# 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 5.559938663989308*${_u_distance}
variable latticeconst_converted equal 5.559938663989308*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.55993866398931
Lattice spacing in x,y,z = 5.55994 5.55994 5.55994
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.5994 55.5994 55.5994)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000984192 secs

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

kim_interactions Ca
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ca__MO_159753408472_004
pair_coeff * * Ca 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 171873.927712051    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 171873.927712051/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 171873.927712051/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 171873.927712051/(1*1*${_u_distance})
variable      V0_metal equal 171873.927712051/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 171873.927712051*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 171873.927712051 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 18.8661
  ghost atom cutoff = 18.8661
  binsize = 9.43305, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 18.8661
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7252.8315   -7252.8315   -7425.0405   -7425.0405       333.15       333.15    171873.93    171873.93    1070.1998    1070.1998 
    1000   -7062.8207   -7062.8207   -7237.3909   -7237.3909    337.71776    337.71776    176370.36    176370.36   -324.22668   -324.22668 
Loop time of 185.931 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.465 ns/day, 51.648 hours/ns, 5.378 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 182.92     | 182.92     | 182.92     |   0.0 | 98.38
Neigh   | 2.2538     | 2.2538     | 2.2538     |   0.0 |  1.21
Comm    | 0.20753    | 0.20753    | 0.20753    |   0.0 |  0.11
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.47226    | 0.47226    | 0.47226    |   0.0 |  0.25
Other   |            | 0.07932    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54184e+06 ave 2.54184e+06 max 2.54184e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2541844
Ave neighs/atom = 635.461
Neighbor list builds = 9
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7062.8207   -7062.8207   -7237.3909   -7237.3909    337.71776    337.71776    176370.36    176370.36   -324.22668   -324.22668 
    2000   -7085.0837   -7085.0837   -7250.9835   -7250.9835     320.9444     320.9444    175610.34    175610.34    88.417477    88.417477 
Loop time of 192.041 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.450 ns/day, 53.345 hours/ns, 5.207 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.96     | 188.96     | 188.96     |   0.0 | 98.39
Neigh   | 2.2827     | 2.2827     | 2.2827     |   0.0 |  1.19
Comm    | 0.26686    | 0.26686    | 0.26686    |   0.0 |  0.14
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.4791     | 0.4791     | 0.4791     |   0.0 |  0.25
Other   |            | 0.0559     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54911e+06 ave 2.54911e+06 max 2.54911e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549108
Ave neighs/atom = 637.277
Neighbor list builds = 9
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7085.0837   -7085.0837   -7250.9835   -7250.9835     320.9444     320.9444    175610.34    175610.34    88.417477    88.417477 
    3000   -7065.6712   -7065.6712   -7241.8729   -7241.8729    340.87424    340.87424     175934.1     175934.1    8.3077715    8.3077715 
Loop time of 177.709 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.486 ns/day, 49.364 hours/ns, 5.627 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.05     | 175.05     | 175.05     |   0.0 | 98.50
Neigh   | 2.0263     | 2.0263     | 2.0263     |   0.0 |  1.14
Comm    | 0.24678    | 0.24678    | 0.24678    |   0.0 |  0.14
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.30259    | 0.30259    | 0.30259    |   0.0 |  0.17
Other   |            | 0.08787    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54563e+06 ave 2.54563e+06 max 2.54563e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2545626
Ave neighs/atom = 636.407
Neighbor list builds = 9
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7065.6712   -7065.6712   -7241.8729   -7241.8729    340.87424    340.87424     175934.1     175934.1    8.3077715    8.3077715 
    4000   -7078.9716   -7078.9716   -7250.3951   -7250.3951    331.63039    331.63039    175815.58    175815.58   -54.346512   -54.346512 
Loop time of 190.212 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.837 hours/ns, 5.257 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.08     | 187.08     | 187.08     |   0.0 | 98.35
Neigh   | 2.1222     | 2.1222     | 2.1222     |   0.0 |  1.12
Comm    | 0.34884    | 0.34884    | 0.34884    |   0.0 |  0.18
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.56459    | 0.56459    | 0.56459    |   0.0 |  0.30
Other   |            | 0.09762    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54641e+06 ave 2.54641e+06 max 2.54641e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2546414
Ave neighs/atom = 636.604
Neighbor list builds = 8
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7078.9716   -7078.9716   -7250.3951   -7250.3951    331.63039    331.63039    175815.58    175815.58   -54.346512   -54.346512 
    5000   -7074.6425   -7074.6425   -7242.5137   -7242.5137    324.75811    324.75811    175678.31    175678.31    170.37563    170.37563 
Loop time of 174.767 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.494 ns/day, 48.546 hours/ns, 5.722 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.84     | 171.84     | 171.84     |   0.0 | 98.33
Neigh   | 2.1345     | 2.1345     | 2.1345     |   0.0 |  1.22
Comm    | 0.29627    | 0.29627    | 0.29627    |   0.0 |  0.17
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.40414    | 0.40414    | 0.40414    |   0.0 |  0.23
Other   |            | 0.08703    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54929e+06 ave 2.54929e+06 max 2.54929e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549286
Ave neighs/atom = 637.322
Neighbor list builds = 9
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 = 335.716651791229, Press = 97.0126523264422
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7074.6425   -7074.6425   -7242.5137   -7242.5137    324.75811    324.75811    175678.31    175678.31    170.37563    170.37563 
    6000   -7072.4779   -7072.4779   -7245.6751   -7245.6751    335.06164    335.06164    176162.39    176162.39   -286.84504   -286.84504 
Loop time of 184.438 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.468 ns/day, 51.233 hours/ns, 5.422 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    | 181.67     | 181.67     | 181.67     |   0.0 | 98.50
Neigh   | 1.8104     | 1.8104     | 1.8104     |   0.0 |  0.98
Comm    | 0.26045    | 0.26045    | 0.26045    |   0.0 |  0.14
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.60884    | 0.60884    | 0.60884    |   0.0 |  0.33
Other   |            | 0.08411    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54933e+06 ave 2.54933e+06 max 2.54933e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549332
Ave neighs/atom = 637.333
Neighbor list builds = 8
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 = 334.02640618397, Press = 2.3449172326716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7072.4779   -7072.4779   -7245.6751   -7245.6751    335.06164    335.06164    176162.39    176162.39   -286.84504   -286.84504 
    7000   -7073.7901   -7073.7901   -7244.6521   -7244.6521    330.54412    330.54412    175437.58    175437.58    387.65169    387.65169 
Loop time of 178.195 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.499 hours/ns, 5.612 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    | 175.24     | 175.24     | 175.24     |   0.0 | 98.34
Neigh   | 2.204      | 2.204      | 2.204      |   0.0 |  1.24
Comm    | 0.24908    | 0.24908    | 0.24908    |   0.0 |  0.14
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.45589    | 0.45589    | 0.45589    |   0.0 |  0.26
Other   |            | 0.04375    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54896e+06 ave 2.54896e+06 max 2.54896e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2548956
Ave neighs/atom = 637.239
Neighbor list builds = 9
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 = 333.114623286734, Press = -2.7818543942018
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7073.7901   -7073.7901   -7244.6521   -7244.6521    330.54412    330.54412    175437.58    175437.58    387.65169    387.65169 
    8000   -7069.9105   -7069.9105   -7244.0685   -7244.0685    336.92042    336.92042    176004.04    176004.04   -108.33863   -108.33863 
Loop time of 186.281 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.464 ns/day, 51.745 hours/ns, 5.368 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    | 183.1      | 183.1      | 183.1      |   0.0 | 98.29
Neigh   | 2.418      | 2.418      | 2.418      |   0.0 |  1.30
Comm    | 0.24886    | 0.24886    | 0.24886    |   0.0 |  0.13
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.44587    | 0.44587    | 0.44587    |   0.0 |  0.24
Other   |            | 0.07187    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.5461e+06 ave 2.5461e+06 max 2.5461e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2546100
Ave neighs/atom = 636.525
Neighbor list builds = 10
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 = 333.733190211102, Press = 6.48966368566447
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7069.9105   -7069.9105   -7244.0685   -7244.0685    336.92042    336.92042    176004.04    176004.04   -108.33863   -108.33863 
    9000    -7075.267    -7075.267   -7245.6041   -7245.6041    329.52861    329.52861     175875.1     175875.1   -36.285888   -36.285888 
Loop time of 194.646 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.068 hours/ns, 5.138 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 191.67     | 191.67     | 191.67     |   0.0 | 98.47
Neigh   | 2.0904     | 2.0904     | 2.0904     |   0.0 |  1.07
Comm    | 0.27643    | 0.27643    | 0.27643    |   0.0 |  0.14
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.53892    | 0.53892    | 0.53892    |   0.0 |  0.28
Other   |            | 0.0673     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54612e+06 ave 2.54612e+06 max 2.54612e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2546116
Ave neighs/atom = 636.529
Neighbor list builds = 8
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 = 333.474417120828, Press = -0.78560967471558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -7075.267    -7075.267   -7245.6041   -7245.6041    329.52861    329.52861     175875.1     175875.1   -36.285888   -36.285888 
   10000   -7070.0451   -7070.0451   -7244.1232   -7244.1232    336.76583    336.76583    175781.23    175781.23    86.339396    86.339396 
Loop time of 189.743 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.455 ns/day, 52.706 hours/ns, 5.270 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.94     | 186.94     | 186.94     |   0.0 | 98.53
Neigh   | 2.0078     | 2.0078     | 2.0078     |   0.0 |  1.06
Comm    | 0.1692     | 0.1692     | 0.1692     |   0.0 |  0.09
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.54676    | 0.54676    | 0.54676    |   0.0 |  0.29
Other   |            | 0.07418    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54807e+06 ave 2.54807e+06 max 2.54807e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2548072
Ave neighs/atom = 637.018
Neighbor list builds = 8
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 = 333.48665524099, Press = 1.74165345588632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7070.0451   -7070.0451   -7244.1232   -7244.1232    336.76583    336.76583    175781.23    175781.23    86.339396    86.339396 
   11000   -7076.3092   -7076.3092   -7248.5637   -7248.5637    333.23808    333.23808    175938.06    175938.06   -125.52818   -125.52818 
Loop time of 175.489 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.492 ns/day, 48.747 hours/ns, 5.698 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.47     | 172.47     | 172.47     |   0.0 | 98.28
Neigh   | 2.2814     | 2.2814     | 2.2814     |   0.0 |  1.30
Comm    | 0.24537    | 0.24537    | 0.24537    |   0.0 |  0.14
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.43537    | 0.43537    | 0.43537    |   0.0 |  0.25
Other   |            | 0.05572    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54635e+06 ave 2.54635e+06 max 2.54635e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2546350
Ave neighs/atom = 636.587
Neighbor list builds = 9
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 = 333.33455590463, Press = 0.678860610426784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7076.3092   -7076.3092   -7248.5637   -7248.5637    333.23808    333.23808    175938.06    175938.06   -125.52818   -125.52818 
   12000    -7073.123    -7073.123   -7243.9352   -7243.9352     330.4478     330.4478     175573.6     175573.6    272.07125    272.07125 
Loop time of 166.827 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.518 ns/day, 46.341 hours/ns, 5.994 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.2      | 164.2      | 164.2      |   0.0 | 98.43
Neigh   | 1.8368     | 1.8368     | 1.8368     |   0.0 |  1.10
Comm    | 0.28742    | 0.28742    | 0.28742    |   0.0 |  0.17
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.4332     | 0.4332     | 0.4332     |   0.0 |  0.26
Other   |            | 0.06896    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54906e+06 ave 2.54906e+06 max 2.54906e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549058
Ave neighs/atom = 637.264
Neighbor list builds = 9
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 = 333.416794963042, Press = 0.465922602881553
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -7073.123    -7073.123   -7243.9352   -7243.9352     330.4478     330.4478     175573.6     175573.6    272.07125    272.07125 
   13000   -7074.0236   -7074.0236   -7245.0162   -7245.0162    330.79675    330.79675    176154.55    176154.55   -281.27427   -281.27427 
Loop time of 167.426 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.516 ns/day, 46.507 hours/ns, 5.973 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    | 164.76     | 164.76     | 164.76     |   0.0 | 98.41
Neigh   | 1.8795     | 1.8795     | 1.8795     |   0.0 |  1.12
Comm    | 0.26375    | 0.26375    | 0.26375    |   0.0 |  0.16
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.46218    | 0.46218    | 0.46218    |   0.0 |  0.28
Other   |            | 0.05596    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55202e+06 ave 2.55202e+06 max 2.55202e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552016
Ave neighs/atom = 638.004
Neighbor list builds = 9
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 = 333.502414651771, Press = 2.66550917789412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7074.0236   -7074.0236   -7245.0162   -7245.0162    330.79675    330.79675    176154.55    176154.55   -281.27427   -281.27427 
   14000   -7079.9376   -7079.9376   -7247.8561   -7247.8561    324.84972    324.84972    175735.34    175735.34      34.5488      34.5488 
Loop time of 168.36 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.513 ns/day, 46.767 hours/ns, 5.940 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.41     | 165.41     | 165.41     |   0.0 | 98.25
Neigh   | 2.0363     | 2.0363     | 2.0363     |   0.0 |  1.21
Comm    | 0.28147    | 0.28147    | 0.28147    |   0.0 |  0.17
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.55781    | 0.55781    | 0.55781    |   0.0 |  0.33
Other   |            | 0.07065    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54403e+06 ave 2.54403e+06 max 2.54403e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2544028
Ave neighs/atom = 636.007
Neighbor list builds = 9
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 = 333.224712635986, Press = -1.08053755446997
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7079.9376   -7079.9376   -7247.8561   -7247.8561    324.84972    324.84972    175735.34    175735.34      34.5488      34.5488 
   15000   -7070.5027   -7070.5027   -7244.8277   -7244.8277     337.2435     337.2435    175759.05    175759.05    97.627589    97.627589 
Loop time of 175.147 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.493 ns/day, 48.652 hours/ns, 5.710 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.42     | 172.42     | 172.42     |   0.0 | 98.45
Neigh   | 1.9456     | 1.9456     | 1.9456     |   0.0 |  1.11
Comm    | 0.20718    | 0.20718    | 0.20718    |   0.0 |  0.12
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.46851    | 0.46851    | 0.46851    |   0.0 |  0.27
Other   |            | 0.1004     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55006e+06 ave 2.55006e+06 max 2.55006e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2550064
Ave neighs/atom = 637.516
Neighbor list builds = 9
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 = 333.215435550591, Press = 1.46994269041567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7070.5027   -7070.5027   -7244.8277   -7244.8277     337.2435     337.2435    175759.05    175759.05    97.627589    97.627589 
   16000   -7071.1962   -7071.1962   -7246.7917   -7246.7917    339.70144    339.70144    176045.64    176045.64   -185.57753   -185.57753 
Loop time of 159.094 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.543 ns/day, 44.193 hours/ns, 6.286 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    | 156.92     | 156.92     | 156.92     |   0.0 | 98.64
Neigh   | 1.608      | 1.608      | 1.608      |   0.0 |  1.01
Comm    | 0.24716    | 0.24716    | 0.24716    |   0.0 |  0.16
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.28268    | 0.28268    | 0.28268    |   0.0 |  0.18
Other   |            | 0.03287    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54491e+06 ave 2.54491e+06 max 2.54491e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2544908
Ave neighs/atom = 636.227
Neighbor list builds = 9
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 = 333.096898961021, Press = 0.326229406690605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7071.1962   -7071.1962   -7246.7917   -7246.7917    339.70144    339.70144    176045.64    176045.64   -185.57753   -185.57753 
   17000   -7073.9827   -7073.9827   -7248.6645   -7248.6645    337.93387    337.93387    175600.39    175600.39    188.10272    188.10272 
Loop time of 157.696 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.548 ns/day, 43.804 hours/ns, 6.341 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 155.23     | 155.23     | 155.23     |   0.0 | 98.44
Neigh   | 1.6931     | 1.6931     | 1.6931     |   0.0 |  1.07
Comm    | 0.19523    | 0.19523    | 0.19523    |   0.0 |  0.12
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.54617    | 0.54617    | 0.54617    |   0.0 |  0.35
Other   |            | 0.03256    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54724e+06 ave 2.54724e+06 max 2.54724e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2547238
Ave neighs/atom = 636.809
Neighbor list builds = 8
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 = 333.055728101778, Press = 0.30990110110349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7073.9827   -7073.9827   -7248.6645   -7248.6645    337.93387    337.93387    175600.39    175600.39    188.10272    188.10272 
   18000   -7074.2345   -7074.2345   -7245.2199   -7245.2199    330.78284    330.78284    176027.84    176027.84   -172.96866   -172.96866 
Loop time of 154.242 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.560 ns/day, 42.845 hours/ns, 6.483 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.68     | 151.68     | 151.68     |   0.0 | 98.34
Neigh   | 1.8103     | 1.8103     | 1.8103     |   0.0 |  1.17
Comm    | 0.26111    | 0.26111    | 0.26111    |   0.0 |  0.17
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.44783    | 0.44783    | 0.44783    |   0.0 |  0.29
Other   |            | 0.04562    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54957e+06 ave 2.54957e+06 max 2.54957e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549574
Ave neighs/atom = 637.394
Neighbor list builds = 8
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 = 333.159264699792, Press = 0.885622491230906
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7074.2345   -7074.2345   -7245.2199   -7245.2199    330.78284    330.78284    176027.84    176027.84   -172.96866   -172.96866 
   19000   -7074.8218   -7074.8218   -7246.7569   -7246.7569    332.62015    332.62015     175744.8     175744.8    72.048152    72.048152 
Loop time of 144.92 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.596 ns/day, 40.256 hours/ns, 6.900 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.02     | 143.02     | 143.02     |   0.0 | 98.69
Neigh   | 1.2752     | 1.2752     | 1.2752     |   0.0 |  0.88
Comm    | 0.16895    | 0.16895    | 0.16895    |   0.0 |  0.12
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.40979    | 0.40979    | 0.40979    |   0.0 |  0.28
Other   |            | 0.04536    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54633e+06 ave 2.54633e+06 max 2.54633e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2546328
Ave neighs/atom = 636.582
Neighbor list builds = 9
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 = 333.13487949445, Press = -0.475018114011535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7074.8218   -7074.8218   -7246.7569   -7246.7569    332.62015    332.62015     175744.8     175744.8    72.048152    72.048152 
   20000   -7073.1145   -7073.1145   -7245.7024   -7245.7024    333.88303    333.88303    175735.19    175735.19    98.117915    98.117915 
Loop time of 135.232 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.639 ns/day, 37.564 hours/ns, 7.395 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.08     | 133.08     | 133.08     |   0.0 | 98.41
Neigh   | 1.6082     | 1.6082     | 1.6082     |   0.0 |  1.19
Comm    | 0.19757    | 0.19757    | 0.19757    |   0.0 |  0.15
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.31655    | 0.31655    | 0.31655    |   0.0 |  0.23
Other   |            | 0.03321    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54922e+06 ave 2.54922e+06 max 2.54922e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549222
Ave neighs/atom = 637.306
Neighbor list builds = 10
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 = 333.140915671625, Press = 1.74226574351016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7073.1145   -7073.1145   -7245.7024   -7245.7024    333.88303    333.88303    175735.19    175735.19    98.117915    98.117915 
   21000   -7068.2283   -7068.2283   -7243.0723   -7243.0723    338.24752    338.24752    176362.22    176362.22   -416.91029   -416.91029 
Loop time of 140.212 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.616 ns/day, 38.948 hours/ns, 7.132 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.11     | 138.11     | 138.11     |   0.0 | 98.50
Neigh   | 1.506      | 1.506      | 1.506      |   0.0 |  1.07
Comm    | 0.26452    | 0.26452    | 0.26452    |   0.0 |  0.19
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.30151    | 0.30151    | 0.30151    |   0.0 |  0.22
Other   |            | 0.03155    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.53861e+06 ave 2.53861e+06 max 2.53861e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2538610
Ave neighs/atom = 634.653
Neighbor list builds = 9
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 = 333.16394195145, Press = -0.780944787201098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7068.2283   -7068.2283   -7243.0723   -7243.0723    338.24752    338.24752    176362.22    176362.22   -416.91029   -416.91029 
   22000    -7076.001    -7076.001   -7246.0152   -7246.0152     328.9039     328.9039    175596.35    175596.35    211.28235    211.28235 
Loop time of 116.466 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.742 ns/day, 32.352 hours/ns, 8.586 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.08     | 114.08     | 114.08     |   0.0 | 97.95
Neigh   | 1.8032     | 1.8032     | 1.8032     |   0.0 |  1.55
Comm    | 0.2071     | 0.2071     | 0.2071     |   0.0 |  0.18
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.32735    | 0.32735    | 0.32735    |   0.0 |  0.28
Other   |            | 0.0441     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54987e+06 ave 2.54987e+06 max 2.54987e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549866
Ave neighs/atom = 637.466
Neighbor list builds = 10
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 = 333.213081341693, Press = 0.596399357926058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -7076.001    -7076.001   -7246.0152   -7246.0152     328.9039     328.9039    175596.35    175596.35    211.28235    211.28235 
   23000   -7071.6268   -7071.6268   -7246.7238   -7246.7238    338.73701    338.73701    176087.92    176087.92   -231.87279   -231.87279 
Loop time of 118.066 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.732 ns/day, 32.796 hours/ns, 8.470 timesteps/s
70.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.29     | 116.29     | 116.29     |   0.0 | 98.50
Neigh   | 1.264      | 1.264      | 1.264      |   0.0 |  1.07
Comm    | 0.159      | 0.159      | 0.159      |   0.0 |  0.13
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.32092    | 0.32092    | 0.32092    |   0.0 |  0.27
Other   |            | 0.03053    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54513e+06 ave 2.54513e+06 max 2.54513e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2545132
Ave neighs/atom = 636.283
Neighbor list builds = 9
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 = 333.077701686229, Press = 0.357229586542578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7071.6268   -7071.6268   -7246.7238   -7246.7238    338.73701    338.73701    176087.92    176087.92   -231.87279   -231.87279 
   24000   -7076.8707   -7076.8707   -7248.0821   -7248.0821    331.22005    331.22005    175626.22    175626.22    160.84343    160.84343 
Loop time of 108.347 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.797 ns/day, 30.096 hours/ns, 9.230 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.72     | 106.72     | 106.72     |   0.0 | 98.50
Neigh   | 1.1309     | 1.1309     | 1.1309     |   0.0 |  1.04
Comm    | 0.14596    | 0.14596    | 0.14596    |   0.0 |  0.13
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.31864    | 0.31864    | 0.31864    |   0.0 |  0.29
Other   |            | 0.03174    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54767e+06 ave 2.54767e+06 max 2.54767e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2547668
Ave neighs/atom = 636.917
Neighbor list builds = 9
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
175829.739106753

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0