# 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 = 4.0469996 4.0469996 4.0469996
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.469996 40.469996 40.469996)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

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

kim_interactions Al
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_000
pair_coeff * * Al
#=== END kim_interactions ====================================


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
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 121.727 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.710 ns/day, 33.813 hours/ns, 8.215 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.35     | 121.35     | 121.35     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078643   | 0.078643   | 0.078643   |   0.0 |  0.06
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.27446    | 0.27446    | 0.27446    |   0.0 |  0.23
Other   |            | 0.01867    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      344000.0 ave      344000 max      344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 113.628 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.760 ns/day, 31.563 hours/ns, 8.801 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.13     | 113.13     | 113.13     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10751    | 0.10751    | 0.10751    |   0.0 |  0.09
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.3511     | 0.3511     | 0.3511     |   0.0 |  0.31
Other   |            | 0.03819    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      331498.0 ave      331498 max      331498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331498
Ave neighs/atom = 82.874500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 116.733 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.740 ns/day, 32.426 hours/ns, 8.567 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.2      | 116.2      | 116.2      |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057787   | 0.057787   | 0.057787   |   0.0 |  0.05
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.45272    | 0.45272    | 0.45272    |   0.0 |  0.39
Other   |            | 0.01878    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      331870.0 ave      331870 max      331870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331870
Ave neighs/atom = 82.967500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 117.559 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.735 ns/day, 32.655 hours/ns, 8.506 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.18     | 117.18     | 117.18     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05754    | 0.05754    | 0.05754    |   0.0 |  0.05
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.28636    | 0.28636    | 0.28636    |   0.0 |  0.24
Other   |            | 0.03823    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      331516.0 ave      331516 max      331516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331516
Ave neighs/atom = 82.879000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 117.712 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.734 ns/day, 32.698 hours/ns, 8.495 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.19     | 117.19     | 117.19     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077306   | 0.077306   | 0.077306   |   0.0 |  0.07
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.38736    | 0.38736    | 0.38736    |   0.0 |  0.33
Other   |            | 0.05852    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      331340.0 ave      331340 max      331340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331340
Ave neighs/atom = 82.835000
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 = 294.397775369723, Press = 211.625927091604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 116.707 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.740 ns/day, 32.419 hours/ns, 8.568 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.42     | 116.42     | 116.42     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03689    | 0.03689    | 0.03689    |   0.0 |  0.03
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.21697    | 0.21697    | 0.21697    |   0.0 |  0.19
Other   |            | 0.03823    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      331794.0 ave      331794 max      331794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331794
Ave neighs/atom = 82.948500
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 = 292.605960497945, Press = 17.6910803998716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 115.404 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.749 ns/day, 32.057 hours/ns, 8.665 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.99     | 114.99     | 114.99     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1002     | 0.1002     | 0.1002     |   0.0 |  0.09
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.27432    | 0.27432    | 0.27432    |   0.0 |  0.24
Other   |            | 0.03821    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      331946.0 ave      331946 max      331946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331946
Ave neighs/atom = 82.986500
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 = 293.086792844432, Press = -17.3248750813277
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 118.9 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.727 ns/day, 33.028 hours/ns, 8.410 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.43     | 118.43     | 118.43     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12834    | 0.12834    | 0.12834    |   0.0 |  0.11
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.32246    | 0.32246    | 0.32246    |   0.0 |  0.27
Other   |            | 0.01838    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      331792.0 ave      331792 max      331792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331792
Ave neighs/atom = 82.948000
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 = 292.864232489349, Press = -3.55647764667875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 117.563 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.735 ns/day, 32.656 hours/ns, 8.506 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.07     | 117.07     | 117.07     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077144   | 0.077144   | 0.077144   |   0.0 |  0.07
Output  | 3.39e-05   | 3.39e-05   | 3.39e-05   |   0.0 |  0.00
Modify  | 0.38083    | 0.38083    | 0.38083    |   0.0 |  0.32
Other   |            | 0.03231    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      331504.0 ave      331504 max      331504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331504
Ave neighs/atom = 82.876000
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 = 293.474982217255, Press = 3.74487659394573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 118.646 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.728 ns/day, 32.957 hours/ns, 8.428 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.21     | 118.21     | 118.21     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084827   | 0.084827   | 0.084827   |   0.0 |  0.07
Output  | 2.73e-05   | 2.73e-05   | 2.73e-05   |   0.0 |  0.00
Modify  | 0.33437    | 0.33437    | 0.33437    |   0.0 |  0.28
Other   |            | 0.01814    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      331414.0 ave      331414 max      331414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331414
Ave neighs/atom = 82.853500
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 = 293.55566086632, Press = 5.29474129682788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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    57.600918    57.600918 
Loop time of 114.685 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.753 ns/day, 31.857 hours/ns, 8.720 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.16     | 114.16     | 114.16     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1085     | 0.1085     | 0.1085     |   0.0 |  0.09
Output  | 5.13e-05   | 5.13e-05   | 5.13e-05   |   0.0 |  0.00
Modify  | 0.3224     | 0.3224     | 0.3224     |   0.0 |  0.28
Other   |            | 0.09839    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      331730.0 ave      331730 max      331730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331730
Ave neighs/atom = 82.932500
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 = 293.652791072227, Press = 1.58214497735776
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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    57.600918    57.600918 
   12000   -13122.784   -13122.784   -13272.592   -13272.592    289.81521    289.81521    67604.345    67604.345   -239.45543   -239.45543 
Loop time of 104.977 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.823 ns/day, 29.160 hours/ns, 9.526 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.56     | 104.56     | 104.56     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083554   | 0.083554   | 0.083554   |   0.0 |  0.08
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.31167    | 0.31167    | 0.31167    |   0.0 |  0.30
Other   |            | 0.01872    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      331806.0 ave      331806 max      331806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331806
Ave neighs/atom = 82.951500
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 = 293.592740764688, Press = -1.7798764322521
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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   -239.45543   -239.45543 
   13000   -13119.865   -13119.865   -13270.551   -13270.551    291.51132    291.51132    67713.192    67713.192   -1211.9479   -1211.9479 
Loop time of 105.017 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.823 ns/day, 29.171 hours/ns, 9.522 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.57     | 104.57     | 104.57     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057211   | 0.057211   | 0.057211   |   0.0 |  0.05
Output  | 3.43e-05   | 3.43e-05   | 3.43e-05   |   0.0 |  0.00
Modify  | 0.33476    | 0.33476    | 0.33476    |   0.0 |  0.32
Other   |            | 0.05826    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      331712.0 ave      331712 max      331712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331712
Ave neighs/atom = 82.928000
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 = 293.459732959099, Press = 3.98132972208537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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    296.68097    296.68097    67547.882    67547.882    80.636824    80.636824 
Loop time of 104.22 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.829 ns/day, 28.950 hours/ns, 9.595 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.91     | 103.91     | 103.91     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037184   | 0.037184   | 0.037184   |   0.0 |  0.04
Output  | 2.84e-05   | 2.84e-05   | 2.84e-05   |   0.0 |  0.00
Modify  | 0.25361    | 0.25361    | 0.25361    |   0.0 |  0.24
Other   |            | 0.0182     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      331244.0 ave      331244 max      331244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331244
Ave neighs/atom = 82.811000
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 = 293.286137779255, Press = 4.36525532062425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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    296.68097    296.68097    67547.882    67547.882    80.636824    80.636824 
   15000    -13120.08    -13120.08   -13271.281   -13271.281    292.50721    292.50721    67535.398    67535.398    660.75541    660.75541 
Loop time of 107.815 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.801 ns/day, 29.949 hours/ns, 9.275 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.27     | 107.27     | 107.27     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10734    | 0.10734    | 0.10734    |   0.0 |  0.10
Output  | 2.69e-05   | 2.69e-05   | 2.69e-05   |   0.0 |  0.00
Modify  | 0.39622    | 0.39622    | 0.39622    |   0.0 |  0.37
Other   |            | 0.03875    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      331856.0 ave      331856 max      331856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331856
Ave neighs/atom = 82.964000
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 = 293.084986920512, Press = 0.763696154280431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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    292.50721    292.50721    67535.398    67535.398    660.75541    660.75541 
   16000   -13120.613   -13120.613   -13273.261   -13273.261    295.30952    295.30952    67577.087    67577.087    48.216345    48.216345 
Loop time of 105.281 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.821 ns/day, 29.245 hours/ns, 9.498 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105        | 105        | 105        |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037566   | 0.037566   | 0.037566   |   0.0 |  0.04
Output  | 2.65e-05   | 2.65e-05   | 2.65e-05   |   0.0 |  0.00
Modify  | 0.22343    | 0.22343    | 0.22343    |   0.0 |  0.21
Other   |            | 0.02343    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      331846.0 ave      331846 max      331846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331846
Ave neighs/atom = 82.961500
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 = 293.043662362856, Press = -0.783376187865757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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    295.30952    295.30952    67577.087    67577.087    48.216345    48.216345 
   17000   -13120.742   -13120.742   -13271.108   -13271.108    290.89321    290.89321    67607.244    67607.244   -139.28647   -139.28647 
Loop time of 110.732 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.780 ns/day, 30.759 hours/ns, 9.031 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.31     | 110.31     | 110.31     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057362   | 0.057362   | 0.057362   |   0.0 |  0.05
Output  | 2.75e-05   | 2.75e-05   | 2.75e-05   |   0.0 |  0.00
Modify  | 0.34793    | 0.34793    | 0.34793    |   0.0 |  0.31
Other   |            | 0.01819    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      331718.0 ave      331718 max      331718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331718
Ave neighs/atom = 82.929500
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 = 293.044685575735, Press = 0.299265483719701
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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   -139.28647   -139.28647 
   18000   -13114.578   -13114.578   -13268.799   -13268.799    298.35227    298.35227     67663.32     67663.32    -493.8705    -493.8705 
Loop time of 107.342 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.805 ns/day, 29.817 hours/ns, 9.316 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.83     | 106.83     | 106.83     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092645   | 0.092645   | 0.092645   |   0.0 |  0.09
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.38156    | 0.38156    | 0.38156    |   0.0 |  0.36
Other   |            | 0.03803    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      331704.0 ave      331704 max      331704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331704
Ave neighs/atom = 82.926000
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 = 293.207447338373, Press = 1.13771424035563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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    298.35227    298.35227     67663.32     67663.32    -493.8705    -493.8705 
   19000   -13122.221   -13122.221   -13271.669   -13271.669    289.11749    289.11749    67534.203    67534.203    577.14577    577.14577 
Loop time of 102.451 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.843 ns/day, 28.459 hours/ns, 9.761 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102        | 102        | 102        |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11769    | 0.11769    | 0.11769    |   0.0 |  0.11
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.30909    | 0.30909    | 0.30909    |   0.0 |  0.30
Other   |            | 0.02884    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      331362.0 ave      331362 max      331362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331362
Ave neighs/atom = 82.840500
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 = 293.260962188497, Press = 3.11767416327138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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    289.11749    289.11749    67534.203    67534.203    577.14577    577.14577 
   20000   -13117.075   -13117.075   -13269.971   -13269.971    295.78791    295.78791    67471.493    67471.493    1502.5728    1502.5728 
Loop time of 108.612 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.795 ns/day, 30.170 hours/ns, 9.207 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.22     | 108.22     | 108.22     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067624   | 0.067624   | 0.067624   |   0.0 |  0.06
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.29025    | 0.29025    | 0.29025    |   0.0 |  0.27
Other   |            | 0.03821    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      331826.0 ave      331826 max      331826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331826
Ave neighs/atom = 82.956500
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 = 293.321656316341, Press = 0.723688943366101
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13117.075   -13117.075   -13269.971   -13269.971    295.78791    295.78791    67471.493    67471.493    1502.5728    1502.5728 
   21000   -13119.853   -13119.853   -13270.706   -13270.706    291.83592    291.83592    67572.383    67572.383    274.47739    274.47739 
Loop time of 108.108 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.799 ns/day, 30.030 hours/ns, 9.250 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.7      | 107.7      | 107.7      |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037455   | 0.037455   | 0.037455   |   0.0 |  0.03
Output  | 4.95e-05   | 4.95e-05   | 4.95e-05   |   0.0 |  0.00
Modify  | 0.31566    | 0.31566    | 0.31566    |   0.0 |  0.29
Other   |            | 0.05828    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      331904.0 ave      331904 max      331904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331904
Ave neighs/atom = 82.976000
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 = 293.297095719394, Press = -2.79795588990637
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13119.853   -13119.853   -13270.706   -13270.706    291.83592    291.83592    67572.383    67572.383    274.47739    274.47739 
   22000   -13123.575   -13123.575   -13273.275   -13273.275    289.60409    289.60409    67624.839    67624.839   -512.46185   -512.46185 
Loop time of 97.9436 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.882 ns/day, 27.207 hours/ns, 10.210 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.507     | 97.507     | 97.507     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056999   | 0.056999   | 0.056999   |   0.0 |  0.06
Output  | 2.73e-05   | 2.73e-05   | 2.73e-05   |   0.0 |  0.00
Modify  | 0.36099    | 0.36099    | 0.36099    |   0.0 |  0.37
Other   |            | 0.01833    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      331772.0 ave      331772 max      331772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331772
Ave neighs/atom = 82.943000
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
67592.1497897074

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0