# 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 5.616867050528526*${_u_distance}
variable latticeconst_converted equal 5.616867050528526*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.61686705052853
Lattice spacing in x,y,z = 5.61687 5.61687 5.61687
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (56.1687 56.1687 56.1687)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00113797 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_1959LowCutoff_Ca__MO_887105884651_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 177207.636468567    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 177207.636468567/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 177207.636468567/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 177207.636468567/(1*1*${_u_distance})
variable      V0_metal equal 177207.636468567/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 177207.636468567*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 177207.636468567 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 13.1448
  ghost atom cutoff = 13.1448
  binsize = 6.5724, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 13.1448
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6686.8642   -6686.8642   -6838.3968   -6838.3968       293.15       293.15    177207.64    177207.64    913.35701    913.35701 
    1000    -6520.466    -6520.466   -6676.2731   -6676.2731    301.41952    301.41952    181134.46    181134.46   -303.90124   -303.90124 
Loop time of 39.6465 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.179 ns/day, 11.013 hours/ns, 25.223 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.785     | 38.785     | 38.785     |   0.0 | 97.83
Neigh   | 0.25462    | 0.25462    | 0.25462    |   0.0 |  0.64
Comm    | 0.13307    | 0.13307    | 0.13307    |   0.0 |  0.34
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.44836    | 0.44836    | 0.44836    |   0.0 |  1.13
Other   |            | 0.02591    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  826038 ave 826038 max 826038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826038
Ave neighs/atom = 206.51
Neighbor list builds = 5
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) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -6520.466    -6520.466   -6676.2731   -6676.2731    301.41952    301.41952    181134.46    181134.46   -303.90124   -303.90124 
    2000   -6540.7519   -6540.7519    -6686.613    -6686.613    282.17804    282.17804     180509.2     180509.2    25.222557    25.222557 
Loop time of 32.8644 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.629 ns/day, 9.129 hours/ns, 30.428 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.153     | 32.153     | 32.153     |   0.0 | 97.83
Neigh   | 0.31045    | 0.31045    | 0.31045    |   0.0 |  0.94
Comm    | 0.085306   | 0.085306   | 0.085306   |   0.0 |  0.26
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.2764     | 0.2764     | 0.2764     |   0.0 |  0.84
Other   |            | 0.03934    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  826390 ave 826390 max 826390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826390
Ave neighs/atom = 206.597
Neighbor list builds = 7
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) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -6540.7519   -6540.7519    -6686.613    -6686.613    282.17804    282.17804     180509.2     180509.2    25.222557    25.222557 
    3000   -6522.5013   -6522.5013   -6679.4829   -6679.4829    303.69162    303.69162    180666.24    180666.24    66.620552    66.620552 
Loop time of 34.3189 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.518 ns/day, 9.533 hours/ns, 29.138 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.504     | 33.504     | 33.504     |   0.0 | 97.62
Neigh   | 0.31804    | 0.31804    | 0.31804    |   0.0 |  0.93
Comm    | 0.11446    | 0.11446    | 0.11446    |   0.0 |  0.33
Output  | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 |   0.0 |  0.00
Modify  | 0.33166    | 0.33166    | 0.33166    |   0.0 |  0.97
Other   |            | 0.05106    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  826136 ave 826136 max 826136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826136
Ave neighs/atom = 206.534
Neighbor list builds = 7
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) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -6522.5013   -6522.5013   -6679.4829   -6679.4829    303.69162    303.69162    180666.24    180666.24    66.620552    66.620552 
    4000   -6533.6551   -6533.6551   -6683.8896   -6683.8896    290.63893    290.63893    180724.55    180724.55   -101.28157   -101.28157 
Loop time of 35.1064 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.461 ns/day, 9.752 hours/ns, 28.485 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.237     | 34.237     | 34.237     |   0.0 | 97.52
Neigh   | 0.34161    | 0.34161    | 0.34161    |   0.0 |  0.97
Comm    | 0.12445    | 0.12445    | 0.12445    |   0.0 |  0.35
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.3771     | 0.3771     | 0.3771     |   0.0 |  1.07
Other   |            | 0.02642    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  825994 ave 825994 max 825994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825994
Ave neighs/atom = 206.499
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) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -6533.6551   -6533.6551   -6683.8896   -6683.8896    290.63893    290.63893    180724.55    180724.55   -101.28157   -101.28157 
    5000   -6530.2895   -6530.2895   -6682.3966   -6682.3966    294.26137    294.26137    180688.48    180688.48   -35.539317   -35.539317 
Loop time of 35.4038 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.440 ns/day, 9.834 hours/ns, 28.246 timesteps/s
73.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.549     | 34.549     | 34.549     |   0.0 | 97.59
Neigh   | 0.39386    | 0.39386    | 0.39386    |   0.0 |  1.11
Comm    | 0.098223   | 0.098223   | 0.098223   |   0.0 |  0.28
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.33641    | 0.33641    | 0.33641    |   0.0 |  0.95
Other   |            | 0.02638    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  828232 ave 828232 max 828232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 828232
Ave neighs/atom = 207.058
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 = 289.605227181706, Press = 128.064537661158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6530.2895   -6530.2895   -6682.3966   -6682.3966    294.26137    294.26137    180688.48    180688.48   -35.539317   -35.539317 
    6000   -6530.7506   -6530.7506   -6681.6904   -6681.6904    292.00319    292.00319    180294.98    180294.98    317.75219    317.75219 
Loop time of 37.3049 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.316 ns/day, 10.362 hours/ns, 26.806 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.276     | 36.276     | 36.276     |   0.0 | 97.24
Neigh   | 0.50129    | 0.50129    | 0.50129    |   0.0 |  1.34
Comm    | 0.13464    | 0.13464    | 0.13464    |   0.0 |  0.36
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.34967    | 0.34967    | 0.34967    |   0.0 |  0.94
Other   |            | 0.04367    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  825548 ave 825548 max 825548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 825548
Ave neighs/atom = 206.387
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 = 293.352006527218, Press = -2.01339441550736
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -6530.7506   -6530.7506   -6681.6904   -6681.6904    292.00319    292.00319    180294.98    180294.98    317.75219    317.75219 
    7000   -6529.4195   -6529.4195   -6677.7034   -6677.7034    286.86526    286.86526    181108.95    181108.95   -345.85096   -345.85096 
Loop time of 40.235 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.147 ns/day, 11.176 hours/ns, 24.854 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.416     | 39.416     | 39.416     |   0.0 | 97.96
Neigh   | 0.38882    | 0.38882    | 0.38882    |   0.0 |  0.97
Comm    | 0.086795   | 0.086795   | 0.086795   |   0.0 |  0.22
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.30486    | 0.30486    | 0.30486    |   0.0 |  0.76
Other   |            | 0.03892    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  826904 ave 826904 max 826904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826904
Ave neighs/atom = 206.726
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 = 293.026481717153, Press = -1.17314681179591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6529.4195   -6529.4195   -6677.7034   -6677.7034    286.86526    286.86526    181108.95    181108.95   -345.85096   -345.85096 
    8000   -6530.0714   -6530.0714   -6680.5566   -6680.5566     291.1238     291.1238    180547.36    180547.36    106.03343    106.03343 
Loop time of 40.3674 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.140 ns/day, 11.213 hours/ns, 24.772 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.445     | 39.445     | 39.445     |   0.0 | 97.71
Neigh   | 0.45842    | 0.45842    | 0.45842    |   0.0 |  1.14
Comm    | 0.086845   | 0.086845   | 0.086845   |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34861    | 0.34861    | 0.34861    |   0.0 |  0.86
Other   |            | 0.02858    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  828514 ave 828514 max 828514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 828514
Ave neighs/atom = 207.129
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 = 293.209505715176, Press = 5.39343605535458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6530.0714   -6530.0714   -6680.5566   -6680.5566     291.1238     291.1238    180547.36    180547.36    106.03343    106.03343 
    9000   -6534.6168   -6534.6168   -6683.6791   -6683.6791    288.37113    288.37113       180497       180497    93.251948    93.251948 
Loop time of 37.6093 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.297 ns/day, 10.447 hours/ns, 26.589 timesteps/s
68.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.688     | 36.688     | 36.688     |   0.0 | 97.55
Neigh   | 0.358      | 0.358      | 0.358      |   0.0 |  0.95
Comm    | 0.14026    | 0.14026    | 0.14026    |   0.0 |  0.37
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.35295    | 0.35295    | 0.35295    |   0.0 |  0.94
Other   |            | 0.07054    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  826156 ave 826156 max 826156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826156
Ave neighs/atom = 206.539
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 = 293.159855344847, Press = -0.552131691384394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6534.6168   -6534.6168   -6683.6791   -6683.6791    288.37113    288.37113       180497       180497    93.251948    93.251948 
   10000     -6527.91     -6527.91   -6681.2336   -6681.2336    296.61488    296.61488    180784.45    180784.45   -94.053967   -94.053967 
Loop time of 37.815 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.285 ns/day, 10.504 hours/ns, 26.444 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.965     | 36.965     | 36.965     |   0.0 | 97.75
Neigh   | 0.32599    | 0.32599    | 0.32599    |   0.0 |  0.86
Comm    | 0.10896    | 0.10896    | 0.10896    |   0.0 |  0.29
Output  | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 |   0.0 |  0.00
Modify  | 0.37736    | 0.37736    | 0.37736    |   0.0 |  1.00
Other   |            | 0.03725    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  826552 ave 826552 max 826552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826552
Ave neighs/atom = 206.638
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 = 293.364774413372, Press = 0.6001290112702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000     -6527.91     -6527.91   -6681.2336   -6681.2336    296.61488    296.61488    180784.45    180784.45   -94.053967   -94.053967 
   11000   -6530.3878   -6530.3878   -6680.3482   -6680.3482    290.10861    290.10861    180651.09    180651.09    15.879539    15.879539 
Loop time of 33.2106 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.602 ns/day, 9.225 hours/ns, 30.111 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.475     | 32.475     | 32.475     |   0.0 | 97.79
Neigh   | 0.2666     | 0.2666     | 0.2666     |   0.0 |  0.80
Comm    | 0.099732   | 0.099732   | 0.099732   |   0.0 |  0.30
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.31661    | 0.31661    | 0.31661    |   0.0 |  0.95
Other   |            | 0.05235    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  827274 ave 827274 max 827274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827274
Ave neighs/atom = 206.819
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.085325266362, Press = 1.23122049724912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -6530.3878   -6530.3878   -6680.3482   -6680.3482    290.10861    290.10861    180651.09    180651.09    15.879539    15.879539 
   12000   -6530.3982   -6530.3982   -6683.0539   -6683.0539    295.32292    295.32292    180572.88    180572.88    65.477945    65.477945 
Loop time of 31.7153 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.724 ns/day, 8.810 hours/ns, 31.531 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.962     | 30.962     | 30.962     |   0.0 | 97.62
Neigh   | 0.32771    | 0.32771    | 0.32771    |   0.0 |  1.03
Comm    | 0.073184   | 0.073184   | 0.073184   |   0.0 |  0.23
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.32665    | 0.32665    | 0.32665    |   0.0 |  1.03
Other   |            | 0.0261     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  826558 ave 826558 max 826558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826558
Ave neighs/atom = 206.639
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.085245649709, Press = -0.453303776636121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -6530.3982   -6530.3982   -6683.0539   -6683.0539    295.32292    295.32292    180572.88    180572.88    65.477945    65.477945 
   13000   -6530.6642   -6530.6642   -6682.6272   -6682.6272    293.98279    293.98279    180974.73    180974.73   -284.75527   -284.75527 
Loop time of 35.3187 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.446 ns/day, 9.811 hours/ns, 28.314 timesteps/s
73.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.518     | 34.518     | 34.518     |   0.0 | 97.73
Neigh   | 0.31025    | 0.31025    | 0.31025    |   0.0 |  0.88
Comm    | 0.10112    | 0.10112    | 0.10112    |   0.0 |  0.29
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.30401    | 0.30401    | 0.30401    |   0.0 |  0.86
Other   |            | 0.08534    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  827994 ave 827994 max 827994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827994
Ave neighs/atom = 206.999
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 = 293.125708025657, Press = 0.835567077732282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -6530.6642   -6530.6642   -6682.6272   -6682.6272    293.98279    293.98279    180974.73    180974.73   -284.75527   -284.75527 
   14000   -6526.8349   -6526.8349   -6679.2345   -6679.2345    294.82722    294.82722       180325       180325    340.47827    340.47827 
Loop time of 37.4811 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.305 ns/day, 10.411 hours/ns, 26.680 timesteps/s
67.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.646     | 36.646     | 36.646     |   0.0 | 97.77
Neigh   | 0.36233    | 0.36233    | 0.36233    |   0.0 |  0.97
Comm    | 0.11264    | 0.11264    | 0.11264    |   0.0 |  0.30
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.32006    | 0.32006    | 0.32006    |   0.0 |  0.85
Other   |            | 0.04049    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  828194 ave 828194 max 828194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 828194
Ave neighs/atom = 207.048
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 = 293.148766030787, Press = 0.929099126661695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -6526.8349   -6526.8349   -6679.2345   -6679.2345    294.82722    294.82722       180325       180325    340.47827    340.47827 
   15000   -6536.9288   -6536.9288   -6683.5369   -6683.5369    283.62324    283.62324     180737.9     180737.9   -119.42536   -119.42536 
Loop time of 38.1588 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.264 ns/day, 10.600 hours/ns, 26.206 timesteps/s
67.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.238     | 37.238     | 37.238     |   0.0 | 97.59
Neigh   | 0.37957    | 0.37957    | 0.37957    |   0.0 |  0.99
Comm    | 0.16442    | 0.16442    | 0.16442    |   0.0 |  0.43
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.34993    | 0.34993    | 0.34993    |   0.0 |  0.92
Other   |            | 0.02662    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  827016 ave 827016 max 827016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 827016
Ave neighs/atom = 206.754
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.18686918355, Press = -1.09983622880995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -6536.9288   -6536.9288   -6683.5369   -6683.5369    283.62324    283.62324     180737.9     180737.9   -119.42536   -119.42536 
   16000   -6528.7461   -6528.7461   -6679.5231   -6679.5231    291.68836    291.68836    180725.61    180725.61   -20.579004   -20.579004 
Loop time of 44.7022 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.933 ns/day, 12.417 hours/ns, 22.370 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.732     | 43.732     | 43.732     |   0.0 | 97.83
Neigh   | 0.38152    | 0.38152    | 0.38152    |   0.0 |  0.85
Comm    | 0.11834    | 0.11834    | 0.11834    |   0.0 |  0.26
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.42851    | 0.42851    | 0.42851    |   0.0 |  0.96
Other   |            | 0.04231    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  826828 ave 826828 max 826828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826828
Ave neighs/atom = 206.707
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 = 292.990099753757, Press = 1.06870665914106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -6528.7461   -6528.7461   -6679.5231   -6679.5231    291.68836    291.68836    180725.61    180725.61   -20.579004   -20.579004 
   17000   -6530.5806   -6530.5806   -6684.8292   -6684.8292    298.40437    298.40437    180575.38    180575.38    43.722053    43.722053 
Loop time of 45.1073 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.915 ns/day, 12.530 hours/ns, 22.169 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.159     | 44.159     | 44.159     |   0.0 | 97.90
Neigh   | 0.39146    | 0.39146    | 0.39146    |   0.0 |  0.87
Comm    | 0.13293    | 0.13293    | 0.13293    |   0.0 |  0.29
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.39773    | 0.39773    | 0.39773    |   0.0 |  0.88
Other   |            | 0.02653    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  826680 ave 826680 max 826680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 826680
Ave neighs/atom = 206.67
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"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
180656.628067625

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0