0.049323   | 0.049323   |   0.0 |  0.03
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.42248    | 0.42248    | 0.42248    |   0.0 |  0.30
Other   |            | 0.01989    |            |       |  0.01

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:    165859 ave 165859 max 165859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331718 ave 331718 max 331718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331718
Ave neighs/atom = 82.9295
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 = 293.044683998733, Press = 0.299273657324805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13120.742   -13120.742   -13271.108   -13271.108    290.89321    290.89321    67607.244    67607.244   -139.28786   -139.28786 
   18000   -13114.578   -13114.578   -13268.799   -13268.799    298.35211    298.35211    67663.319    67663.319   -493.87227   -493.87227 
Loop time of 136.277 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.634 ns/day, 37.855 hours/ns, 7.338 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    | 135.55     | 135.55     | 135.55     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13933    | 0.13933    | 0.13933    |   0.0 |  0.10
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.50299    | 0.50299    | 0.50299    |   0.0 |  0.37
Other   |            | 0.07973    |            |       |  0.06

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:    165852 ave 165852 max 165852 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331704 ave 331704 max 331704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331704
Ave neighs/atom = 82.926
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 = 293.207445517109, Press = 1.13774431180224
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13114.578   -13114.578   -13268.799   -13268.799    298.35211    298.35211    67663.319    67663.319   -493.87227   -493.87227 
   19000   -13122.221   -13122.221   -13271.669   -13271.669    289.11756    289.11756    67534.198    67534.198    577.20614    577.20614 
Loop time of 137.923 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.626 ns/day, 38.312 hours/ns, 7.250 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.45     | 137.45     | 137.45     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10941    | 0.10941    | 0.10941    |   0.0 |  0.08
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34216    | 0.34216    | 0.34216    |   0.0 |  0.25
Other   |            | 0.01959    |            |       |  0.01

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:    165681 ave 165681 max 165681 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331362 ave 331362 max 331362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331362
Ave neighs/atom = 82.8405
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 = 293.260958978656, Press = 3.11756281807941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13122.221   -13122.221   -13271.669   -13271.669    289.11756    289.11756    67534.198    67534.198    577.20614    577.20614 
   20000   -13117.071   -13117.071   -13269.969   -13269.969    295.78999    295.78999    67471.526    67471.526    1502.3968    1502.3968 
Loop time of 135.6 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.637 ns/day, 37.667 hours/ns, 7.375 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.07     | 135.07     | 135.07     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058872   | 0.058872   | 0.058872   |   0.0 |  0.04
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.43252    | 0.43252    | 0.43252    |   0.0 |  0.32
Other   |            | 0.03984    |            |       |  0.03

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:    165913 ave 165913 max 165913 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331826 ave 331826 max 331826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331826
Ave neighs/atom = 82.9565
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 = 293.321683114776, Press = 0.722994417780637
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13117.071   -13117.071   -13269.969   -13269.969    295.78999    295.78999    67471.526    67471.526    1502.3968    1502.3968 
   21000   -13119.863   -13119.863   -13270.711   -13270.711    291.82611    291.82611     67572.35     67572.35    274.31513    274.31513 
Loop time of 139.858 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.618 ns/day, 38.849 hours/ns, 7.150 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    | 139.06     | 139.06     | 139.06     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20178    | 0.20178    | 0.20178    |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.53264    | 0.53264    | 0.53264    |   0.0 |  0.38
Other   |            | 0.05982    |            |       |  0.04

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:    165952 ave 165952 max 165952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331904 ave 331904 max 331904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331904
Ave neighs/atom = 82.976
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 = 293.297128102942, Press = -2.79886233278984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13119.863   -13119.863   -13270.711   -13270.711    291.82611    291.82611     67572.35     67572.35    274.31513    274.31513 
   22000   -13123.573   -13123.573   -13273.263   -13273.263    289.58625    289.58625    67624.733    67624.733   -510.41803   -510.41803 
Loop time of 133.635 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.647 ns/day, 37.121 hours/ns, 7.483 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.21     | 133.21     | 133.21     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059412   | 0.059412   | 0.059412   |   0.0 |  0.04
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34245    | 0.34245    | 0.34245    |   0.0 |  0.26
Other   |            | 0.01997    |            |       |  0.01

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:    165887 ave 165887 max 165887 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331774 ave 331774 max 331774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331774
Ave neighs/atom = 82.9435
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
67592.1511135553

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0