# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.4522535204887386*${_u_distance}
variable latticeconst_converted equal 3.4522535204887386*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.45225352048874
Lattice spacing in x,y,z = 3.45225 3.45225 3.45225
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (34.5225 34.5225 34.5225)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000310898 secs

variable mass_converted equal 6.941*${_u_mass}
variable mass_converted equal 6.941*1

kim_interactions Li
#=== BEGIN kim_interactions ==================================
pair_style meam/c
pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJD4bxi/library.meam Li Si /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJD4bxi/LiSi.meam Li
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 6.941

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 41144.1451552659    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1451552659/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1451552659/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1451552659/(1*1*${_u_distance})
variable      V0_metal equal 41144.1451552659/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 41144.1451552659*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 41144.1451552659 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  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) = 10.94 | 10.94 | 10.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -3224.0166   -3224.0166   -3294.5961   -3294.5961       273.15       273.15    41144.145    41144.145    1832.2678    1832.2678 
    1000   -3152.5889   -3152.5889   -3221.9841   -3221.9841    268.56659    268.56659    42786.828    42786.828   -225.27801   -225.27801 
Loop time of 52.1071 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.658 ns/day, 14.474 hours/ns, 19.191 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.661     | 51.661     | 51.661     |   0.0 | 99.14
Neigh   | 0.2474     | 0.2474     | 0.2474     |   0.0 |  0.47
Comm    | 0.052038   | 0.052038   | 0.052038   |   0.0 |  0.10
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.1379     | 0.1379     | 0.1379     |   0.0 |  0.26
Other   |            | 0.008703   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3140 ave 3140 max 3140 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59563 ave 59563 max 59563 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119126 ave 119126 max 119126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119126
Ave neighs/atom = 59.563
Neighbor list builds = 19
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) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -3152.5889   -3152.5889   -3221.9841   -3221.9841    268.56659    268.56659    42786.828    42786.828   -225.27801   -225.27801 
    2000   -3154.6156   -3154.6156    -3225.319    -3225.319    273.62912    273.62912    42728.302    42728.302   -172.15833   -172.15833 
Loop time of 51.6892 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.672 ns/day, 14.358 hours/ns, 19.346 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.246     | 51.246     | 51.246     |   0.0 | 99.14
Neigh   | 0.24005    | 0.24005    | 0.24005    |   0.0 |  0.46
Comm    | 0.053608   | 0.053608   | 0.053608   |   0.0 |  0.10
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14079    | 0.14079    | 0.14079    |   0.0 |  0.27
Other   |            | 0.008795   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3150 ave 3150 max 3150 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59549 ave 59549 max 59549 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119098 ave 119098 max 119098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119098
Ave neighs/atom = 59.549
Neighbor list builds = 21
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) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -3154.6156   -3154.6156    -3225.319    -3225.319    273.62912    273.62912    42728.302    42728.302   -172.15833   -172.15833 
    3000    -3152.108    -3152.108   -3223.5489   -3223.5489    276.48355    276.48355    42622.447    42622.447    237.09871    237.09871 
Loop time of 51.1898 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.688 ns/day, 14.219 hours/ns, 19.535 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.544     | 50.544     | 50.544     |   0.0 | 98.74
Neigh   | 0.31741    | 0.31741    | 0.31741    |   0.0 |  0.62
Comm    | 0.073041   | 0.073041   | 0.073041   |   0.0 |  0.14
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22827    | 0.22827    | 0.22827    |   0.0 |  0.45
Other   |            | 0.0268     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3150 ave 3150 max 3150 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59580 ave 59580 max 59580 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119160 ave 119160 max 119160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119160
Ave neighs/atom = 59.58
Neighbor list builds = 22
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) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -3152.108    -3152.108   -3223.5489   -3223.5489    276.48355    276.48355    42622.447    42622.447    237.09871    237.09871 
    4000   -3153.2406   -3153.2406   -3224.9126   -3224.9126     277.3784     277.3784    42736.233    42736.233   -82.388191   -82.388191 
Loop time of 48.2056 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.792 ns/day, 13.390 hours/ns, 20.744 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.732     | 47.732     | 47.732     |   0.0 | 99.02
Neigh   | 0.27394    | 0.27394    | 0.27394    |   0.0 |  0.57
Comm    | 0.031781   | 0.031781   | 0.031781   |   0.0 |  0.07
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.15877    | 0.15877    | 0.15877    |   0.0 |  0.33
Other   |            | 0.00887    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3142 ave 3142 max 3142 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59547 ave 59547 max 59547 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119094 ave 119094 max 119094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119094
Ave neighs/atom = 59.547
Neighbor list builds = 22
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) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -3153.2406   -3153.2406   -3224.9126   -3224.9126     277.3784     277.3784    42736.233    42736.233   -82.388191   -82.388191 
    5000   -3153.4451   -3153.4451   -3224.3784   -3224.3784    274.51927    274.51927    42830.242    42830.242   -459.33227   -459.33227 
Loop time of 49.547 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.744 ns/day, 13.763 hours/ns, 20.183 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.983     | 48.983     | 48.983     |   0.0 | 98.86
Neigh   | 0.30203    | 0.30203    | 0.30203    |   0.0 |  0.61
Comm    | 0.022199   | 0.022199   | 0.022199   |   0.0 |  0.04
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.19819    | 0.19819    | 0.19819    |   0.0 |  0.40
Other   |            | 0.04182    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3112 ave 3112 max 3112 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59512 ave 59512 max 59512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119024 ave 119024 max 119024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119024
Ave neighs/atom = 59.512
Neighbor list builds = 22
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 = 274.213715408826, Press = -435.06168612421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -3153.4451   -3153.4451   -3224.3784   -3224.3784    274.51927    274.51927    42830.242    42830.242   -459.33227   -459.33227 
    6000   -3151.2318   -3151.2318   -3222.3633   -3222.3633    275.28628    275.28628    42724.211    42724.211   -45.886918   -45.886918 
Loop time of 51.2704 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.685 ns/day, 14.242 hours/ns, 19.504 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.715     | 50.715     | 50.715     |   0.0 | 98.92
Neigh   | 0.28984    | 0.28984    | 0.28984    |   0.0 |  0.57
Comm    | 0.039266   | 0.039266   | 0.039266   |   0.0 |  0.08
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.21759    | 0.21759    | 0.21759    |   0.0 |  0.42
Other   |            | 0.008992   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3144 ave 3144 max 3144 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59543 ave 59543 max 59543 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119086 ave 119086 max 119086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119086
Ave neighs/atom = 59.543
Neighbor list builds = 21
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 = 273.817325798128, Press = -49.0003412320269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -3151.2318   -3151.2318   -3222.3633   -3222.3633    275.28628    275.28628    42724.211    42724.211   -45.886918   -45.886918 
    7000   -3155.3749   -3155.3749   -3225.3548   -3225.3548    270.82961    270.82961    42533.691    42533.691    304.18401    304.18401 
Loop time of 48.7045 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.774 ns/day, 13.529 hours/ns, 20.532 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.162     | 48.162     | 48.162     |   0.0 | 98.89
Neigh   | 0.26637    | 0.26637    | 0.26637    |   0.0 |  0.55
Comm    | 0.037985   | 0.037985   | 0.037985   |   0.0 |  0.08
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.21154    | 0.21154    | 0.21154    |   0.0 |  0.43
Other   |            | 0.02666    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3154 ave 3154 max 3154 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59632 ave 59632 max 59632 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119264 ave 119264 max 119264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119264
Ave neighs/atom = 59.632
Neighbor list builds = 22
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 = 273.047339383077, Press = -4.42686900912149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -3155.3749   -3155.3749   -3225.3548   -3225.3548    270.82961    270.82961    42533.691    42533.691    304.18401    304.18401 
    8000   -3151.6133   -3151.6133   -3223.1989   -3223.1989     277.0437     277.0437    42825.041    42825.041   -345.99551   -345.99551 
Loop time of 46.15 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.872 ns/day, 12.819 hours/ns, 21.668 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.701     | 45.701     | 45.701     |   0.0 | 99.03
Neigh   | 0.257      | 0.257      | 0.257      |   0.0 |  0.56
Comm    | 0.024831   | 0.024831   | 0.024831   |   0.0 |  0.05
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.14561    | 0.14561    | 0.14561    |   0.0 |  0.32
Other   |            | 0.02108    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3150 ave 3150 max 3150 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59508 ave 59508 max 59508 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119016 ave 119016 max 119016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119016
Ave neighs/atom = 59.508
Neighbor list builds = 21
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 = 272.664176278571, Press = -3.97120632881744
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -3151.6133   -3151.6133   -3223.1989   -3223.1989     277.0437     277.0437    42825.041    42825.041   -345.99551   -345.99551 
    9000    -3154.957    -3154.957   -3226.7057   -3226.7057    277.67485    277.67485    42777.025    42777.025   -349.06979   -349.06979 
Loop time of 39.7309 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.175 ns/day, 11.036 hours/ns, 25.169 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.351     | 39.351     | 39.351     |   0.0 | 99.04
Neigh   | 0.16262    | 0.16262    | 0.16262    |   0.0 |  0.41
Comm    | 0.022055   | 0.022055   | 0.022055   |   0.0 |  0.06
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18614    | 0.18614    | 0.18614    |   0.0 |  0.47
Other   |            | 0.008778   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3105 ave 3105 max 3105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59482 ave 59482 max 59482 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  118964 ave 118964 max 118964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118964
Ave neighs/atom = 59.482
Neighbor list builds = 22
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 = 272.699864630213, Press = -9.61075970556588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -3154.957    -3154.957   -3226.7057   -3226.7057    277.67485    277.67485    42777.025    42777.025   -349.06979   -349.06979 
   10000   -3150.4809   -3150.4809   -3222.3307   -3222.3307    278.06618    278.06618    42682.701    42682.701     106.9037     106.9037 
Loop time of 40.7253 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.122 ns/day, 11.313 hours/ns, 24.555 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.357     | 40.357     | 40.357     |   0.0 | 99.09
Neigh   | 0.18997    | 0.18997    | 0.18997    |   0.0 |  0.47
Comm    | 0.022088   | 0.022088   | 0.022088   |   0.0 |  0.05
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.14758    | 0.14758    | 0.14758    |   0.0 |  0.36
Other   |            | 0.008995   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3154 ave 3154 max 3154 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59566 ave 59566 max 59566 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119132 ave 119132 max 119132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119132
Ave neighs/atom = 59.566
Neighbor list builds = 22
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 = 272.859691651149, Press = -8.92281289216492
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -3150.4809   -3150.4809   -3222.3307   -3222.3307    278.06618    278.06618    42682.701    42682.701     106.9037     106.9037 
   11000   -3152.4956   -3152.4956   -3224.1586   -3224.1586    277.34309    277.34309    42559.827    42559.827    397.74298    397.74298 
Loop time of 39.868 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.167 ns/day, 11.074 hours/ns, 25.083 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.494     | 39.494     | 39.494     |   0.0 | 99.06
Neigh   | 0.18794    | 0.18794    | 0.18794    |   0.0 |  0.47
Comm    | 0.035135   | 0.035135   | 0.035135   |   0.0 |  0.09
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.1425     | 0.1425     | 0.1425     |   0.0 |  0.36
Other   |            | 0.008673   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3138 ave 3138 max 3138 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59628 ave 59628 max 59628 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119256 ave 119256 max 119256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119256
Ave neighs/atom = 59.628
Neighbor list builds = 22
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 = 272.971406521901, Press = 3.31561222937181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -3152.4956   -3152.4956   -3224.1586   -3224.1586    277.34309    277.34309    42559.827    42559.827    397.74298    397.74298 
   12000    -3154.743    -3154.743      -3223.5      -3223.5    266.09668    266.09668    42792.181    42792.181   -342.77202   -342.77202 
Loop time of 39.0433 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.213 ns/day, 10.845 hours/ns, 25.613 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.668     | 38.668     | 38.668     |   0.0 | 99.04
Neigh   | 0.18265    | 0.18265    | 0.18265    |   0.0 |  0.47
Comm    | 0.045059   | 0.045059   | 0.045059   |   0.0 |  0.12
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.13837    | 0.13837    | 0.13837    |   0.0 |  0.35
Other   |            | 0.008819   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3138 ave 3138 max 3138 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59542 ave 59542 max 59542 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119084 ave 119084 max 119084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119084
Ave neighs/atom = 59.542
Neighbor list builds = 22
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 = 273.279853379432, Press = -0.673940051488885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -3154.743    -3154.743      -3223.5      -3223.5    266.09668    266.09668    42792.181    42792.181   -342.77202   -342.77202 
   13000   -3151.2537   -3151.2537   -3222.4157   -3222.4157    275.40445    275.40445    42732.187    42732.187    10.939793    10.939793 
Loop time of 37.4919 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.304 ns/day, 10.414 hours/ns, 26.672 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.029     | 37.029     | 37.029     |   0.0 | 98.77
Neigh   | 0.1645     | 0.1645     | 0.1645     |   0.0 |  0.44
Comm    | 0.060966   | 0.060966   | 0.060966   |   0.0 |  0.16
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.22851    | 0.22851    | 0.22851    |   0.0 |  0.61
Other   |            | 0.008787   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3168 ave 3168 max 3168 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59567 ave 59567 max 59567 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119134 ave 119134 max 119134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119134
Ave neighs/atom = 59.567
Neighbor list builds = 22
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 = 273.16644496691, Press = -5.94654397518101
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -3151.2537   -3151.2537   -3222.4157   -3222.4157    275.40445    275.40445    42732.187    42732.187    10.939793    10.939793 
   14000   -3154.1412   -3154.1412   -3222.2488   -3222.2488    263.58345    263.58345    42673.087    42673.087    41.613956    41.613956 
Loop time of 37.6724 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.293 ns/day, 10.465 hours/ns, 26.545 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.311     | 37.311     | 37.311     |   0.0 | 99.04
Neigh   | 0.20368    | 0.20368    | 0.20368    |   0.0 |  0.54
Comm    | 0.037496   | 0.037496   | 0.037496   |   0.0 |  0.10
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.11184    | 0.11184    | 0.11184    |   0.0 |  0.30
Other   |            | 0.008796   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3104 ave 3104 max 3104 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59546 ave 59546 max 59546 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119092 ave 119092 max 119092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119092
Ave neighs/atom = 59.546
Neighbor list builds = 21
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 = 272.94234778421, Press = -1.01320800490013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -3154.1412   -3154.1412   -3222.2488   -3222.2488    263.58345    263.58345    42673.087    42673.087    41.613956    41.613956 
   15000   -3150.1133   -3150.1133   -3222.0714   -3222.0714    278.48512    278.48512    42849.867    42849.867   -307.00334   -307.00334 
Loop time of 39.0063 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.215 ns/day, 10.835 hours/ns, 25.637 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.65      | 38.65      | 38.65      |   0.0 | 99.09
Neigh   | 0.20109    | 0.20109    | 0.20109    |   0.0 |  0.52
Comm    | 0.021813   | 0.021813   | 0.021813   |   0.0 |  0.06
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.1244     | 0.1244     | 0.1244     |   0.0 |  0.32
Other   |            | 0.00859    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3141 ave 3141 max 3141 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59518 ave 59518 max 59518 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119036 ave 119036 max 119036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119036
Ave neighs/atom = 59.518
Neighbor list builds = 22
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 = 273.081890763227, Press = -1.75482829892564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -3150.1133   -3150.1133   -3222.0714   -3222.0714    278.48512    278.48512    42849.867    42849.867   -307.00334   -307.00334 
   16000   -3154.0183   -3154.0183   -3224.9313   -3224.9313    274.44037    274.44037    42587.066    42587.066    219.65696    219.65696 
Loop time of 38.8312 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.225 ns/day, 10.786 hours/ns, 25.753 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.459     | 38.459     | 38.459     |   0.0 | 99.04
Neigh   | 0.18989    | 0.18989    | 0.18989    |   0.0 |  0.49
Comm    | 0.048832   | 0.048832   | 0.048832   |   0.0 |  0.13
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.11166    | 0.11166    | 0.11166    |   0.0 |  0.29
Other   |            | 0.02182    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3155 ave 3155 max 3155 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59568 ave 59568 max 59568 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119136 ave 119136 max 119136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119136
Ave neighs/atom = 59.568
Neighbor list builds = 22
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 = 273.164555756521, Press = -3.22623021184088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -3154.0183   -3154.0183   -3224.9313   -3224.9313    274.44037    274.44037    42587.066    42587.066    219.65696    219.65696 
   17000   -3153.1998   -3153.1998   -3225.2863   -3225.2863    278.98234    278.98234     42525.84     42525.84     413.0564     413.0564 
Loop time of 38.6345 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.236 ns/day, 10.732 hours/ns, 25.884 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.227     | 38.227     | 38.227     |   0.0 | 98.95
Neigh   | 0.17836    | 0.17836    | 0.17836    |   0.0 |  0.46
Comm    | 0.060196   | 0.060196   | 0.060196   |   0.0 |  0.16
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.14693    | 0.14693    | 0.14693    |   0.0 |  0.38
Other   |            | 0.02182    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3168 ave 3168 max 3168 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59648 ave 59648 max 59648 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119296 ave 119296 max 119296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119296
Ave neighs/atom = 59.648
Neighbor list builds = 22
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 = 273.191241770245, Press = -0.770208131193114
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -3153.1998   -3153.1998   -3225.2863   -3225.2863    278.98234    278.98234     42525.84     42525.84     413.0564     413.0564 
   18000   -3151.0143   -3151.0143   -3221.2086   -3221.2086    271.65922    271.65922    43007.419    43007.419   -752.63336   -752.63336 
Loop time of 41.4385 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.085 ns/day, 11.511 hours/ns, 24.132 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.038     | 41.038     | 41.038     |   0.0 | 99.03
Neigh   | 0.17599    | 0.17599    | 0.17599    |   0.0 |  0.42
Comm    | 0.044349   | 0.044349   | 0.044349   |   0.0 |  0.11
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1579     | 0.1579     | 0.1579     |   0.0 |  0.38
Other   |            | 0.02185    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3113 ave 3113 max 3113 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59444 ave 59444 max 59444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  118888 ave 118888 max 118888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118888
Ave neighs/atom = 59.444
Neighbor list builds = 22
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 = 273.27773595109, Press = -0.439745633135963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -3151.0143   -3151.0143   -3221.2086   -3221.2086    271.65922    271.65922    43007.419    43007.419   -752.63336   -752.63336 
   19000   -3153.8505   -3153.8505   -3223.6768   -3223.6768      270.235      270.235    42781.366    42781.366   -225.75641   -225.75641 
Loop time of 40.0218 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.159 ns/day, 11.117 hours/ns, 24.986 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.574     | 39.574     | 39.574     |   0.0 | 98.88
Neigh   | 0.23119    | 0.23119    | 0.23119    |   0.0 |  0.58
Comm    | 0.036137   | 0.036137   | 0.036137   |   0.0 |  0.09
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.15872    | 0.15872    | 0.15872    |   0.0 |  0.40
Other   |            | 0.02168    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3126 ave 3126 max 3126 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59489 ave 59489 max 59489 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  118978 ave 118978 max 118978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118978
Ave neighs/atom = 59.489
Neighbor list builds = 22
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 = 273.181163448079, Press = -3.90015942343266
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -3153.8505   -3153.8505   -3223.6768   -3223.6768      270.235      270.235    42781.366    42781.366   -225.75641   -225.75641 
   20000   -3152.4702   -3152.4702   -3224.4164   -3224.4164    278.43925    278.43925    42697.981    42697.981   -27.028834   -27.028834 
Loop time of 36.9294 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.340 ns/day, 10.258 hours/ns, 27.079 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.531     | 36.531     | 36.531     |   0.0 | 98.92
Neigh   | 0.23473    | 0.23473    | 0.23473    |   0.0 |  0.64
Comm    | 0.022033   | 0.022033   | 0.022033   |   0.0 |  0.06
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.13263    | 0.13263    | 0.13263    |   0.0 |  0.36
Other   |            | 0.008853   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3151 ave 3151 max 3151 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59565 ave 59565 max 59565 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119130 ave 119130 max 119130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119130
Ave neighs/atom = 59.565
Neighbor list builds = 22
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 = 273.210273050379, Press = -2.8038697855215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -3152.4702   -3152.4702   -3224.4164   -3224.4164    278.43925    278.43925    42697.981    42697.981   -27.028834   -27.028834 
   21000   -3151.4168   -3151.4168   -3220.8691   -3220.8691    268.78754    268.78754    42706.857    42706.857    98.783728    98.783728 
Loop time of 40.0959 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.155 ns/day, 11.138 hours/ns, 24.940 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.729     | 39.729     | 39.729     |   0.0 | 99.09
Neigh   | 0.17129    | 0.17129    | 0.17129    |   0.0 |  0.43
Comm    | 0.061513   | 0.061513   | 0.061513   |   0.0 |  0.15
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.1251     | 0.1251     | 0.1251     |   0.0 |  0.31
Other   |            | 0.008737   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3145 ave 3145 max 3145 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59599 ave 59599 max 59599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119198 ave 119198 max 119198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119198
Ave neighs/atom = 59.599
Neighbor list builds = 22
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 = 273.198872590099, Press = -1.05331655126162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -3151.4168   -3151.4168   -3220.8691   -3220.8691    268.78754    268.78754    42706.857    42706.857    98.783728    98.783728 
   22000   -3153.1997   -3153.1997   -3224.4864   -3224.4864     275.8869     275.8869    42665.292    42665.292    52.716759    52.716759 
Loop time of 42.3441 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.040 ns/day, 11.762 hours/ns, 23.616 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    | 41.932     | 41.932     | 41.932     |   0.0 | 99.03
Neigh   | 0.22195    | 0.22195    | 0.22195    |   0.0 |  0.52
Comm    | 0.050216   | 0.050216   | 0.050216   |   0.0 |  0.12
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.09827    | 0.09827    | 0.09827    |   0.0 |  0.23
Other   |            | 0.0416     |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3158 ave 3158 max 3158 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59618 ave 59618 max 59618 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119236 ave 119236 max 119236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119236
Ave neighs/atom = 59.618
Neighbor list builds = 22
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 = 273.312834559389, Press = -0.870584695290875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -3153.1997   -3153.1997   -3224.4864   -3224.4864     275.8869     275.8869    42665.292    42665.292    52.716759    52.716759 
   23000   -3154.4672   -3154.4672   -3224.1132   -3224.1132    269.53711    269.53711     42733.32     42733.32   -130.79552   -130.79552 
Loop time of 42.1345 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.051 ns/day, 11.704 hours/ns, 23.734 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.772     | 41.772     | 41.772     |   0.0 | 99.14
Neigh   | 0.17984    | 0.17984    | 0.17984    |   0.0 |  0.43
Comm    | 0.049427   | 0.049427   | 0.049427   |   0.0 |  0.12
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.12429    | 0.12429    | 0.12429    |   0.0 |  0.29
Other   |            | 0.00865    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3148 ave 3148 max 3148 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59557 ave 59557 max 59557 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119114 ave 119114 max 119114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119114
Ave neighs/atom = 59.557
Neighbor list builds = 21
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 = 273.235068970534, Press = 0.529296197819504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -3154.4672   -3154.4672   -3224.1132   -3224.1132    269.53711    269.53711     42733.32     42733.32   -130.79552   -130.79552 
   24000    -3153.525    -3153.525   -3223.2138   -3223.2138    269.70268    269.70268    42787.512    42787.512   -249.06525   -249.06525 
Loop time of 41.3186 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.091 ns/day, 11.477 hours/ns, 24.202 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.854     | 40.854     | 40.854     |   0.0 | 98.87
Neigh   | 0.27869    | 0.27869    | 0.27869    |   0.0 |  0.67
Comm    | 0.022611   | 0.022611   | 0.022611   |   0.0 |  0.05
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.1547     | 0.1547     | 0.1547     |   0.0 |  0.37
Other   |            | 0.008924   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3126 ave 3126 max 3126 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59494 ave 59494 max 59494 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  118988 ave 118988 max 118988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118988
Ave neighs/atom = 59.494
Neighbor list builds = 22
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 = 273.309782499919, Press = -2.69665726922791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -3153.525    -3153.525   -3223.2138   -3223.2138    269.70268    269.70268    42787.512    42787.512   -249.06525   -249.06525 
   25000   -3151.5909   -3151.5909   -3223.8334   -3223.8334    279.58626    279.58626    42655.801    42655.801    114.12721    114.12721 
Loop time of 38.5817 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.239 ns/day, 10.717 hours/ns, 25.919 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.228     | 38.228     | 38.228     |   0.0 | 99.08
Neigh   | 0.18122    | 0.18122    | 0.18122    |   0.0 |  0.47
Comm    | 0.034653   | 0.034653   | 0.034653   |   0.0 |  0.09
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.10728    | 0.10728    | 0.10728    |   0.0 |  0.28
Other   |            | 0.03068    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3157 ave 3157 max 3157 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59542 ave 59542 max 59542 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119084 ave 119084 max 119084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119084
Ave neighs/atom = 59.542
Neighbor list builds = 22
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 = 273.312347571954, Press = -2.60725835863328
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -3151.5909   -3151.5909   -3223.8334   -3223.8334    279.58626    279.58626    42655.801    42655.801    114.12721    114.12721 
   26000   -3154.9674   -3154.9674   -3225.0805   -3225.0805    271.34459    271.34459    42400.809    42400.809    739.90746    739.90746 
Loop time of 38.5896 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.239 ns/day, 10.719 hours/ns, 25.914 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.13      | 38.13      | 38.13      |   0.0 | 98.81
Neigh   | 0.2436     | 0.2436     | 0.2436     |   0.0 |  0.63
Comm    | 0.030956   | 0.030956   | 0.030956   |   0.0 |  0.08
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16362    | 0.16362    | 0.16362    |   0.0 |  0.42
Other   |            | 0.02166    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3152 ave 3152 max 3152 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59637 ave 59637 max 59637 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119274 ave 119274 max 119274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119274
Ave neighs/atom = 59.637
Neighbor list builds = 22
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
42696.2617247542

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0