# 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 5.427092581987381*${_u_distance}
variable latticeconst_converted equal 5.427092581987381*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42709258198738
Lattice spacing in x,y,z = 5.4270926 5.4270926 5.4270926
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.270926 54.270926 54.270926)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_000
pair_coeff * * Si
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 159845.969888008    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.969888008/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.969888008/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.969888008/(1*1*${_u_distance})
variable      V0_metal equal 159845.969888008/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 159845.969888008*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 159845.969888008 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.689 | 4.689 | 4.689 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36757.576   -36757.576       -37040       -37040       273.15       273.15    159845.97    159845.97    1887.1862    1887.1862 
    1000   -36450.913   -36450.913   -36755.507   -36755.507    294.59239    294.59239    160516.04    160516.04    -337.0503    -337.0503 
Loop time of 49.4256 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.748 ns/day, 13.729 hours/ns, 20.232 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.699     | 48.699     | 48.699     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089955   | 0.089955   | 0.089955   |   0.0 |  0.18
Output  | 6.23e-05   | 6.23e-05   | 6.23e-05   |   0.0 |  0.00
Modify  | 0.58208    | 0.58208    | 0.58208    |   0.0 |  1.18
Other   |            | 0.05397    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36450.913   -36450.913   -36755.507   -36755.507    294.59239    294.59239    160516.04    160516.04    -337.0503    -337.0503 
    2000   -36481.026   -36481.026   -36749.148   -36749.148    259.31753    259.31753    160503.89    160503.89   -264.03688   -264.03688 
Loop time of 46.303 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.866 ns/day, 12.862 hours/ns, 21.597 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.591     | 45.591     | 45.591     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049141   | 0.049141   | 0.049141   |   0.0 |  0.11
Output  | 8.14e-05   | 8.14e-05   | 8.14e-05   |   0.0 |  0.00
Modify  | 0.62878    | 0.62878    | 0.62878    |   0.0 |  1.36
Other   |            | 0.03406    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      353538.0 ave      353538 max      353538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353538
Ave neighs/atom = 44.192250
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) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36481.026   -36481.026   -36749.148   -36749.148    259.31753    259.31753    160503.89    160503.89   -264.03688   -264.03688 
    3000   -36466.413   -36466.413   -36748.454   -36748.454    272.78004    272.78004    160427.92    160427.92    247.57685    247.57685 
Loop time of 45.48 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.900 ns/day, 12.633 hours/ns, 21.988 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    | 44.893     | 44.893     | 44.893     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065113   | 0.065113   | 0.065113   |   0.0 |  0.14
Output  | 5.01e-05   | 5.01e-05   | 5.01e-05   |   0.0 |  0.00
Modify  | 0.46137    | 0.46137    | 0.46137    |   0.0 |  1.01
Other   |            | 0.06061    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      353598.0 ave      353598 max      353598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353598
Ave neighs/atom = 44.199750
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) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36466.413   -36466.413   -36748.454   -36748.454    272.78004    272.78004    160427.92    160427.92    247.57685    247.57685 
    4000   -36473.134   -36473.134   -36755.064   -36755.064    272.67276    272.67276    160509.63    160509.63   -337.36571   -337.36571 
Loop time of 48.0073 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.800 ns/day, 13.335 hours/ns, 20.830 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.37      | 47.37      | 47.37      |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069719   | 0.069719   | 0.069719   |   0.0 |  0.15
Output  | 6.13e-05   | 6.13e-05   | 6.13e-05   |   0.0 |  0.00
Modify  | 0.51324    | 0.51324    | 0.51324    |   0.0 |  1.07
Other   |            | 0.05451    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      353808.0 ave      353808 max      353808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353808
Ave neighs/atom = 44.226000
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) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36473.134   -36473.134   -36755.064   -36755.064    272.67276    272.67276    160509.63    160509.63   -337.36571   -337.36571 
    5000   -36472.808   -36472.808   -36756.473   -36756.473    274.34988    274.34988     160545.5     160545.5   -626.37035   -626.37035 
Loop time of 44.6696 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.934 ns/day, 12.408 hours/ns, 22.387 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.029     | 44.029     | 44.029     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069634   | 0.069634   | 0.069634   |   0.0 |  0.16
Output  | 4.7e-05    | 4.7e-05    | 4.7e-05    |   0.0 |  0.00
Modify  | 0.51565    | 0.51565    | 0.51565    |   0.0 |  1.15
Other   |            | 0.05541    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      353902.0 ave      353902 max      353902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353902
Ave neighs/atom = 44.237750
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 = 273.956109945552, Press = -428.19736774776
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36472.808   -36472.808   -36756.473   -36756.473    274.34988    274.34988     160545.5     160545.5   -626.37035   -626.37035 
    6000   -36467.975   -36467.975   -36748.778   -36748.778    271.58252    271.58252    160333.94    160333.94      672.634      672.634 
Loop time of 44.5576 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.939 ns/day, 12.377 hours/ns, 22.443 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.916     | 43.916     | 43.916     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089242   | 0.089242   | 0.089242   |   0.0 |  0.20
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.51754    | 0.51754    | 0.51754    |   0.0 |  1.16
Other   |            | 0.03427    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      353574.0 ave      353574 max      353574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353574
Ave neighs/atom = 44.196750
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 = 272.749140646223, Press = -19.5565312254824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36467.975   -36467.975   -36748.778   -36748.778    271.58252    271.58252    160333.94    160333.94      672.634      672.634 
    7000   -36475.261   -36475.261   -36753.501   -36753.501    269.10395    269.10395    160492.63    160492.63   -266.24653   -266.24653 
Loop time of 46.0335 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.877 ns/day, 12.787 hours/ns, 21.723 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    | 45.329     | 45.329     | 45.329     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089783   | 0.089783   | 0.089783   |   0.0 |  0.20
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.56078    | 0.56078    | 0.56078    |   0.0 |  1.22
Other   |            | 0.05396    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      353808.0 ave      353808 max      353808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353808
Ave neighs/atom = 44.226000
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 = 273.095899621614, Press = -2.43712459034076
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36475.261   -36475.261   -36753.501   -36753.501    269.10395    269.10395    160492.63    160492.63   -266.24653   -266.24653 
    8000   -36465.889   -36465.889   -36746.175   -36746.175    271.08277    271.08277    160521.51    160521.51   -314.64901   -314.64901 
Loop time of 44.5098 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.941 ns/day, 12.364 hours/ns, 22.467 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.794     | 43.794     | 43.794     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090184   | 0.090184   | 0.090184   |   0.0 |  0.20
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.51182    | 0.51182    | 0.51182    |   0.0 |  1.15
Other   |            | 0.1138     |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      353498.0 ave      353498 max      353498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353498
Ave neighs/atom = 44.187250
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 = 273.084686104462, Press = -5.64360767150676
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36465.889   -36465.889   -36746.175   -36746.175    271.08277    271.08277    160521.51    160521.51   -314.64901   -314.64901 
    9000   -36474.261   -36474.261   -36763.603   -36763.603    279.84111    279.84111    160408.43    160408.43    359.97254    359.97254 
Loop time of 47.8284 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.806 ns/day, 13.286 hours/ns, 20.908 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.175     | 47.175     | 47.175     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09001    | 0.09001    | 0.09001    |   0.0 |  0.19
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.48919    | 0.48919    | 0.48919    |   0.0 |  1.02
Other   |            | 0.07403    |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      353382.0 ave      353382 max      353382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353382
Ave neighs/atom = 44.172750
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 = 273.05900611718, Press = -5.51271740984517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36474.261   -36474.261   -36763.603   -36763.603    279.84111    279.84111    160408.43    160408.43    359.97254    359.97254 
   10000   -36469.104   -36469.104   -36755.368   -36755.368    276.86466    276.86466    160402.68    160402.68    425.51772    425.51772 
Loop time of 49.871 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.732 ns/day, 13.853 hours/ns, 20.052 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.186     | 49.186     | 49.186     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089957   | 0.089957   | 0.089957   |   0.0 |  0.18
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.55021    | 0.55021    | 0.55021    |   0.0 |  1.10
Other   |            | 0.04438    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      354792.0 ave      354792 max      354792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354792
Ave neighs/atom = 44.349000
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 = 273.16815743347, Press = 1.26488230417319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36469.104   -36469.104   -36755.368   -36755.368    276.86466    276.86466    160402.68    160402.68    425.51772    425.51772 
   11000    -36470.02    -36470.02   -36759.176   -36759.176    279.66117    279.66117    160583.38    160583.38   -625.70496   -625.70496 
Loop time of 46.338 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.865 ns/day, 12.872 hours/ns, 21.581 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.576     | 45.576     | 45.576     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099475   | 0.099475   | 0.099475   |   0.0 |  0.21
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.58844    | 0.58844    | 0.58844    |   0.0 |  1.27
Other   |            | 0.07426    |            |       |  0.16

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      354272.0 ave      354272 max      354272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354272
Ave neighs/atom = 44.284000
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 = 273.203575622385, Press = -1.62999163324535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -36470.02    -36470.02   -36759.176   -36759.176    279.66117    279.66117    160583.38    160583.38   -625.70496   -625.70496 
   12000   -36469.572   -36469.572   -36760.808   -36760.808    281.67226    281.67226    160492.91    160492.91   -81.364303   -81.364303 
Loop time of 46.9909 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.839 ns/day, 13.053 hours/ns, 21.281 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.418     | 46.418     | 46.418     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049978   | 0.049978   | 0.049978   |   0.0 |  0.11
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.48891    | 0.48891    | 0.48891    |   0.0 |  1.04
Other   |            | 0.03366    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      353960.0 ave      353960 max      353960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353960
Ave neighs/atom = 44.245000
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 = 273.416103735053, Press = -3.40485289425735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36469.572   -36469.572   -36760.808   -36760.808    281.67226    281.67226    160492.91    160492.91   -81.364303   -81.364303 
   13000   -36473.073   -36473.073   -36758.405   -36758.405    275.96275    275.96275     160439.4     160439.4    210.38062    210.38062 
Loop time of 46.86 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.844 ns/day, 13.017 hours/ns, 21.340 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.266     | 46.266     | 46.266     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06951    | 0.06951    | 0.06951    |   0.0 |  0.15
Output  | 5.14e-05   | 5.14e-05   | 5.14e-05   |   0.0 |  0.00
Modify  | 0.47053    | 0.47053    | 0.47053    |   0.0 |  1.00
Other   |            | 0.05406    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      354252.0 ave      354252 max      354252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354252
Ave neighs/atom = 44.281500
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 = 273.359287489256, Press = -2.31648900822926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36473.073   -36473.073   -36758.405   -36758.405    275.96275    275.96275     160439.4     160439.4    210.38062    210.38062 
   14000   -36473.225   -36473.225   -36759.128   -36759.128    276.51474    276.51474     160417.1     160417.1     287.9515     287.9515 
Loop time of 47.8115 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.807 ns/day, 13.281 hours/ns, 20.915 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.032     | 47.032     | 47.032     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049542   | 0.049542   | 0.049542   |   0.0 |  0.10
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.67559    | 0.67559    | 0.67559    |   0.0 |  1.41
Other   |            | 0.05402    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      354182.0 ave      354182 max      354182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354182
Ave neighs/atom = 44.272750
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 = 273.294818410917, Press = -1.70492078982145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36473.225   -36473.225   -36759.128   -36759.128    276.51474    276.51474     160417.1     160417.1     287.9515     287.9515 
   15000    -36465.71    -36465.71   -36753.375   -36753.375    278.21892    278.21892    160457.77    160457.77    43.868374    43.868374 
Loop time of 46.2696 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.867 ns/day, 12.853 hours/ns, 21.612 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.689     | 45.689     | 45.689     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049051   | 0.049051   | 0.049051   |   0.0 |  0.11
Output  | 5.95e-05   | 5.95e-05   | 5.95e-05   |   0.0 |  0.00
Modify  | 0.458      | 0.458      | 0.458      |   0.0 |  0.99
Other   |            | 0.07381    |            |       |  0.16

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      354320.0 ave      354320 max      354320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354320
Ave neighs/atom = 44.290000
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 = 273.271561962457, Press = 0.311575274125317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -36465.71    -36465.71   -36753.375   -36753.375    278.21892    278.21892    160457.77    160457.77    43.868374    43.868374 
   16000   -36468.047   -36468.047   -36749.591   -36749.591    272.29869    272.29869    160646.18    160646.18   -1122.2137   -1122.2137 
Loop time of 44.7957 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.929 ns/day, 12.443 hours/ns, 22.324 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.114     | 44.114     | 44.114     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093506   | 0.093506   | 0.093506   |   0.0 |  0.21
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.51385    | 0.51385    | 0.51385    |   0.0 |  1.15
Other   |            | 0.07395    |            |       |  0.17

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      353800.0 ave      353800 max      353800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353800
Ave neighs/atom = 44.225000
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 = 273.266389222268, Press = -0.477523747021877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36468.047   -36468.047   -36749.591   -36749.591    272.29869    272.29869    160646.18    160646.18   -1122.2137   -1122.2137 
   17000   -36465.079   -36465.079   -36750.417   -36750.417    275.96786    275.96786    160497.82    160497.82   -167.49452   -167.49452 
Loop time of 46.9009 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.842 ns/day, 13.028 hours/ns, 21.322 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.27      | 46.27      | 46.27      |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054252   | 0.054252   | 0.054252   |   0.0 |  0.12
Output  | 4.57e-05   | 4.57e-05   | 4.57e-05   |   0.0 |  0.00
Modify  | 0.54242    | 0.54242    | 0.54242    |   0.0 |  1.16
Other   |            | 0.03385    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      353102.0 ave      353102 max      353102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353102
Ave neighs/atom = 44.137750
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 = 273.273757157286, Press = -2.68437098298496
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36465.079   -36465.079   -36750.417   -36750.417    275.96786    275.96786    160497.82    160497.82   -167.49452   -167.49452 
   18000   -36473.746   -36473.746   -36752.701   -36752.701    269.79492    269.79492    160359.87    160359.87    563.96617    563.96617 
Loop time of 45.8494 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.884 ns/day, 12.736 hours/ns, 21.811 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.118     | 45.118     | 45.118     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14963    | 0.14963    | 0.14963    |   0.0 |  0.33
Output  | 5.26e-05   | 5.26e-05   | 5.26e-05   |   0.0 |  0.00
Modify  | 0.52091    | 0.52091    | 0.52091    |   0.0 |  1.14
Other   |            | 0.06028    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      353458.0 ave      353458 max      353458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353458
Ave neighs/atom = 44.182250
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 = 273.333043243845, Press = -0.902548647339072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36473.746   -36473.746   -36752.701   -36752.701    269.79492    269.79492    160359.87    160359.87    563.96617    563.96617 
   19000   -36469.563   -36469.563   -36754.015   -36754.015    275.11185    275.11185    160489.35    160489.35   -148.99475   -148.99475 
Loop time of 48.8597 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.768 ns/day, 13.572 hours/ns, 20.467 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.081     | 48.081     | 48.081     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11173    | 0.11173    | 0.11173    |   0.0 |  0.23
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.58945    | 0.58945    | 0.58945    |   0.0 |  1.21
Other   |            | 0.07747    |            |       |  0.16

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      354108.0 ave      354108 max      354108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354108
Ave neighs/atom = 44.263500
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 = 273.351584073632, Press = 0.447141014910133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36469.563   -36469.563   -36754.015   -36754.015    275.11185    275.11185    160489.35    160489.35   -148.99475   -148.99475 
   20000   -36477.961   -36477.961   -36757.368   -36757.368    270.23212    270.23212    160543.05    160543.05   -529.76206   -529.76206 
Loop time of 45.3594 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.905 ns/day, 12.600 hours/ns, 22.046 timesteps/s
61.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.715     | 44.715     | 44.715     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04979    | 0.04979    | 0.04979    |   0.0 |  0.11
Output  | 7.01e-05   | 7.01e-05   | 7.01e-05   |   0.0 |  0.00
Modify  | 0.54022    | 0.54022    | 0.54022    |   0.0 |  1.19
Other   |            | 0.05417    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      353856.0 ave      353856 max      353856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353856
Ave neighs/atom = 44.232000
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 = 273.263308860546, Press = -1.44261915425293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36477.961   -36477.961   -36757.368   -36757.368    270.23212    270.23212    160543.05    160543.05   -529.76206   -529.76206 
   21000   -36472.435   -36472.435   -36752.466   -36752.466     270.8349     270.8349    160416.79    160416.79    264.80752    264.80752 
Loop time of 45.9925 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.879 ns/day, 12.776 hours/ns, 21.743 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.446     | 45.446     | 45.446     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065002   | 0.065002   | 0.065002   |   0.0 |  0.14
Output  | 7.42e-05   | 7.42e-05   | 7.42e-05   |   0.0 |  0.00
Modify  | 0.44664    | 0.44664    | 0.44664    |   0.0 |  0.97
Other   |            | 0.03448    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      353864.0 ave      353864 max      353864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353864
Ave neighs/atom = 44.233000
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 = 273.253968235431, Press = -1.24130410063565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36472.435   -36472.435   -36752.466   -36752.466     270.8349     270.8349    160416.79    160416.79    264.80752    264.80752 
   22000   -36471.165   -36471.165    -36757.14    -36757.14    276.58389    276.58389    160439.34    160439.34    190.98965    190.98965 
Loop time of 50.1041 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.724 ns/day, 13.918 hours/ns, 19.958 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    | 49.48      | 49.48      | 49.48      |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069856   | 0.069856   | 0.069856   |   0.0 |  0.14
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.45942    | 0.45942    | 0.45942    |   0.0 |  0.92
Other   |            | 0.0943     |            |       |  0.19

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      353864.0 ave      353864 max      353864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353864
Ave neighs/atom = 44.233000
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 = 273.238736350789, Press = -0.426050423459854
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36471.165   -36471.165    -36757.14    -36757.14    276.58389    276.58389    160439.34    160439.34    190.98965    190.98965 
   23000   -36472.539   -36472.539   -36754.221   -36754.221    272.43228    272.43228    160495.94    160495.94   -225.48954   -225.48954 
Loop time of 45.0177 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.919 ns/day, 12.505 hours/ns, 22.213 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.332     | 44.332     | 44.332     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12983    | 0.12983    | 0.12983    |   0.0 |  0.29
Output  | 4.77e-05   | 4.77e-05   | 4.77e-05   |   0.0 |  0.00
Modify  | 0.52214    | 0.52214    | 0.52214    |   0.0 |  1.16
Other   |            | 0.03397    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      354042.0 ave      354042 max      354042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354042
Ave neighs/atom = 44.255250
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 = 273.240922243318, Press = -0.715017806328898
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36472.539   -36472.539   -36754.221   -36754.221    272.43228    272.43228    160495.94    160495.94   -225.48954   -225.48954 
   24000   -36471.602   -36471.602   -36757.796   -36757.796    276.79568    276.79568    160433.36    160433.36    193.39896    193.39896 
Loop time of 44.5708 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.938 ns/day, 12.381 hours/ns, 22.436 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.018     | 44.018     | 44.018     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04904    | 0.04904    | 0.04904    |   0.0 |  0.11
Output  | 3.86e-05   | 3.86e-05   | 3.86e-05   |   0.0 |  0.00
Modify  | 0.44965    | 0.44965    | 0.44965    |   0.0 |  1.01
Other   |            | 0.05408    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      353844.0 ave      353844 max      353844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353844
Ave neighs/atom = 44.230500
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 = 273.180616355432, Press = -0.784813953626431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36471.602   -36471.602   -36757.796   -36757.796    276.79568    276.79568    160433.36    160433.36    193.39896    193.39896 
   25000   -36466.181   -36466.181   -36752.385   -36752.385    276.80594    276.80594    160512.81    160512.81   -249.75439   -249.75439 
Loop time of 41.7833 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.068 ns/day, 11.606 hours/ns, 23.933 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.22      | 41.22      | 41.22      |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089824   | 0.089824   | 0.089824   |   0.0 |  0.21
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.3996     | 0.3996     | 0.3996     |   0.0 |  0.96
Other   |            | 0.07391    |            |       |  0.18

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      354258.0 ave      354258 max      354258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354258
Ave neighs/atom = 44.282250
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 = 273.196808543246, Press = -0.851206057482238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36466.181   -36466.181   -36752.385   -36752.385    276.80594    276.80594    160512.81    160512.81   -249.75439   -249.75439 
   26000   -36473.084   -36473.084   -36754.281   -36754.281     271.9631     271.9631    160489.52    160489.52    -228.2682    -228.2682 
Loop time of 42.946 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.012 ns/day, 11.929 hours/ns, 23.285 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    | 42.348     | 42.348     | 42.348     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089557   | 0.089557   | 0.089557   |   0.0 |  0.21
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.45433    | 0.45433    | 0.45433    |   0.0 |  1.06
Other   |            | 0.05441    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      353720.0 ave      353720 max      353720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353720
Ave neighs/atom = 44.215000
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 = 273.226046182443, Press = -1.60223829994113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36473.084   -36473.084   -36754.281   -36754.281     271.9631     271.9631    160489.52    160489.52    -228.2682    -228.2682 
   27000   -36464.357   -36464.357   -36745.157   -36745.157    271.57879    271.57879    160321.64    160321.64    854.05316    854.05316 
Loop time of 45.4068 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.903 ns/day, 12.613 hours/ns, 22.023 timesteps/s
61.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.623     | 44.623     | 44.623     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11965    | 0.11965    | 0.11965    |   0.0 |  0.26
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.56016    | 0.56016    | 0.56016    |   0.0 |  1.23
Other   |            | 0.1042     |            |       |  0.23

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      353600.0 ave      353600 max      353600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353600
Ave neighs/atom = 44.200000
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 = 273.276006236344, Press = -0.653024600469886
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -36464.357   -36464.357   -36745.157   -36745.157    271.57879    271.57879    160321.64    160321.64    854.05316    854.05316 
   28000    -36473.17    -36473.17   -36754.478   -36754.478    272.07047    272.07047    160452.57    160452.57   -24.025847   -24.025847 
Loop time of 40.9044 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.112 ns/day, 11.362 hours/ns, 24.447 timesteps/s
68.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.267     | 40.267     | 40.267     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084592   | 0.084592   | 0.084592   |   0.0 |  0.21
Output  | 3.82e-05   | 3.82e-05   | 3.82e-05   |   0.0 |  0.00
Modify  | 0.49938    | 0.49938    | 0.49938    |   0.0 |  1.22
Other   |            | 0.05384    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      353824.0 ave      353824 max      353824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353824
Ave neighs/atom = 44.228000
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
160459.335128333

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0