# 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 3.653344042599202*${_u_distance}
variable latticeconst_converted equal 3.653344042599202*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.6533440425992
Lattice spacing in x,y,z = 3.65334 3.65334 3.65334
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.5334 36.5334 36.5334)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00101519 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_004
pair_coeff * * Cu 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48760.9005096776    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48760.9005096776/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48760.9005096776/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48760.9005096776/(1*1*${_u_distance})
variable      V0_metal equal 48760.9005096776/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48760.9005096776*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48760.9005096776 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 = 8.76342
  ghost atom cutoff = 8.76342
  binsize = 4.38171, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.76342
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0     -12965.9     -12965.9   -13096.756   -13096.756       253.15       253.15    48760.901    48760.901     2866.438     2866.438 
    1000   -12824.902   -12824.902   -12962.391   -12962.391    265.98209    265.98209    49037.001    49037.001    -1070.052    -1070.052 
Loop time of 29.8395 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.895 ns/day, 8.289 hours/ns, 33.513 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.324     | 29.324     | 29.324     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13316    | 0.13316    | 0.13316    |   0.0 |  0.45
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 0.33708    | 0.33708    | 0.33708    |   0.0 |  1.13
Other   |            | 0.04542    |            |       |  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:  896000 ave 896000 max 896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12824.902   -12824.902   -12962.391   -12962.391    265.98209    265.98209    49037.001    49037.001    -1070.052    -1070.052 
    2000   -12835.033   -12835.033   -12961.401   -12961.401    244.46582    244.46582    48936.346    48936.346     694.5645     694.5645 
Loop time of 26.2066 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.297 ns/day, 7.280 hours/ns, 38.158 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.812     | 25.812     | 25.812     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10258    | 0.10258    | 0.10258    |   0.0 |  0.39
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.26436    | 0.26436    | 0.26436    |   0.0 |  1.01
Other   |            | 0.02733    |            |       |  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:  895130 ave 895130 max 895130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895130
Ave neighs/atom = 223.782
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12835.033   -12835.033   -12961.401   -12961.401    244.46582    244.46582    48936.346    48936.346     694.5645     694.5645 
    3000   -12833.653   -12833.653   -12963.216   -12963.216    250.64797    250.64797    49028.389    49028.389   -1221.5081   -1221.5081 
Loop time of 27.725 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.116 ns/day, 7.701 hours/ns, 36.069 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.334     | 27.334     | 27.334     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093416   | 0.093416   | 0.093416   |   0.0 |  0.34
Output  | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 |   0.0 |  0.00
Modify  | 0.2702     | 0.2702     | 0.2702     |   0.0 |  0.97
Other   |            | 0.02733    |            |       |  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:  895628 ave 895628 max 895628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895628
Ave neighs/atom = 223.907
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12833.653   -12833.653   -12963.216   -12963.216    250.64797    250.64797    49028.389    49028.389   -1221.5081   -1221.5081 
    4000   -12831.461   -12831.461   -12960.398   -12960.398    249.43646    249.43646    48931.204    48931.204    971.76329    971.76329 
Loop time of 24.1671 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.575 ns/day, 6.713 hours/ns, 41.379 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.806     | 23.806     | 23.806     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09711    | 0.09711    | 0.09711    |   0.0 |  0.40
Output  | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 |   0.0 |  0.00
Modify  | 0.23681    | 0.23681    | 0.23681    |   0.0 |  0.98
Other   |            | 0.02695    |            |       |  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:  895132 ave 895132 max 895132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895132
Ave neighs/atom = 223.783
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12831.461   -12831.461   -12960.398   -12960.398    249.43646    249.43646    48931.204    48931.204    971.76329    971.76329 
    5000   -12834.461   -12834.461   -12965.967   -12965.967    254.40661    254.40661    48955.856    48955.856    286.43251    286.43251 
Loop time of 26.9897 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.201 ns/day, 7.497 hours/ns, 37.051 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.559     | 26.559     | 26.559     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087231   | 0.087231   | 0.087231   |   0.0 |  0.32
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.31557    | 0.31557    | 0.31557    |   0.0 |  1.17
Other   |            | 0.02735    |            |       |  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:  895582 ave 895582 max 895582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895582
Ave neighs/atom = 223.895
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.778681101239, Press = 269.702957192577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12834.461   -12834.461   -12965.967   -12965.967    254.40661    254.40661    48955.856    48955.856    286.43251    286.43251 
    6000   -12829.826   -12829.826   -12963.365   -12963.365    258.34062    258.34062    48984.262    48984.262    -276.0645    -276.0645 
Loop time of 33.0087 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.617 ns/day, 9.169 hours/ns, 30.295 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.484     | 32.484     | 32.484     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10904    | 0.10904    | 0.10904    |   0.0 |  0.33
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.38889    | 0.38889    | 0.38889    |   0.0 |  1.18
Other   |            | 0.02654    |            |       |  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:  895512 ave 895512 max 895512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895512
Ave neighs/atom = 223.878
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.649347240679, Press = 5.02299380109985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12829.826   -12829.826   -12963.365   -12963.365    258.34062    258.34062    48984.262    48984.262    -276.0645    -276.0645 
    7000   -12835.233   -12835.233   -12965.039   -12965.039    251.11864    251.11864    48964.867    48964.867    125.11628    125.11628 
Loop time of 25.2965 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.415 ns/day, 7.027 hours/ns, 39.531 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.924     | 24.924     | 24.924     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071678   | 0.071678   | 0.071678   |   0.0 |  0.28
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.27329    | 0.27329    | 0.27329    |   0.0 |  1.08
Other   |            | 0.02736    |            |       |  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:  895310 ave 895310 max 895310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895310
Ave neighs/atom = 223.827
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.95117619501, Press = 10.6310603322426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12835.233   -12835.233   -12965.039   -12965.039    251.11864    251.11864    48964.867    48964.867    125.11628    125.11628 
    8000   -12832.332   -12832.332   -12963.819   -12963.819    254.37026    254.37026     48990.57     48990.57   -309.66477   -309.66477 
Loop time of 25.5406 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.383 ns/day, 7.095 hours/ns, 39.153 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.031     | 25.031     | 25.031     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072676   | 0.072676   | 0.072676   |   0.0 |  0.28
Output  | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 |   0.0 |  0.00
Modify  | 0.37145    | 0.37145    | 0.37145    |   0.0 |  1.45
Other   |            | 0.06499    |            |       |  0.25

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:  895682 ave 895682 max 895682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895682
Ave neighs/atom = 223.921
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.121034925402, Press = 0.806916521626635
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12832.332   -12832.332   -12963.819   -12963.819    254.37026    254.37026     48990.57     48990.57   -309.66477   -309.66477 
    9000   -12833.448   -12833.448   -12966.473   -12966.473    257.34605    257.34605    48952.791    48952.791    520.76075    520.76075 
Loop time of 28.8069 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.999 ns/day, 8.002 hours/ns, 34.714 timesteps/s
68.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.337     | 28.337     | 28.337     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11095    | 0.11095    | 0.11095    |   0.0 |  0.39
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.33169    | 0.33169    | 0.33169    |   0.0 |  1.15
Other   |            | 0.02692    |            |       |  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:  895400 ave 895400 max 895400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895400
Ave neighs/atom = 223.85
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.45760300904, Press = 4.80104086963833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12833.448   -12833.448   -12966.473   -12966.473    257.34605    257.34605    48952.791    48952.791    520.76075    520.76075 
   10000   -12834.552   -12834.552   -12963.902   -12963.902    250.23783    250.23783    49017.159    49017.159     -971.777     -971.777 
Loop time of 26.1155 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.308 ns/day, 7.254 hours/ns, 38.291 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.715     | 25.715     | 25.715     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082035   | 0.082035   | 0.082035   |   0.0 |  0.31
Output  | 7.081e-05  | 7.081e-05  | 7.081e-05  |   0.0 |  0.00
Modify  | 0.27754    | 0.27754    | 0.27754    |   0.0 |  1.06
Other   |            | 0.04113    |            |       |  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:  895684 ave 895684 max 895684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895684
Ave neighs/atom = 223.921
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.585276286104, Press = 1.18281626548851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12834.552   -12834.552   -12963.902   -12963.902    250.23783    250.23783    49017.159    49017.159     -971.777     -971.777 
   11000   -12832.775   -12832.775   -12963.252   -12963.252    252.41673    252.41673    48938.052    48938.052     784.7225     784.7225 
Loop time of 26.182 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.300 ns/day, 7.273 hours/ns, 38.194 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.716     | 25.716     | 25.716     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12393    | 0.12393    | 0.12393    |   0.0 |  0.47
Output  | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 |   0.0 |  0.00
Modify  | 0.28751    | 0.28751    | 0.28751    |   0.0 |  1.10
Other   |            | 0.05442    |            |       |  0.21

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:  895282 ave 895282 max 895282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895282
Ave neighs/atom = 223.821
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.190686998992, Press = 0.570017189047488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12832.775   -12832.775   -12963.252   -12963.252    252.41673    252.41673    48938.052    48938.052     784.7225     784.7225 
   12000   -12835.534   -12835.534   -12962.802   -12962.802    246.20843    246.20843    48991.793    48991.793   -548.88273   -548.88273 
Loop time of 25.336 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.410 ns/day, 7.038 hours/ns, 39.470 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.896     | 24.896     | 24.896     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099507   | 0.099507   | 0.099507   |   0.0 |  0.39
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.29969    | 0.29969    | 0.29969    |   0.0 |  1.18
Other   |            | 0.04061    |            |       |  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:  895690 ave 895690 max 895690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895690
Ave neighs/atom = 223.923
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.111677932427, Press = 6.50193277966447
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12835.534   -12835.534   -12962.802   -12962.802    246.20843    246.20843    48991.793    48991.793   -548.88273   -548.88273 
   13000   -12826.678   -12826.678   -12960.404   -12960.404    258.70206    258.70206    48974.652    48974.652    136.28957    136.28957 
Loop time of 28.4094 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.041 ns/day, 7.891 hours/ns, 35.200 timesteps/s
69.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.846     | 27.846     | 27.846     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16159    | 0.16159    | 0.16159    |   0.0 |  0.57
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.35996    | 0.35996    | 0.35996    |   0.0 |  1.27
Other   |            | 0.04164    |            |       |  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:  895460 ave 895460 max 895460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895460
Ave neighs/atom = 223.865
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.226606278709, Press = -5.114784867503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12826.678   -12826.678   -12960.404   -12960.404    258.70206    258.70206    48974.652    48974.652    136.28957    136.28957 
   14000   -12833.391   -12833.391   -12964.816   -12964.816    254.24909    254.24909    48963.144    48963.144    213.21007    213.21007 
Loop time of 31.7057 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.725 ns/day, 8.807 hours/ns, 31.540 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.129     | 31.129     | 31.129     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10378    | 0.10378    | 0.10378    |   0.0 |  0.33
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.40195    | 0.40195    | 0.40195    |   0.0 |  1.27
Other   |            | 0.0705     |            |       |  0.22

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:  895434 ave 895434 max 895434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895434
Ave neighs/atom = 223.858
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.327185086963, Press = 5.65618816100161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12833.391   -12833.391   -12964.816   -12964.816    254.24909    254.24909    48963.144    48963.144    213.21007    213.21007 
   15000    -12836.34    -12836.34   -12967.115   -12967.115    252.99386    252.99386    49018.619    49018.619   -1118.8592   -1118.8592 
Loop time of 27.2534 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.170 ns/day, 7.570 hours/ns, 36.693 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.813     | 26.813     | 26.813     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071326   | 0.071326   | 0.071326   |   0.0 |  0.26
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.34226    | 0.34226    | 0.34226    |   0.0 |  1.26
Other   |            | 0.02708    |            |       |  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:  895534 ave 895534 max 895534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895534
Ave neighs/atom = 223.883
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.279415296159, Press = -2.54239352609937
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -12836.34    -12836.34   -12967.115   -12967.115    252.99386    252.99386    49018.619    49018.619   -1118.8592   -1118.8592 
   16000   -12830.181   -12830.181   -12963.147   -12963.147    257.23089    257.23089    48930.987    48930.987    1064.5551    1064.5551 
Loop time of 32.682 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.644 ns/day, 9.078 hours/ns, 30.598 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.186     | 32.186     | 32.186     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12181    | 0.12181    | 0.12181    |   0.0 |  0.37
Output  | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 |   0.0 |  0.00
Modify  | 0.32884    | 0.32884    | 0.32884    |   0.0 |  1.01
Other   |            | 0.04503    |            |       |  0.14

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:  895326 ave 895326 max 895326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895326
Ave neighs/atom = 223.832
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.136758609675, Press = 2.54343217255515
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12830.181   -12830.181   -12963.147   -12963.147    257.23089    257.23089    48930.987    48930.987    1064.5551    1064.5551 
   17000   -12835.354   -12835.354   -12964.195   -12964.195    249.25132    249.25132     49007.52     49007.52   -892.21709   -892.21709 
Loop time of 25.8222 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.346 ns/day, 7.173 hours/ns, 38.726 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    | 25.366     | 25.366     | 25.366     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072759   | 0.072759   | 0.072759   |   0.0 |  0.28
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.35013    | 0.35013    | 0.35013    |   0.0 |  1.36
Other   |            | 0.03364    |            |       |  0.13

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:  895800 ave 895800 max 895800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895800
Ave neighs/atom = 223.95
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
48973.8501433839

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0