# 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 3.565719366073609*${_u_distance}
variable latticeconst_converted equal 3.565719366073609*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56571936607361
Lattice spacing in x,y,z = 3.5657194 3.5657194 3.5657194
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 (35.657194 35.657194 35.657194)
  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 Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_004
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 45335.8204157622    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8204157622/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8204157622/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8204157622/(1*1*${_u_distance})
variable      V0_metal equal 45335.8204157622/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45335.8204157622*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45335.8204157622 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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58723.815   -58723.815   -58985.559   -58985.559       253.15       253.15     45335.82     45335.82    6166.6738    6166.6738 
    1000    -58438.04    -58438.04   -58711.803   -58711.803    264.77371    264.77371    45559.962    45559.962   -2497.9733   -2497.9733 
Loop time of 100.643 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.858 ns/day, 27.957 hours/ns, 9.936 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.733     | 99.733     | 99.733     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16464    | 0.16464    | 0.16464    |   0.0 |  0.16
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.6926     | 0.6926     | 0.6926     |   0.0 |  0.69
Other   |            | 0.05285    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688000.0 ave      688000 max      688000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688000
Ave neighs/atom = 86.000000
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) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -58438.04    -58438.04   -58711.803   -58711.803    264.77371    264.77371    45559.962    45559.962   -2497.9733   -2497.9733 
    2000   -58464.633   -58464.633   -58716.199   -58716.199    243.30482    243.30482    45521.772    45521.772    399.53992    399.53992 
Loop time of 105.218 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.821 ns/day, 29.227 hours/ns, 9.504 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.49     | 104.49     | 104.49     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078678   | 0.078678   | 0.078678   |   0.0 |  0.07
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.61198    | 0.61198    | 0.61198    |   0.0 |  0.58
Other   |            | 0.03287    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688290.0 ave      688290 max      688290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688290
Ave neighs/atom = 86.036250
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) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58464.633   -58464.633   -58716.199   -58716.199    243.30482    243.30482    45521.772    45521.772    399.53992    399.53992 
    3000   -58453.756   -58453.756   -58713.666   -58713.666    251.37562    251.37562    45517.749    45517.749    1123.1439    1123.1439 
Loop time of 105.37 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.820 ns/day, 29.270 hours/ns, 9.490 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.48     | 104.48     | 104.48     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13846    | 0.13846    | 0.13846    |   0.0 |  0.13
Output  | 5.34e-05   | 5.34e-05   | 5.34e-05   |   0.0 |  0.00
Modify  | 0.69978    | 0.69978    | 0.69978    |   0.0 |  0.66
Other   |            | 0.05261    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688212.0 ave      688212 max      688212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688212
Ave neighs/atom = 86.026500
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) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58453.756   -58453.756   -58713.666   -58713.666    251.37562    251.37562    45517.749    45517.749    1123.1439    1123.1439 
    4000   -58455.788   -58455.788   -58721.689   -58721.689    257.16988    257.16988    45543.716    45543.716   -1732.2001   -1732.2001 
Loop time of 104.931 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.823 ns/day, 29.147 hours/ns, 9.530 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.04     | 104.04     | 104.04     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12856    | 0.12856    | 0.12856    |   0.0 |  0.12
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.72562    | 0.72562    | 0.72562    |   0.0 |  0.69
Other   |            | 0.03258    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688272.0 ave      688272 max      688272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688272
Ave neighs/atom = 86.034000
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) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58455.788   -58455.788   -58721.689   -58721.689    257.16988    257.16988    45543.716    45543.716   -1732.2001   -1732.2001 
    5000   -58460.295   -58460.295   -58722.951   -58722.951    254.03136    254.03136     45504.09     45504.09    2197.9046    2197.9046 
Loop time of 104.33 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.828 ns/day, 28.981 hours/ns, 9.585 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.6      | 103.6      | 103.6      |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098344   | 0.098344   | 0.098344   |   0.0 |  0.09
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.56602    | 0.56602    | 0.56602    |   0.0 |  0.54
Other   |            | 0.06263    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688258.0 ave      688258 max      688258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688258
Ave neighs/atom = 86.032250
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 = 252.508226896559, Press = -598.939347968779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58460.295   -58460.295   -58722.951   -58722.951    254.03136    254.03136     45504.09     45504.09    2197.9046    2197.9046 
    6000   -58451.858   -58451.858   -58716.982   -58716.982    256.41782    256.41782    45547.727    45547.727   -1791.5916   -1791.5916 
Loop time of 101.49 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.851 ns/day, 28.192 hours/ns, 9.853 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.69     | 100.69     | 100.69     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078281   | 0.078281   | 0.078281   |   0.0 |  0.08
Output  | 4.33e-05   | 4.33e-05   | 4.33e-05   |   0.0 |  0.00
Modify  | 0.58539    | 0.58539    | 0.58539    |   0.0 |  0.58
Other   |            | 0.1327     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688274.0 ave      688274 max      688274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688274
Ave neighs/atom = 86.034250
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 = 252.868001673246, Press = 32.2969681810158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58451.858   -58451.858   -58716.982   -58716.982    256.41782    256.41782    45547.727    45547.727   -1791.5916   -1791.5916 
    7000    -58461.33    -58461.33    -58723.26    -58723.26    253.32931    253.32931    45536.001    45536.001   -1029.6534   -1029.6534 
Loop time of 98.3375 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.879 ns/day, 27.316 hours/ns, 10.169 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.73      | 97.73      | 97.73      |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078075   | 0.078075   | 0.078075   |   0.0 |  0.08
Output  | 5.84e-05   | 5.84e-05   | 5.84e-05   |   0.0 |  0.00
Modify  | 0.45304    | 0.45304    | 0.45304    |   0.0 |  0.46
Other   |            | 0.07639    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688274.0 ave      688274 max      688274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688274
Ave neighs/atom = 86.034250
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 = 253.002804406661, Press = -56.9565659141498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -58461.33    -58461.33    -58723.26    -58723.26    253.32931    253.32931    45536.001    45536.001   -1029.6534   -1029.6534 
    8000   -58453.421   -58453.421   -58717.825   -58717.825    255.72136    255.72136    45513.448    45513.448    1324.5664    1324.5664 
Loop time of 98.3192 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.879 ns/day, 27.311 hours/ns, 10.171 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.282     | 97.282     | 97.282     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13798    | 0.13798    | 0.13798    |   0.0 |  0.14
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.82716    | 0.82716    | 0.82716    |   0.0 |  0.84
Other   |            | 0.07241    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688204.0 ave      688204 max      688204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688204
Ave neighs/atom = 86.025500
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 = 253.123207424163, Press = -7.05320057368878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58453.421   -58453.421   -58717.825   -58717.825    255.72136    255.72136    45513.448    45513.448    1324.5664    1324.5664 
    9000   -58457.871   -58457.871   -58725.864   -58725.864    259.19265    259.19265    45539.645    45539.645   -1407.0922   -1407.0922 
Loop time of 99.2799 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.870 ns/day, 27.578 hours/ns, 10.073 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.505     | 98.505     | 98.505     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097688   | 0.097688   | 0.097688   |   0.0 |  0.10
Output  | 4.39e-05   | 4.39e-05   | 4.39e-05   |   0.0 |  0.00
Modify  | 0.62463    | 0.62463    | 0.62463    |   0.0 |  0.63
Other   |            | 0.05247    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688250.0 ave      688250 max      688250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688250
Ave neighs/atom = 86.031250
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 = 253.04194803408, Press = -10.9736891864034
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58457.871   -58457.871   -58725.864   -58725.864    259.19265    259.19265    45539.645    45539.645   -1407.0922   -1407.0922 
   10000   -58459.526   -58459.526   -58719.941   -58719.941    251.86345    251.86345    45515.032    45515.032    1125.6302    1125.6302 
Loop time of 98.6671 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.876 ns/day, 27.408 hours/ns, 10.135 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.922     | 97.922     | 97.922     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11807    | 0.11807    | 0.11807    |   0.0 |  0.12
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.57431    | 0.57431    | 0.57431    |   0.0 |  0.58
Other   |            | 0.05241    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688206.0 ave      688206 max      688206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688206
Ave neighs/atom = 86.025750
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 = 253.126614345949, Press = -13.0399791593208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58459.526   -58459.526   -58719.941   -58719.941    251.86345    251.86345    45515.032    45515.032    1125.6302    1125.6302 
   11000   -58453.242   -58453.242   -58715.823   -58715.823    253.95874    253.95874    45531.718    45531.718    -296.8049    -296.8049 
Loop time of 98.4478 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.878 ns/day, 27.347 hours/ns, 10.158 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.733     | 97.733     | 97.733     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077908   | 0.077908   | 0.077908   |   0.0 |  0.08
Output  | 4.34e-05   | 4.34e-05   | 4.34e-05   |   0.0 |  0.00
Modify  | 0.52423    | 0.52423    | 0.52423    |   0.0 |  0.53
Other   |            | 0.1122     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688248.0 ave      688248 max      688248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688248
Ave neighs/atom = 86.031000
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 = 253.022611302638, Press = 0.476419986292641
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58453.242   -58453.242   -58715.823   -58715.823    253.95874    253.95874    45531.718    45531.718    -296.8049    -296.8049 
   12000   -58461.028   -58461.028    -58720.21    -58720.21    250.67203    250.67203    45544.461    45544.461   -1889.4105   -1889.4105 
Loop time of 98.9308 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.873 ns/day, 27.481 hours/ns, 10.108 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.043     | 98.043     | 98.043     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097912   | 0.097912   | 0.097912   |   0.0 |  0.10
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.71718    | 0.71718    | 0.71718    |   0.0 |  0.72
Other   |            | 0.07265    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688312.0 ave      688312 max      688312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688312
Ave neighs/atom = 86.039000
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 = 252.994747929961, Press = -16.4812673177905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58461.028   -58461.028    -58720.21    -58720.21    250.67203    250.67203    45544.461    45544.461   -1889.4105   -1889.4105 
   13000   -58455.142   -58455.142   -58723.923   -58723.923    259.95536    259.95536    45490.726    45490.726    3669.9281    3669.9281 
Loop time of 90.1535 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.958 ns/day, 25.043 hours/ns, 11.092 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.371     | 89.371     | 89.371     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11812    | 0.11812    | 0.11812    |   0.0 |  0.13
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.61139    | 0.61139    | 0.61139    |   0.0 |  0.68
Other   |            | 0.05252    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688264.0 ave      688264 max      688264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688264
Ave neighs/atom = 86.033000
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 = 252.906845301184, Press = -1.02080324174097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58455.142   -58455.142   -58723.923   -58723.923    259.95536    259.95536    45490.726    45490.726    3669.9281    3669.9281 
   14000   -58463.188   -58463.188   -58721.372   -58721.372    249.70645    249.70645    45537.114    45537.114   -1204.1803   -1204.1803 
Loop time of 90.4526 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.955 ns/day, 25.126 hours/ns, 11.056 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.577     | 89.577     | 89.577     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058329   | 0.058329   | 0.058329   |   0.0 |  0.06
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.74143    | 0.74143    | 0.74143    |   0.0 |  0.82
Other   |            | 0.07573    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688252.0 ave      688252 max      688252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688252
Ave neighs/atom = 86.031500
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 = 252.880780274337, Press = -3.56476005140925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58463.188   -58463.188   -58721.372   -58721.372    249.70645    249.70645    45537.114    45537.114   -1204.1803   -1204.1803 
   15000   -58455.285   -58455.285   -58719.586   -58719.586    255.62194    255.62194    45524.435    45524.435    440.07719    440.07719 
Loop time of 90.4681 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.955 ns/day, 25.130 hours/ns, 11.054 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.779     | 89.779     | 89.779     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080171   | 0.080171   | 0.080171   |   0.0 |  0.09
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.51584    | 0.51584    | 0.51584    |   0.0 |  0.57
Other   |            | 0.09298    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688256.0 ave      688256 max      688256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688256
Ave neighs/atom = 86.032000
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 = 252.825529112705, Press = -6.01838180439033
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58455.285   -58455.285   -58719.586   -58719.586    255.62194    255.62194    45524.435    45524.435    440.07719    440.07719 
   16000    -58458.99    -58458.99    -58722.45    -58722.45    254.80883    254.80883    45520.136    45520.136    780.24953    780.24953 
Loop time of 78.202 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.105 ns/day, 21.723 hours/ns, 12.787 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.539     | 77.539     | 77.539     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098146   | 0.098146   | 0.098146   |   0.0 |  0.13
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.4921     | 0.4921     | 0.4921     |   0.0 |  0.63
Other   |            | 0.07271    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688250.0 ave      688250 max      688250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688250
Ave neighs/atom = 86.031250
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 = 252.878088332147, Press = -1.66803188077844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -58458.99    -58458.99    -58722.45    -58722.45    254.80883    254.80883    45520.136    45520.136    780.24953    780.24953 
   17000   -58454.469   -58454.469   -58716.359   -58716.359    253.29073    253.29073    45551.337    45551.337   -2250.4791   -2250.4791 
Loop time of 89.5145 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.965 ns/day, 24.865 hours/ns, 11.171 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.662     | 88.662     | 88.662     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14453    | 0.14453    | 0.14453    |   0.0 |  0.16
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.65518    | 0.65518    | 0.65518    |   0.0 |  0.73
Other   |            | 0.05289    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688250.0 ave      688250 max      688250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688250
Ave neighs/atom = 86.031250
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 = 252.992736973249, Press = -5.8579717701847
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58454.469   -58454.469   -58716.359   -58716.359    253.29073    253.29073    45551.337    45551.337   -2250.4791   -2250.4791 
   18000   -58458.148   -58458.148    -58714.34    -58714.34    247.77903    247.77903    45491.681    45491.681    3525.4493    3525.4493 
Loop time of 78.6824 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.098 ns/day, 21.856 hours/ns, 12.709 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    | 78.026     | 78.026     | 78.026     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11822    | 0.11822    | 0.11822    |   0.0 |  0.15
Output  | 4.16e-05   | 4.16e-05   | 4.16e-05   |   0.0 |  0.00
Modify  | 0.48556    | 0.48556    | 0.48556    |   0.0 |  0.62
Other   |            | 0.0524     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688256.0 ave      688256 max      688256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688256
Ave neighs/atom = 86.032000
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 = 252.996786004618, Press = -4.58255773584568
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58458.148   -58458.148    -58714.34    -58714.34    247.77903    247.77903    45491.681    45491.681    3525.4493    3525.4493 
   19000   -58453.837   -58453.837   -58719.027   -58719.027    256.48248    256.48248    45543.776    45543.776   -1623.1153   -1623.1153 
Loop time of 84.3599 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.024 ns/day, 23.433 hours/ns, 11.854 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.743     | 83.743     | 83.743     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077879   | 0.077879   | 0.077879   |   0.0 |  0.09
Output  | 4.39e-05   | 4.39e-05   | 4.39e-05   |   0.0 |  0.00
Modify  | 0.50623    | 0.50623    | 0.50623    |   0.0 |  0.60
Other   |            | 0.03248    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688330.0 ave      688330 max      688330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688330
Ave neighs/atom = 86.041250
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 = 252.986174971319, Press = 1.05233609041539
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58453.837   -58453.837   -58719.027   -58719.027    256.48248    256.48248    45543.776    45543.776   -1623.1153   -1623.1153 
   20000   -58456.119   -58456.119   -58718.185   -58718.185    253.46101    253.46101    45533.666    45533.666   -612.96375   -612.96375 
Loop time of 76.8185 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.125 ns/day, 21.338 hours/ns, 13.018 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.284     | 76.284     | 76.284     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077385   | 0.077385   | 0.077385   |   0.0 |  0.10
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.42502    | 0.42502    | 0.42502    |   0.0 |  0.55
Other   |            | 0.03228    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688266.0 ave      688266 max      688266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688266
Ave neighs/atom = 86.033250
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 = 252.956845153091, Press = -6.3847895729009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58456.119   -58456.119   -58718.185   -58718.185    253.46101    253.46101    45533.666    45533.666   -612.96375   -612.96375 
   21000   -58457.975   -58457.975   -58719.808   -58719.808    253.23502    253.23502    45508.454    45508.454    1841.3621    1841.3621 
Loop time of 69.1333 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.250 ns/day, 19.204 hours/ns, 14.465 timesteps/s
70.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.49      | 68.49      | 68.49      |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076635   | 0.076635   | 0.076635   |   0.0 |  0.11
Output  | 6.39e-05   | 6.39e-05   | 6.39e-05   |   0.0 |  0.00
Modify  | 0.49491    | 0.49491    | 0.49491    |   0.0 |  0.72
Other   |            | 0.07218    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688252.0 ave      688252 max      688252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688252
Ave neighs/atom = 86.031500
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 = 252.984724346537, Press = -0.670194851486924
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58457.975   -58457.975   -58719.808   -58719.808    253.23502    253.23502    45508.454    45508.454    1841.3621    1841.3621 
   22000   -58454.564   -58454.564   -58718.034   -58718.034    254.81882    254.81882    45552.224    45552.224   -2422.5974   -2422.5974 
Loop time of 69.3285 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.246 ns/day, 19.258 hours/ns, 14.424 timesteps/s
72.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.822     | 68.822     | 68.822     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058824   | 0.058824   | 0.058824   |   0.0 |  0.08
Output  | 4.35e-05   | 4.35e-05   | 4.35e-05   |   0.0 |  0.00
Modify  | 0.41519    | 0.41519    | 0.41519    |   0.0 |  0.60
Other   |            | 0.03261    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688300.0 ave      688300 max      688300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688300
Ave neighs/atom = 86.037500
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 = 252.958220571335, Press = -2.71533810072173
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58454.564   -58454.564   -58718.034   -58718.034    254.81882    254.81882    45552.224    45552.224   -2422.5974   -2422.5974 
   23000   -58461.087   -58461.087    -58721.53    -58721.53    251.89148    251.89148    45494.098    45494.098    2989.7957    2989.7957 
Loop time of 67.9461 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.272 ns/day, 18.874 hours/ns, 14.718 timesteps/s
72.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.48      | 67.48      | 67.48      |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057314   | 0.057314   | 0.057314   |   0.0 |  0.08
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.35603    | 0.35603    | 0.35603    |   0.0 |  0.52
Other   |            | 0.05254    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688240.0 ave      688240 max      688240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688240
Ave neighs/atom = 86.030000
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 = 252.908806800092, Press = -5.70399127742411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58461.087   -58461.087    -58721.53    -58721.53    251.89148    251.89148    45494.098    45494.098    2989.7957    2989.7957 
   24000    -58457.93    -58457.93   -58720.174   -58720.174    253.63319    253.63319    45528.286    45528.286   -71.203172   -71.203172 
Loop time of 69.6723 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.240 ns/day, 19.353 hours/ns, 14.353 timesteps/s
70.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.149     | 69.149     | 69.149     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058996   | 0.058996   | 0.058996   |   0.0 |  0.08
Output  | 6.02e-05   | 6.02e-05   | 6.02e-05   |   0.0 |  0.00
Modify  | 0.43231    | 0.43231    | 0.43231    |   0.0 |  0.62
Other   |            | 0.03247    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688258.0 ave      688258 max      688258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688258
Ave neighs/atom = 86.032250
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 = 252.902369034662, Press = 2.82515361299379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -58457.93    -58457.93   -58720.174   -58720.174    253.63319    253.63319    45528.286    45528.286   -71.203172   -71.203172 
   25000   -58452.463   -58452.463   -58716.212   -58716.212    255.08903    255.08903    45542.246    45542.246   -1312.6286   -1312.6286 
Loop time of 65.1924 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.325 ns/day, 18.109 hours/ns, 15.339 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.628     | 64.628     | 64.628     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1472     | 0.1472     | 0.1472     |   0.0 |  0.23
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.3845     | 0.3845     | 0.3845     |   0.0 |  0.59
Other   |            | 0.03219    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688280.0 ave      688280 max      688280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688280
Ave neighs/atom = 86.035000
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 = 252.868619591128, Press = -3.82289415452484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58452.463   -58452.463   -58716.212   -58716.212    255.08903    255.08903    45542.246    45542.246   -1312.6286   -1312.6286 
   26000   -58457.524   -58457.524   -58721.017   -58721.017     254.8408     254.8408    45508.557    45508.557     1708.152     1708.152 
Loop time of 56.5212 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.529 ns/day, 15.700 hours/ns, 17.692 timesteps/s
87.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.105     | 56.105     | 56.105     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056925   | 0.056925   | 0.056925   |   0.0 |  0.10
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.32652    | 0.32652    | 0.32652    |   0.0 |  0.58
Other   |            | 0.03232    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688226.0 ave      688226 max      688226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688226
Ave neighs/atom = 86.028250
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 = 252.898495537775, Press = -1.43365863047911
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58457.524   -58457.524   -58721.017   -58721.017     254.8408     254.8408    45508.557    45508.557     1708.152     1708.152 
   27000   -58450.692   -58450.692    -58715.67    -58715.67    256.27722    256.27722    45544.758    45544.758   -1540.9977   -1540.9977 
Loop time of 54.9849 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.571 ns/day, 15.274 hours/ns, 18.187 timesteps/s
89.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.531     | 54.531     | 54.531     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058224   | 0.058224   | 0.058224   |   0.0 |  0.11
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.36353    | 0.36353    | 0.36353    |   0.0 |  0.66
Other   |            | 0.03214    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688272.0 ave      688272 max      688272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688272
Ave neighs/atom = 86.034000
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 = 252.961420626481, Press = -1.25520530818537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58450.692   -58450.692    -58715.67    -58715.67    256.27722    256.27722    45544.758    45544.758   -1540.9977   -1540.9977 
   28000   -58456.958   -58456.958   -58718.003   -58718.003     252.4735     252.4735    45515.215    45515.215    1147.4388    1147.4388 
Loop time of 56.0452 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.542 ns/day, 15.568 hours/ns, 17.843 timesteps/s
88.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.626     | 55.626     | 55.626     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058279   | 0.058279   | 0.058279   |   0.0 |  0.10
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.3282     | 0.3282     | 0.3282     |   0.0 |  0.59
Other   |            | 0.03243    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688266.0 ave      688266 max      688266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688266
Ave neighs/atom = 86.033250
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 = 252.987646370223, Press = -4.97165883904473
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58456.958   -58456.958   -58718.003   -58718.003     252.4735     252.4735    45515.215    45515.215    1147.4388    1147.4388 
   29000   -58461.247   -58461.247    -58719.65    -58719.65     249.9174     249.9174    45502.177    45502.177    2243.9124    2243.9124 
Loop time of 54.3156 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.591 ns/day, 15.088 hours/ns, 18.411 timesteps/s
92.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.898     | 53.898     | 53.898     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056929   | 0.056929   | 0.056929   |   0.0 |  0.10
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.32809    | 0.32809    | 0.32809    |   0.0 |  0.60
Other   |            | 0.03261    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688282.0 ave      688282 max      688282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688282
Ave neighs/atom = 86.035250
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 = 252.996007452397, Press = 2.7927408956818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58461.247   -58461.247    -58719.65    -58719.65     249.9174     249.9174    45502.177    45502.177    2243.9124    2243.9124 
   30000   -58455.846   -58455.846   -58717.958   -58717.958    253.50502    253.50502    45554.115    45554.115   -2593.5389   -2593.5389 
Loop time of 54.4827 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.586 ns/day, 15.134 hours/ns, 18.354 timesteps/s
89.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.061     | 54.061     | 54.061     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066087   | 0.066087   | 0.066087   |   0.0 |  0.12
Output  | 4.39e-05   | 4.39e-05   | 4.39e-05   |   0.0 |  0.00
Modify  | 0.32338    | 0.32338    | 0.32338    |   0.0 |  0.59
Other   |            | 0.03214    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688266.0 ave      688266 max      688266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688266
Ave neighs/atom = 86.033250
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 = 252.977145651108, Press = -2.65415283183292
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58455.846   -58455.846   -58717.958   -58717.958    253.50502    253.50502    45554.115    45554.115   -2593.5389   -2593.5389 
   31000    -58455.78    -58455.78   -58717.518   -58717.518    253.14329    253.14329    45505.165    45505.165    2109.2689    2109.2689 
Loop time of 54.1217 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.596 ns/day, 15.034 hours/ns, 18.477 timesteps/s
91.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.694     | 53.694     | 53.694     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076979   | 0.076979   | 0.076979   |   0.0 |  0.14
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.31777    | 0.31777    | 0.31777    |   0.0 |  0.59
Other   |            | 0.03244    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688236.0 ave      688236 max      688236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688236
Ave neighs/atom = 86.029500
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 = 252.93536576888, Press = -1.88209997493323
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -58455.78    -58455.78   -58717.518   -58717.518    253.14329    253.14329    45505.165    45505.165    2109.2689    2109.2689 
   32000   -58460.579   -58460.579   -58724.272   -58724.272    255.03358    255.03358      45536.6      45536.6   -1080.7331   -1080.7331 
Loop time of 53.6159 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.611 ns/day, 14.893 hours/ns, 18.651 timesteps/s
91.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.202     | 53.202     | 53.202     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056947   | 0.056947   | 0.056947   |   0.0 |  0.11
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.32501    | 0.32501    | 0.32501    |   0.0 |  0.61
Other   |            | 0.03231    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688306.0 ave      688306 max      688306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688306
Ave neighs/atom = 86.038250
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 = 252.932351912798, Press = 0.0698230254859409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58460.579   -58460.579   -58724.272   -58724.272    255.03358    255.03358      45536.6      45536.6   -1080.7331   -1080.7331 
   33000   -58456.655   -58456.655   -58719.989   -58719.989    254.68689    254.68689      45535.1      45535.1   -805.32797   -805.32797 
Loop time of 54.7437 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.578 ns/day, 15.207 hours/ns, 18.267 timesteps/s
90.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.343     | 54.343     | 54.343     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057251   | 0.057251   | 0.057251   |   0.0 |  0.10
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.31009    | 0.31009    | 0.31009    |   0.0 |  0.57
Other   |            | 0.03299    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688250.0 ave      688250 max      688250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688250
Ave neighs/atom = 86.031250
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 = 252.969162519137, Press = -3.51797877977682
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -58456.655   -58456.655   -58719.989   -58719.989    254.68689    254.68689      45535.1      45535.1   -805.32797   -805.32797 
   34000   -58449.066   -58449.066   -58714.666   -58714.666    256.87879    256.87879    45483.547    45483.547    4414.3452    4414.3452 
Loop time of 54.5384 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.584 ns/day, 15.150 hours/ns, 18.336 timesteps/s
90.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.144     | 54.144     | 54.144     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056737   | 0.056737   | 0.056737   |   0.0 |  0.10
Output  | 4.39e-05   | 4.39e-05   | 4.39e-05   |   0.0 |  0.00
Modify  | 0.30495    | 0.30495    | 0.30495    |   0.0 |  0.56
Other   |            | 0.03221    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688288.0 ave      688288 max      688288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688288
Ave neighs/atom = 86.036000
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 = 252.99911054206, Press = 1.08461610862847
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -58449.066   -58449.066   -58714.666   -58714.666    256.87879    256.87879    45483.547    45483.547    4414.3452    4414.3452 
   35000   -58460.261   -58460.261   -58721.593   -58721.593    252.75008    252.75008    45560.474    45560.474   -3390.3332   -3390.3332 
Loop time of 54.0805 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.598 ns/day, 15.022 hours/ns, 18.491 timesteps/s
91.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.645     | 53.645     | 53.645     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056683   | 0.056683   | 0.056683   |   0.0 |  0.10
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.3265     | 0.3265     | 0.3265     |   0.0 |  0.60
Other   |            | 0.0523     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688314.0 ave      688314 max      688314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688314
Ave neighs/atom = 86.039250
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 = 253.029339582459, Press = -1.0338537169722
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -58460.261   -58460.261   -58721.593   -58721.593    252.75008    252.75008    45560.474    45560.474   -3390.3332   -3390.3332 
   36000   -58461.381   -58461.381   -58722.497   -58722.497    252.54187    252.54187    45512.851    45512.851    1000.9512    1000.9512 
Loop time of 53.1679 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.625 ns/day, 14.769 hours/ns, 18.808 timesteps/s
93.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.772     | 52.772     | 52.772     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056711   | 0.056711   | 0.056711   |   0.0 |  0.11
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.30661    | 0.30661    | 0.30661    |   0.0 |  0.58
Other   |            | 0.03206    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688202.0 ave      688202 max      688202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688202
Ave neighs/atom = 86.025250
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 = 253.033002354755, Press = -1.93262053664142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -58461.381   -58461.381   -58722.497   -58722.497    252.54187    252.54187    45512.851    45512.851    1000.9512    1000.9512 
   37000   -58455.272   -58455.272   -58720.523   -58720.523    256.54048    256.54048    45528.576    45528.576   -192.19232   -192.19232 
Loop time of 54.4659 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.586 ns/day, 15.129 hours/ns, 18.360 timesteps/s
91.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.03      | 54.03      | 54.03      |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077685   | 0.077685   | 0.077685   |   0.0 |  0.14
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.32604    | 0.32604    | 0.32604    |   0.0 |  0.60
Other   |            | 0.03233    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688262.0 ave      688262 max      688262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688262
Ave neighs/atom = 86.032750
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
45526.8686975899

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0