# 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 = 0.000386953 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-XXXXXXlYsIri/library.meam Li Si /tmp/kim-simulator-model-parameter-file-directory-XXXXXXlYsIri/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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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   -3229.1844   -3229.1844   -3294.5961   -3294.5961       253.15       253.15    41144.145    41144.145    1698.1092    1698.1092 
    1000   -3163.9595   -3163.9595   -3228.0745   -3228.0745    248.13173    248.13173    42704.135    42704.135   -402.51418   -402.51418 
Loop time of 52.1793 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.656 ns/day, 14.494 hours/ns, 19.165 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.701     | 51.701     | 51.701     |   0.0 | 99.08
Neigh   | 0.21005    | 0.21005    | 0.21005    |   0.0 |  0.40
Comm    | 0.050309   | 0.050309   | 0.050309   |   0.0 |  0.10
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.17573    | 0.17573    | 0.17573    |   0.0 |  0.34
Other   |            | 0.04204    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3128 ave 3128 max 3128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59552 ave 59552 max 59552 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119104 ave 119104 max 119104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119104
Ave neighs/atom = 59.552
Neighbor list builds = 17
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   -3163.9595   -3163.9595   -3228.0745   -3228.0745    248.13173    248.13173    42704.135    42704.135   -402.51418   -402.51418 
    2000   -3164.3652   -3164.3652   -3230.0826   -3230.0826    254.33343    254.33343     42493.53     42493.53    159.28859    159.28859 
Loop time of 52.4978 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.646 ns/day, 14.583 hours/ns, 19.048 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.063     | 52.063     | 52.063     |   0.0 | 99.17
Neigh   | 0.2571     | 0.2571     | 0.2571     |   0.0 |  0.49
Comm    | 0.021786   | 0.021786   | 0.021786   |   0.0 |  0.04
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.1342     | 0.1342     | 0.1342     |   0.0 |  0.26
Other   |            | 0.02184    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3147 ave 3147 max 3147 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59590 ave 59590 max 59590 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119180 ave 119180 max 119180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119180
Ave neighs/atom = 59.59
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   -3164.3652   -3164.3652   -3230.0826   -3230.0826    254.33343    254.33343     42493.53     42493.53    159.28859    159.28859 
    3000   -3164.5934   -3164.5934   -3229.3714   -3229.3714    250.69724    250.69724    42540.218    42540.218    21.223658    21.223658 
Loop time of 51.592 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.675 ns/day, 14.331 hours/ns, 19.383 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.186     | 51.186     | 51.186     |   0.0 | 99.21
Neigh   | 0.25292    | 0.25292    | 0.25292    |   0.0 |  0.49
Comm    | 0.021693   | 0.021693   | 0.021693   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.12208    | 0.12208    | 0.12208    |   0.0 |  0.24
Other   |            | 0.008824   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3114 ave 3114 max 3114 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59521 ave 59521 max 59521 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119042 ave 119042 max 119042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119042
Ave neighs/atom = 59.521
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 
    3000   -3164.5934   -3164.5934   -3229.3714   -3229.3714    250.69724    250.69724    42540.218    42540.218    21.223658    21.223658 
    4000   -3163.1533   -3163.1533   -3229.0425   -3229.0425    254.99795    254.99795    42615.091    42615.091   -141.68531   -141.68531 
Loop time of 50.3055 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.718 ns/day, 13.974 hours/ns, 19.879 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    | 49.857     | 49.857     | 49.857     |   0.0 | 99.11
Neigh   | 0.23855    | 0.23855    | 0.23855    |   0.0 |  0.47
Comm    | 0.045177   | 0.045177   | 0.045177   |   0.0 |  0.09
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.15556    | 0.15556    | 0.15556    |   0.0 |  0.31
Other   |            | 0.008811   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3133 ave 3133 max 3133 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59532 ave 59532 max 59532 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119064 ave 119064 max 119064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119064
Ave neighs/atom = 59.532
Neighbor list builds = 20
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   -3163.1533   -3163.1533   -3229.0425   -3229.0425    254.99795    254.99795    42615.091    42615.091   -141.68531   -141.68531 
    5000   -3164.7887   -3164.7887   -3230.7418   -3230.7418    255.24546    255.24546    42461.615    42461.615    155.55746    155.55746 
Loop time of 47.7212 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.811 ns/day, 13.256 hours/ns, 20.955 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    | 47.215     | 47.215     | 47.215     |   0.0 | 98.94
Neigh   | 0.22933    | 0.22933    | 0.22933    |   0.0 |  0.48
Comm    | 0.048989   | 0.048989   | 0.048989   |   0.0 |  0.10
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17518    | 0.17518    | 0.17518    |   0.0 |  0.37
Other   |            | 0.05282    |            |       |  0.11

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:    59587 ave 59587 max 59587 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119174 ave 119174 max 119174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119174
Ave neighs/atom = 59.587
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 = 253.892749680194, Press = 85.0452410234031
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   -3164.7887   -3164.7887   -3230.7418   -3230.7418    255.24546    255.24546    42461.615    42461.615    155.55746    155.55746 
    6000   -3165.2797   -3165.2797    -3230.034    -3230.034    250.60607    250.60607    42554.105    42554.105   -67.861164   -67.861164 
Loop time of 50.5838 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.708 ns/day, 14.051 hours/ns, 19.769 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.05      | 50.05      | 50.05      |   0.0 | 98.94
Neigh   | 0.24763    | 0.24763    | 0.24763    |   0.0 |  0.49
Comm    | 0.090467   | 0.090467   | 0.090467   |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17354    | 0.17354    | 0.17354    |   0.0 |  0.34
Other   |            | 0.02212    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3182 ave 3182 max 3182 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59533 ave 59533 max 59533 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119066 ave 119066 max 119066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119066
Ave neighs/atom = 59.533
Neighbor list builds = 20
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 = 250.965360892617, Press = 32.1714109235439
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   -3165.2797   -3165.2797    -3230.034    -3230.034    250.60607    250.60607    42554.105    42554.105   -67.861164   -67.861164 
    7000   -3161.1973   -3161.1973   -3227.3056   -3227.3056    255.84605    255.84605    42619.645    42619.645   -79.175144   -79.175144 
Loop time of 46.6531 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.852 ns/day, 12.959 hours/ns, 21.435 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.269     | 46.269     | 46.269     |   0.0 | 99.18
Neigh   | 0.20834    | 0.20834    | 0.20834    |   0.0 |  0.45
Comm    | 0.034866   | 0.034866   | 0.034866   |   0.0 |  0.07
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.13214    | 0.13214    | 0.13214    |   0.0 |  0.28
Other   |            | 0.00877    |            |       |  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:    59530 ave 59530 max 59530 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119060 ave 119060 max 119060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119060
Ave neighs/atom = 59.53
Neighbor list builds = 20
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 = 252.391351878962, Press = -3.9798425568055
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   -3161.1973   -3161.1973   -3227.3056   -3227.3056    255.84605    255.84605    42619.645    42619.645   -79.175144   -79.175144 
    8000   -3165.4223   -3165.4223   -3231.0653   -3231.0653    254.04511    254.04511    42433.302    42433.302    218.88749    218.88749 
Loop time of 42.8389 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.017 ns/day, 11.900 hours/ns, 23.343 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.471     | 42.471     | 42.471     |   0.0 | 99.14
Neigh   | 0.18839    | 0.18839    | 0.18839    |   0.0 |  0.44
Comm    | 0.021846   | 0.021846   | 0.021846   |   0.0 |  0.05
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12571    | 0.12571    | 0.12571    |   0.0 |  0.29
Other   |            | 0.03194    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3172 ave 3172 max 3172 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59584 ave 59584 max 59584 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119168 ave 119168 max 119168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119168
Ave neighs/atom = 59.584
Neighbor list builds = 20
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 = 252.819019430635, Press = 7.95133704730523
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   -3165.4223   -3165.4223   -3231.0653   -3231.0653    254.04511    254.04511    42433.302    42433.302    218.88749    218.88749 
    9000    -3164.716    -3164.716   -3229.0558   -3229.0558    249.00164    249.00164    42686.344    42686.344   -412.81341   -412.81341 
Loop time of 43.4503 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.988 ns/day, 12.070 hours/ns, 23.015 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    | 43.055     | 43.055     | 43.055     |   0.0 | 99.09
Neigh   | 0.18588    | 0.18588    | 0.18588    |   0.0 |  0.43
Comm    | 0.021727   | 0.021727   | 0.021727   |   0.0 |  0.05
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.15443    | 0.15443    | 0.15443    |   0.0 |  0.36
Other   |            | 0.03293    |            |       |  0.08

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:    59468 ave 59468 max 59468 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  118936 ave 118936 max 118936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118936
Ave neighs/atom = 59.468
Neighbor list builds = 20
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 = 252.302715331126, Press = 3.95458240476758
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    -3164.716    -3164.716   -3229.0558   -3229.0558    249.00164    249.00164    42686.344    42686.344   -412.81341   -412.81341 
   10000   -3164.1789   -3164.1789   -3228.6612   -3228.6612    249.55321    249.55321    42392.597    42392.597    460.84147    460.84147 
Loop time of 37.6139 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.297 ns/day, 10.448 hours/ns, 26.586 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.302     | 37.302     | 37.302     |   0.0 | 99.17
Neigh   | 0.15721    | 0.15721    | 0.15721    |   0.0 |  0.42
Comm    | 0.021469   | 0.021469   | 0.021469   |   0.0 |  0.06
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.12451    | 0.12451    | 0.12451    |   0.0 |  0.33
Other   |            | 0.008828   |            |       |  0.02

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 = 20
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 = 252.453473860527, Press = -1.80288500248067
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   -3164.1789   -3164.1789   -3228.6612   -3228.6612    249.55321    249.55321    42392.597    42392.597    460.84147    460.84147 
   11000   -3161.5591   -3161.5591   -3227.6857   -3227.6857    255.91654    255.91654    42686.784    42686.784   -317.64582   -317.64582 
Loop time of 38.074 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.269 ns/day, 10.576 hours/ns, 26.265 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.723     | 37.723     | 37.723     |   0.0 | 99.08
Neigh   | 0.18568    | 0.18568    | 0.18568    |   0.0 |  0.49
Comm    | 0.0469     | 0.0469     | 0.0469     |   0.0 |  0.12
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.11019    | 0.11019    | 0.11019    |   0.0 |  0.29
Other   |            | 0.008653   |            |       |  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:    59525 ave 59525 max 59525 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119050 ave 119050 max 119050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119050
Ave neighs/atom = 59.525
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 = 252.577800618232, Press = 5.92590427875798
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   -3161.5591   -3161.5591   -3227.6857   -3227.6857    255.91654    255.91654    42686.784    42686.784   -317.64582   -317.64582 
   12000   -3164.2421   -3164.2421   -3229.2028   -3229.2028     251.4044     251.4044    42597.351    42597.351   -117.80527   -117.80527 
Loop time of 40.5315 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.132 ns/day, 11.259 hours/ns, 24.672 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.174     | 40.174     | 40.174     |   0.0 | 99.12
Neigh   | 0.18675    | 0.18675    | 0.18675    |   0.0 |  0.46
Comm    | 0.021767   | 0.021767   | 0.021767   |   0.0 |  0.05
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14027    | 0.14027    | 0.14027    |   0.0 |  0.35
Other   |            | 0.008642   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3129 ave 3129 max 3129 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59497 ave 59497 max 59497 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  118994 ave 118994 max 118994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118994
Ave neighs/atom = 59.497
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 = 252.81651913553, Press = -0.166865302384735
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   -3164.2421   -3164.2421   -3229.2028   -3229.2028     251.4044     251.4044    42597.351    42597.351   -117.80527   -117.80527 
   13000   -3161.7406   -3161.7406   -3228.8292   -3228.8292     259.6396     259.6396    42472.455    42472.455    222.91405    222.91405 
Loop time of 42.1233 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.051 ns/day, 11.701 hours/ns, 23.740 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.667     | 41.667     | 41.667     |   0.0 | 98.92
Neigh   | 0.23685    | 0.23685    | 0.23685    |   0.0 |  0.56
Comm    | 0.034773   | 0.034773   | 0.034773   |   0.0 |  0.08
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17585    | 0.17585    | 0.17585    |   0.0 |  0.42
Other   |            | 0.009127   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3162 ave 3162 max 3162 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59677 ave 59677 max 59677 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119354 ave 119354 max 119354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119354
Ave neighs/atom = 59.677
Neighbor list builds = 20
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 = 253.014387934069, Press = 3.5769585851038
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   -3161.7406   -3161.7406   -3228.8292   -3228.8292     259.6396     259.6396    42472.455    42472.455    222.91405    222.91405 
   14000   -3163.9108   -3163.9108   -3230.3442   -3230.3442    257.10444    257.10444     42702.91     42702.91   -400.59263   -400.59263 
Loop time of 42.232 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.046 ns/day, 11.731 hours/ns, 23.679 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.843     | 41.843     | 41.843     |   0.0 | 99.08
Neigh   | 0.19861    | 0.19861    | 0.19861    |   0.0 |  0.47
Comm    | 0.051426   | 0.051426   | 0.051426   |   0.0 |  0.12
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.13053    | 0.13053    | 0.13053    |   0.0 |  0.31
Other   |            | 0.008901   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3132 ave 3132 max 3132 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59465 ave 59465 max 59465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  118930 ave 118930 max 118930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118930
Ave neighs/atom = 59.465
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 = 253.232338334567, Press = 0.268829015411499
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   -3163.9108   -3163.9108   -3230.3442   -3230.3442    257.10444    257.10444     42702.91     42702.91   -400.59263   -400.59263 
   15000   -3164.0036   -3164.0036   -3229.5399   -3229.5399    253.63206    253.63206    42398.562    42398.562    446.19626    446.19626 
Loop time of 42.3561 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.040 ns/day, 11.766 hours/ns, 23.609 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.024     | 42.024     | 42.024     |   0.0 | 99.22
Neigh   | 0.14554    | 0.14554    | 0.14554    |   0.0 |  0.34
Comm    | 0.035024   | 0.035024   | 0.035024   |   0.0 |  0.08
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.116      | 0.116      | 0.116      |   0.0 |  0.27
Other   |            | 0.03506    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3134 ave 3134 max 3134 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59595 ave 59595 max 59595 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119190 ave 119190 max 119190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119190
Ave neighs/atom = 59.595
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 = 253.250509345617, Press = 1.16606327398344
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   -3164.0036   -3164.0036   -3229.5399   -3229.5399    253.63206    253.63206    42398.562    42398.562    446.19626    446.19626 
   16000   -3162.3017   -3162.3017   -3227.4738   -3227.4738     252.2227     252.2227    42698.948    42698.948   -342.97043   -342.97043 
Loop time of 40.631 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.126 ns/day, 11.286 hours/ns, 24.612 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.279     | 40.279     | 40.279     |   0.0 | 99.13
Neigh   | 0.17852    | 0.17852    | 0.17852    |   0.0 |  0.44
Comm    | 0.021819   | 0.021819   | 0.021819   |   0.0 |  0.05
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12782    | 0.12782    | 0.12782    |   0.0 |  0.31
Other   |            | 0.02385    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3171 ave 3171 max 3171 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59525 ave 59525 max 59525 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119050 ave 119050 max 119050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119050
Ave neighs/atom = 59.525
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 = 253.438876293703, Press = 3.01334885795359
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   -3162.3017   -3162.3017   -3227.4738   -3227.4738     252.2227     252.2227    42698.948    42698.948   -342.97043   -342.97043 
   17000   -3163.9515   -3163.9515   -3229.1244   -3229.1244    252.22586    252.22586    42591.804    42591.804   -147.52513   -147.52513 
Loop time of 39.1818 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.205 ns/day, 10.884 hours/ns, 25.522 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.731     | 38.731     | 38.731     |   0.0 | 98.85
Neigh   | 0.22161    | 0.22161    | 0.22161    |   0.0 |  0.57
Comm    | 0.072817   | 0.072817   | 0.072817   |   0.0 |  0.19
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.13461    | 0.13461    | 0.13461    |   0.0 |  0.34
Other   |            | 0.0218     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3117 ave 3117 max 3117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59533 ave 59533 max 59533 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119066 ave 119066 max 119066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119066
Ave neighs/atom = 59.533
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 = 253.545518588182, Press = -4.27300422124419
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   -3163.9515   -3163.9515   -3229.1244   -3229.1244    252.22586    252.22586    42591.804    42591.804   -147.52513   -147.52513 
   18000   -3162.2153   -3162.2153   -3226.5921   -3226.5921    249.14469    249.14469    42477.545    42477.545    296.94031    296.94031 
Loop time of 43.21 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.000 ns/day, 12.003 hours/ns, 23.143 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.802     | 42.802     | 42.802     |   0.0 | 99.06
Neigh   | 0.16498    | 0.16498    | 0.16498    |   0.0 |  0.38
Comm    | 0.042038   | 0.042038   | 0.042038   |   0.0 |  0.10
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1918     | 0.1918     | 0.1918     |   0.0 |  0.44
Other   |            | 0.009157   |            |       |  0.02

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:    59604 ave 59604 max 59604 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119208 ave 119208 max 119208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119208
Ave neighs/atom = 59.604
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 = 253.429948494744, Press = 3.19885712757512
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   -3162.2153   -3162.2153   -3226.5921   -3226.5921    249.14469    249.14469    42477.545    42477.545    296.94031    296.94031 
   19000   -3167.3155   -3167.3155   -3230.6333   -3230.6333    245.04643    245.04643    42636.096    42636.096   -376.41324   -376.41324 
Loop time of 41.1286 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.101 ns/day, 11.425 hours/ns, 24.314 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.773     | 40.773     | 40.773     |   0.0 | 99.14
Neigh   | 0.18669    | 0.18669    | 0.18669    |   0.0 |  0.45
Comm    | 0.047954   | 0.047954   | 0.047954   |   0.0 |  0.12
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.11201    | 0.11201    | 0.11201    |   0.0 |  0.27
Other   |            | 0.008886   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3101 ave 3101 max 3101 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59464 ave 59464 max 59464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  118928 ave 118928 max 118928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118928
Ave neighs/atom = 59.464
Neighbor list builds = 20
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 = 253.318729274685, Press = 1.14612763468718
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   -3167.3155   -3167.3155   -3230.6333   -3230.6333    245.04643    245.04643    42636.096    42636.096   -376.41324   -376.41324 
   20000   -3162.3521   -3162.3521   -3228.4512   -3228.4512    255.81046    255.81046    42549.658    42549.658     75.89492     75.89492 
Loop time of 40.6305 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.126 ns/day, 11.286 hours/ns, 24.612 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.215     | 40.215     | 40.215     |   0.0 | 98.98
Neigh   | 0.15542    | 0.15542    | 0.15542    |   0.0 |  0.38
Comm    | 0.049921   | 0.049921   | 0.049921   |   0.0 |  0.12
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.17791    | 0.17791    | 0.17791    |   0.0 |  0.44
Other   |            | 0.03181    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3167 ave 3167 max 3167 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59596 ave 59596 max 59596 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119192 ave 119192 max 119192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119192
Ave neighs/atom = 59.596
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 = 253.245423295642, Press = -0.354819111255152
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   -3162.3521   -3162.3521   -3228.4512   -3228.4512    255.81046    255.81046    42549.658    42549.658     75.89492     75.89492 
   21000   -3163.6984   -3163.6984   -3228.2828   -3228.2828    249.94845    249.94845    42558.511    42558.511   -70.541917   -70.541917 
Loop time of 38.7606 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.229 ns/day, 10.767 hours/ns, 25.799 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.337     | 38.337     | 38.337     |   0.0 | 98.91
Neigh   | 0.18394    | 0.18394    | 0.18394    |   0.0 |  0.47
Comm    | 0.034699   | 0.034699   | 0.034699   |   0.0 |  0.09
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.18076    | 0.18076    | 0.18076    |   0.0 |  0.47
Other   |            | 0.02384    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3133 ave 3133 max 3133 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59554 ave 59554 max 59554 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119108 ave 119108 max 119108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119108
Ave neighs/atom = 59.554
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 = 253.27206457639, Press = 1.41712130496302
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   -3163.6984   -3163.6984   -3228.2828   -3228.2828    249.94845    249.94845    42558.511    42558.511   -70.541917   -70.541917 
   22000   -3163.7857   -3163.7857   -3230.0654   -3230.0654    256.50935    256.50935    42747.512    42747.512    -554.2968    -554.2968 
Loop time of 37.7498 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.289 ns/day, 10.486 hours/ns, 26.490 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.351     | 37.351     | 37.351     |   0.0 | 98.94
Neigh   | 0.17894    | 0.17894    | 0.17894    |   0.0 |  0.47
Comm    | 0.022936   | 0.022936   | 0.022936   |   0.0 |  0.06
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.17424    | 0.17424    | 0.17424    |   0.0 |  0.46
Other   |            | 0.02272    |            |       |  0.06

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:    59415 ave 59415 max 59415 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  118830 ave 118830 max 118830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118830
Ave neighs/atom = 59.415
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 = 253.266282729916, Press = -0.773562452300966
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   -3163.7857   -3163.7857   -3230.0654   -3230.0654    256.50935    256.50935    42747.512    42747.512    -554.2968    -554.2968 
   23000   -3164.8064   -3164.8064      -3231.4      -3231.4    257.72417    257.72417    42224.323    42224.323    887.15471    887.15471 
Loop time of 40.7594 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.120 ns/day, 11.322 hours/ns, 24.534 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.286     | 40.286     | 40.286     |   0.0 | 98.84
Neigh   | 0.21422    | 0.21422    | 0.21422    |   0.0 |  0.53
Comm    | 0.04784    | 0.04784    | 0.04784    |   0.0 |  0.12
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.2027     | 0.2027     | 0.2027     |   0.0 |  0.50
Other   |            | 0.008755   |            |       |  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:    59649 ave 59649 max 59649 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119298 ave 119298 max 119298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119298
Ave neighs/atom = 59.649
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 = 253.332005895446, Press = 1.19529398223194
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   -3164.8064   -3164.8064      -3231.4      -3231.4    257.72417    257.72417    42224.323    42224.323    887.15471    887.15471 
   24000   -3164.2801   -3164.2801   -3231.1051   -3231.1051     258.6197     258.6197    42634.084    42634.084   -319.64668   -319.64668 
Loop time of 42.4104 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.037 ns/day, 11.781 hours/ns, 23.579 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.027     | 42.027     | 42.027     |   0.0 | 99.10
Neigh   | 0.2176     | 0.2176     | 0.2176     |   0.0 |  0.51
Comm    | 0.034931   | 0.034931   | 0.034931   |   0.0 |  0.08
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10646    | 0.10646    | 0.10646    |   0.0 |  0.25
Other   |            | 0.02466    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3203 ave 3203 max 3203 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59531 ave 59531 max 59531 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119062 ave 119062 max 119062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119062
Ave neighs/atom = 59.531
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 = 253.383964730416, Press = 1.50559789481146
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   -3164.2801   -3164.2801   -3231.1051   -3231.1051     258.6197     258.6197    42634.084    42634.084   -319.64668   -319.64668 
   25000   -3166.7788   -3166.7788    -3230.632    -3230.632    247.11848    247.11848    42470.261    42470.261    158.89437    158.89437 
Loop time of 40.3273 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.142 ns/day, 11.202 hours/ns, 24.797 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.964     | 39.964     | 39.964     |   0.0 | 99.10
Neigh   | 0.17407    | 0.17407    | 0.17407    |   0.0 |  0.43
Comm    | 0.0217     | 0.0217     | 0.0217     |   0.0 |  0.05
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.15902    | 0.15902    | 0.15902    |   0.0 |  0.39
Other   |            | 0.008911   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3114 ave 3114 max 3114 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59554 ave 59554 max 59554 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119108 ave 119108 max 119108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119108
Ave neighs/atom = 59.554
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 = 253.271338487497, Press = -0.52519546146595
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   -3166.7788   -3166.7788    -3230.632    -3230.632    247.11848    247.11848    42470.261    42470.261    158.89437    158.89437 
   26000   -3163.2001   -3163.2001   -3227.9513   -3227.9513    250.59402    250.59402    42579.141    42579.141   -43.140935   -43.140935 
Loop time of 41.8237 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.066 ns/day, 11.618 hours/ns, 23.910 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.363     | 41.363     | 41.363     |   0.0 | 98.90
Neigh   | 0.24415    | 0.24415    | 0.24415    |   0.0 |  0.58
Comm    | 0.049727   | 0.049727   | 0.049727   |   0.0 |  0.12
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.15783    | 0.15783    | 0.15783    |   0.0 |  0.38
Other   |            | 0.009208   |            |       |  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:    59516 ave 59516 max 59516 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119032 ave 119032 max 119032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119032
Ave neighs/atom = 59.516
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 = 253.267809575973, Press = 1.117286150345
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 
   26000   -3163.2001   -3163.2001   -3227.9513   -3227.9513    250.59402    250.59402    42579.141    42579.141   -43.140935   -43.140935 
   27000   -3165.6691   -3165.6691   -3232.6277   -3232.6277    259.13648    259.13648    42527.559    42527.559   -102.84154   -102.84154 
Loop time of 39.5723 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.183 ns/day, 10.992 hours/ns, 25.270 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.217     | 39.217     | 39.217     |   0.0 | 99.10
Neigh   | 0.16305    | 0.16305    | 0.16305    |   0.0 |  0.41
Comm    | 0.036238   | 0.036238   | 0.036238   |   0.0 |  0.09
Output  | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 |   0.0 |  0.00
Modify  | 0.14737    | 0.14737    | 0.14737    |   0.0 |  0.37
Other   |            | 0.008853   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3135 ave 3135 max 3135 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    59598 ave 59598 max 59598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  119196 ave 119196 max 119196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119196
Ave neighs/atom = 59.598
Neighbor list builds = 20
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
42551.4224041833

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0