# 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 3.5564776659011836*${_u_distance}
variable latticeconst_converted equal 3.5564776659011836*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647766590118
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
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 (35.564777 35.564777 35.564777)
  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 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

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


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2265010191    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2265010191*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2265010191 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  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) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58698.255   -58698.255       -58960       -58960       253.15       253.15    44984.227    44984.227    6214.9119    6214.9119 
    1000   -58413.727   -58413.727   -58690.997   -58690.997    268.16521    268.16521    45287.365    45287.365   -1717.0566   -1717.0566 
Loop time of 251.302 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.344 ns/day, 69.806 hours/ns, 3.979 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    | 250.78     | 250.78     | 250.78     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094605   | 0.094605   | 0.094605   |   0.0 |  0.04
Output  | 6.16e-05   | 6.16e-05   | 6.16e-05   |   0.0 |  0.00
Modify  | 0.3908     | 0.3908     | 0.3908     |   0.0 |  0.16
Other   |            | 0.04156    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264000
Ave neighs/atom = 158.00000
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) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58413.727   -58413.727   -58690.997   -58690.997    268.16521    268.16521    45287.365    45287.365   -1717.0566   -1717.0566 
    2000   -58440.931   -58440.931   -58697.477   -58697.477    248.12103    248.12103     45268.32     45268.32   -1119.2382   -1119.2382 
Loop time of 253.274 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.341 ns/day, 70.354 hours/ns, 3.948 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 252.75     | 252.75     | 252.75     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092261   | 0.092261   | 0.092261   |   0.0 |  0.04
Output  | 7.22e-05   | 7.22e-05   | 7.22e-05   |   0.0 |  0.00
Modify  | 0.3556     | 0.3556     | 0.3556     |   0.0 |  0.14
Other   |            | 0.07591    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26394e+06 ave 1.26394e+06 max 1.26394e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263938
Ave neighs/atom = 157.99225
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) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58440.931   -58440.931   -58697.477   -58697.477    248.12103    248.12103     45268.32     45268.32   -1119.2382   -1119.2382 
    3000   -58429.126   -58429.126   -58700.144   -58700.144    262.11808    262.11808    45250.454    45250.454    1371.9591    1371.9591 
Loop time of 249.834 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.346 ns/day, 69.398 hours/ns, 4.003 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 249.18     | 249.18     | 249.18     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13189    | 0.13189    | 0.13189    |   0.0 |  0.05
Output  | 5.03e-05   | 5.03e-05   | 5.03e-05   |   0.0 |  0.00
Modify  | 0.44111    | 0.44111    | 0.44111    |   0.0 |  0.18
Other   |            | 0.07609    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263916
Ave neighs/atom = 157.98950
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) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58429.126   -58429.126   -58700.144   -58700.144    262.11808    262.11808    45250.454    45250.454    1371.9591    1371.9591 
    4000   -58432.227   -58432.227   -58692.844   -58692.844     252.0586     252.0586     45269.58     45269.58   -989.07111   -989.07111 
Loop time of 249.676 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.346 ns/day, 69.354 hours/ns, 4.005 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    | 249.07     | 249.07     | 249.07     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13222    | 0.13222    | 0.13222    |   0.0 |  0.05
Output  | 5.71e-05   | 5.71e-05   | 5.71e-05   |   0.0 |  0.00
Modify  | 0.43988    | 0.43988    | 0.43988    |   0.0 |  0.18
Other   |            | 0.03594    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26397e+06 ave 1.26397e+06 max 1.26397e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263968
Ave neighs/atom = 157.99600
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) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58432.227   -58432.227   -58692.844   -58692.844     252.0586     252.0586     45269.58     45269.58   -989.07111   -989.07111 
    5000     -58435.7     -58435.7   -58700.603   -58700.603    256.20394    256.20394    45267.575    45267.575   -882.13995   -882.13995 
Loop time of 242.78 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.356 ns/day, 67.439 hours/ns, 4.119 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 242.28     | 242.28     | 242.28     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072058   | 0.072058   | 0.072058   |   0.0 |  0.03
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.3665     | 0.3665     | 0.3665     |   0.0 |  0.15
Other   |            | 0.06122    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26393e+06 ave 1.26393e+06 max 1.26393e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263932
Ave neighs/atom = 157.99150
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 = 252.845688147842, Press = -268.801343869763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000     -58435.7     -58435.7   -58700.603   -58700.603    256.20394    256.20394    45267.575    45267.575   -882.13995   -882.13995 
    6000   -58427.949   -58427.949   -58692.755   -58692.755    256.11107    256.11107    45233.181    45233.181    3027.4996    3027.4996 
Loop time of 250.081 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.345 ns/day, 69.467 hours/ns, 3.999 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 249.61     | 249.61     | 249.61     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090373   | 0.090373   | 0.090373   |   0.0 |  0.04
Output  | 4.56e-05   | 4.56e-05   | 4.56e-05   |   0.0 |  0.00
Modify  | 0.34121    | 0.34121    | 0.34121    |   0.0 |  0.14
Other   |            | 0.03672    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26396e+06 ave 1.26396e+06 max 1.26396e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263956
Ave neighs/atom = 157.99450
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 = 252.831597743114, Press = 25.3178488340555
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58427.949   -58427.949   -58692.755   -58692.755    256.11107    256.11107    45233.181    45233.181    3027.4996    3027.4996 
    7000   -58437.284   -58437.284   -58693.853   -58693.853    248.14394    248.14394     45279.81     45279.81   -1989.9445   -1989.9445 
Loop time of 251.704 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.343 ns/day, 69.918 hours/ns, 3.973 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 251.18     | 251.18     | 251.18     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072344   | 0.072344   | 0.072344   |   0.0 |  0.03
Output  | 4.57e-05   | 4.57e-05   | 4.57e-05   |   0.0 |  0.00
Modify  | 0.41378    | 0.41378    | 0.41378    |   0.0 |  0.16
Other   |            | 0.0358     |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26390e+06 ave  1.2639e+06 max  1.2639e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263902
Ave neighs/atom = 157.98775
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 = 253.011147154228, Press = 34.179377505818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58437.284   -58437.284   -58693.853   -58693.853    248.14394    248.14394     45279.81     45279.81   -1989.9445   -1989.9445 
    8000   -58428.839   -58428.839   -58691.034   -58691.034     253.5856     253.5856    45286.171    45286.171   -2219.2595   -2219.2595 
Loop time of 249.29 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.347 ns/day, 69.247 hours/ns, 4.011 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 248.77     | 248.77     | 248.77     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092939   | 0.092939   | 0.092939   |   0.0 |  0.04
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.3832     | 0.3832     | 0.3832     |   0.0 |  0.15
Other   |            | 0.03957    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26395e+06 ave 1.26395e+06 max 1.26395e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263948
Ave neighs/atom = 157.99350
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 = 253.093457716777, Press = -13.7409025146934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58428.839   -58428.839   -58691.034   -58691.034     253.5856     253.5856    45286.171    45286.171   -2219.2595   -2219.2595 
    9000   -58434.426   -58434.426   -58695.858   -58695.858    252.84645    252.84645    45245.611    45245.611    1410.8805    1410.8805 
Loop time of 250.464 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.345 ns/day, 69.573 hours/ns, 3.993 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 249.93     | 249.93     | 249.93     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078632   | 0.078632   | 0.078632   |   0.0 |  0.03
Output  | 5.65e-05   | 5.65e-05   | 5.65e-05   |   0.0 |  0.00
Modify  | 0.4067     | 0.4067     | 0.4067     |   0.0 |  0.16
Other   |            | 0.04594    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26395e+06 ave 1.26395e+06 max 1.26395e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263948
Ave neighs/atom = 157.99350
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 = 253.045820852939, Press = 1.36444242584252
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58434.426   -58434.426   -58695.858   -58695.858    252.84645    252.84645    45245.611    45245.611    1410.8805    1410.8805 
   10000   -58434.115   -58434.115   -58693.251   -58693.251    250.62696    250.62696    45266.592    45266.592   -461.35397   -461.35397 
Loop time of 249.255 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.347 ns/day, 69.238 hours/ns, 4.012 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 248.75     | 248.75     | 248.75     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072363   | 0.072363   | 0.072363   |   0.0 |  0.03
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.37312    | 0.37312    | 0.37312    |   0.0 |  0.15
Other   |            | 0.05612    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26393e+06 ave 1.26393e+06 max 1.26393e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263926
Ave neighs/atom = 157.99075
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 = 253.126970970584, Press = 6.13515171174409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58434.115   -58434.115   -58693.251   -58693.251    250.62696    250.62696    45266.592    45266.592   -461.35397   -461.35397 
   11000   -58427.109   -58427.109   -58695.858   -58695.858     259.9234     259.9234    45273.967    45273.967   -1140.3406   -1140.3406 
Loop time of 249.785 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.346 ns/day, 69.385 hours/ns, 4.003 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 249.28     | 249.28     | 249.28     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094506   | 0.094506   | 0.094506   |   0.0 |  0.04
Output  | 0.0001017  | 0.0001017  | 0.0001017  |   0.0 |  0.00
Modify  | 0.37174    | 0.37174    | 0.37174    |   0.0 |  0.15
Other   |            | 0.03537    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26395e+06 ave 1.26395e+06 max 1.26395e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263948
Ave neighs/atom = 157.99350
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 = 253.166238561818, Press = -3.52984521345353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58427.109   -58427.109   -58695.858   -58695.858     259.9234     259.9234    45273.967    45273.967   -1140.3406   -1140.3406 
   12000   -58433.863   -58433.863   -58693.267   -58693.267    250.88569    250.88569    45243.287    45243.287    1776.8431    1776.8431 
Loop time of 305.248 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.283 ns/day, 84.791 hours/ns, 3.276 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 304.53     | 304.53     | 304.53     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093657   | 0.093657   | 0.093657   |   0.0 |  0.03
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.56201    | 0.56201    | 0.56201    |   0.0 |  0.18
Other   |            | 0.06183    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26393e+06 ave 1.26393e+06 max 1.26393e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263926
Ave neighs/atom = 157.99075
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 = 253.296193523296, Press = 1.7085883177649
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58433.863   -58433.863   -58693.267   -58693.267    250.88569    250.88569    45243.287    45243.287    1776.8431    1776.8431 
   13000   -58426.345   -58426.345   -58689.969   -58689.969    254.96752    254.96752    45276.203    45276.203   -874.92697   -874.92697 
Loop time of 327.214 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.264 ns/day, 90.893 hours/ns, 3.056 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    | 326.53     | 326.53     | 326.53     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13744    | 0.13744    | 0.13744    |   0.0 |  0.04
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.46974    | 0.46974    | 0.46974    |   0.0 |  0.14
Other   |            | 0.0774     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26391e+06 ave 1.26391e+06 max 1.26391e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263908
Ave neighs/atom = 157.98850
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 = 253.39964318977, Press = 8.5488450123137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58426.345   -58426.345   -58689.969   -58689.969    254.96752    254.96752    45276.203    45276.203   -874.92697   -874.92697 
   14000   -58429.237   -58429.237   -58693.932   -58693.932    256.00301    256.00301    45289.026    45289.026   -2656.5417   -2656.5417 
Loop time of 340.417 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.254 ns/day, 94.560 hours/ns, 2.938 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 339.73     | 339.73     | 339.73     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15439    | 0.15439    | 0.15439    |   0.0 |  0.05
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.49833    | 0.49833    | 0.49833    |   0.0 |  0.15
Other   |            | 0.03621    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263872
Ave neighs/atom = 157.98400
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 = 253.382188367404, Press = -4.13991131694962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58429.237   -58429.237   -58693.932   -58693.932    256.00301    256.00301    45289.026    45289.026   -2656.5417   -2656.5417 
   15000   -58438.489   -58438.489   -58695.185   -58695.185    248.26664    248.26664    45235.002    45235.002    2196.6501    2196.6501 
Loop time of 310.263 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.278 ns/day, 86.184 hours/ns, 3.223 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 309.49     | 309.49     | 309.49     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13433    | 0.13433    | 0.13433    |   0.0 |  0.04
Output  | 5.39e-05   | 5.39e-05   | 5.39e-05   |   0.0 |  0.00
Modify  | 0.57802    | 0.57802    | 0.57802    |   0.0 |  0.19
Other   |            | 0.05664    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26394e+06 ave 1.26394e+06 max 1.26394e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263938
Ave neighs/atom = 157.99225
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 = 253.265030302447, Press = -1.87930015754768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58438.489   -58438.489   -58695.185   -58695.185    248.26664    248.26664    45235.002    45235.002    2196.6501    2196.6501 
   16000    -58432.42    -58432.42   -58695.727   -58695.727    254.66049    254.66049    45253.796    45253.796    717.45201    717.45201 
Loop time of 275.171 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.314 ns/day, 76.436 hours/ns, 3.634 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 274.55     | 274.55     | 274.55     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093302   | 0.093302   | 0.093302   |   0.0 |  0.03
Output  | 3.81e-05   | 3.81e-05   | 3.81e-05   |   0.0 |  0.00
Modify  | 0.47115    | 0.47115    | 0.47115    |   0.0 |  0.17
Other   |            | 0.05676    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26393e+06 ave 1.26393e+06 max 1.26393e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263926
Ave neighs/atom = 157.99075
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 = 253.227614221673, Press = 5.57358921680202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -58432.42    -58432.42   -58695.727   -58695.727    254.66049    254.66049    45253.796    45253.796    717.45201    717.45201 
   17000   -58436.921   -58436.921   -58694.866   -58694.866    249.47507    249.47507    45270.526    45270.526    -1206.458    -1206.458 
Loop time of 262.085 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.330 ns/day, 72.801 hours/ns, 3.816 timesteps/s
74.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.48     | 261.48     | 261.48     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074676   | 0.074676   | 0.074676   |   0.0 |  0.03
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.48798    | 0.48798    | 0.48798    |   0.0 |  0.19
Other   |            | 0.04058    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26395e+06 ave 1.26395e+06 max 1.26395e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263946
Ave neighs/atom = 157.99325
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 = 253.110034225367, Press = 0.217959883540289
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58436.921   -58436.921   -58694.866   -58694.866    249.47507    249.47507    45270.526    45270.526    -1206.458    -1206.458 
   18000   -58435.355   -58435.355   -58694.275   -58694.275    250.41793    250.41793     45252.66     45252.66    647.05267    647.05267 
Loop time of 255.685 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.338 ns/day, 71.023 hours/ns, 3.911 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    | 255.22     | 255.22     | 255.22     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093279   | 0.093279   | 0.093279   |   0.0 |  0.04
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.33946    | 0.33946    | 0.33946    |   0.0 |  0.13
Other   |            | 0.03592    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26393e+06 ave 1.26393e+06 max 1.26393e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263928
Ave neighs/atom = 157.99100
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 = 253.127409875691, Press = -0.210471653020373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58435.355   -58435.355   -58694.275   -58694.275    250.41793    250.41793     45252.66     45252.66    647.05267    647.05267 
   19000   -58428.989   -58428.989   -58695.817   -58695.817    258.06566    258.06566    45254.204    45254.204    520.20699    520.20699 
Loop time of 255.876 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.338 ns/day, 71.077 hours/ns, 3.908 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.41     | 255.41     | 255.41     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093266   | 0.093266   | 0.093266   |   0.0 |  0.04
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.34047    | 0.34047    | 0.34047    |   0.0 |  0.13
Other   |            | 0.03641    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26392e+06 ave 1.26392e+06 max 1.26392e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263920
Ave neighs/atom = 157.99000
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 = 253.098591383174, Press = 2.11359227652237
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58428.989   -58428.989   -58695.817   -58695.817    258.06566    258.06566    45254.204    45254.204    520.20699    520.20699 
   20000   -58436.356   -58436.356   -58697.154   -58697.154    252.23422    252.23422    45267.155    45267.155   -1095.6428   -1095.6428 
Loop time of 234.257 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.369 ns/day, 65.071 hours/ns, 4.269 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 233.76     | 233.76     | 233.76     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072497   | 0.072497   | 0.072497   |   0.0 |  0.03
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.38879    | 0.38879    | 0.38879    |   0.0 |  0.17
Other   |            | 0.03539    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26394e+06 ave 1.26394e+06 max 1.26394e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263940
Ave neighs/atom = 157.99250
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 = 253.087524291991, Press = 1.05289586699873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58436.356   -58436.356   -58697.154   -58697.154    252.23422    252.23422    45267.155    45267.155   -1095.6428   -1095.6428 
   21000   -58428.334   -58428.334   -58691.641   -58691.641    254.66097    254.66097    45268.212    45268.212   -531.70079   -531.70079 
Loop time of 231.541 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.373 ns/day, 64.317 hours/ns, 4.319 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 231.07     | 231.07     | 231.07     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092655   | 0.092655   | 0.092655   |   0.0 |  0.04
Output  | 7.24e-05   | 7.24e-05   | 7.24e-05   |   0.0 |  0.00
Modify  | 0.3383     | 0.3383     | 0.3383     |   0.0 |  0.15
Other   |            | 0.03545    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26394e+06 ave 1.26394e+06 max 1.26394e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263940
Ave neighs/atom = 157.99250
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
45260.708622975

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0