# 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 6.303511045873165*${_u_distance}
variable latticeconst_converted equal 6.303511045873165*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.30351104587317
Lattice spacing in x,y,z = 6.30351 6.30351 6.30351
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (63.0351 63.0351 63.0351)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000911951 secs

variable mass_converted equal 118.71*${_u_mass}
variable mass_converted equal 118.71*1

kim_interactions Sn
#=== BEGIN kim_interactions ==================================
pair_style meam/c
pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXFPzI6K/library_VellaChen_Sn-2.meam Sn /tmp/kim-simulator-model-parameter-file-directory-XXXXXXFPzI6K/Sn_VellaChen-2.meam Sn
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 118.71

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 250465.293264076    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 250465.293264076/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 250465.293264076/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 250465.293264076/(1*1*${_u_distance})
variable      V0_metal equal 250465.293264076/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 250465.293264076*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 250465.293264076 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 14.29 | 14.29 | 14.29 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -25412.001   -25412.001   -25756.462   -25756.462       333.15       333.15    250465.29    250465.29    1468.9699    1468.9699 
    1000   -25031.022   -25031.022    -25404.48    -25404.48    361.19534    361.19534    254025.81    254025.81   -360.44416   -360.44416 
Loop time of 17.9681 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.809 ns/day, 4.991 hours/ns, 55.654 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.598     | 17.598     | 17.598     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048303   | 0.048303   | 0.048303   |   0.0 |  0.27
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.2878     | 0.2878     | 0.2878     |   0.0 |  1.60
Other   |            | 0.03348    |            |       |  0.19

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136000 ave 136000 max 136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
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) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -25031.022   -25031.022    -25404.48    -25404.48    361.19534    361.19534    254025.81    254025.81   -360.44416   -360.44416 
    2000   -25069.342   -25069.342   -25396.918   -25396.918    316.81867    316.81867    253837.72    253837.72   -109.27874   -109.27874 
Loop time of 18.7948 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.597 ns/day, 5.221 hours/ns, 53.206 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.43      | 18.43      | 18.43      |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046484   | 0.046484   | 0.046484   |   0.0 |  0.25
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.28666    | 0.28666    | 0.28666    |   0.0 |  1.53
Other   |            | 0.03162    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144354 ave 144354 max 144354 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288708 ave 288708 max 288708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288708
Ave neighs/atom = 36.0885
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) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -25069.342   -25069.342   -25396.918   -25396.918    316.81867    316.81867    253837.72    253837.72   -109.27874   -109.27874 
    3000   -25052.344   -25052.344   -25399.978   -25399.978    336.21879    336.21879    253862.27    253862.27    8.9501126    8.9501126 
Loop time of 17.9891 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.803 ns/day, 4.997 hours/ns, 55.589 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.641     | 17.641     | 17.641     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043199   | 0.043199   | 0.043199   |   0.0 |  0.24
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.27471    | 0.27471    | 0.27471    |   0.0 |  1.53
Other   |            | 0.03045    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144546 ave 144546 max 144546 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  289092 ave 289092 max 289092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 289092
Ave neighs/atom = 36.1365
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) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -25052.344   -25052.344   -25399.978   -25399.978    336.21879    336.21879    253862.27    253862.27    8.9501126    8.9501126 
    4000   -25062.338   -25062.338   -25393.603   -25393.603    320.38754    320.38754    253632.41    253632.41    383.15068    383.15068 
Loop time of 17.399 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.966 ns/day, 4.833 hours/ns, 57.474 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.053     | 17.053     | 17.053     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043226   | 0.043226   | 0.043226   |   0.0 |  0.25
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.27261    | 0.27261    | 0.27261    |   0.0 |  1.57
Other   |            | 0.02964    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144437 ave 144437 max 144437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288874 ave 288874 max 288874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288874
Ave neighs/atom = 36.1093
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) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -25062.338   -25062.338   -25393.603   -25393.603    320.38754    320.38754    253632.41    253632.41    383.15068    383.15068 
    5000   -25056.876   -25056.876   -25406.598   -25406.598    338.23812    338.23812    253877.98    253877.98   -152.73599   -152.73599 
Loop time of 17.8096 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.851 ns/day, 4.947 hours/ns, 56.149 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.464     | 17.464     | 17.464     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043085   | 0.043085   | 0.043085   |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27253    | 0.27253    | 0.27253    |   0.0 |  1.53
Other   |            | 0.03047    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144708 ave 144708 max 144708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  289416 ave 289416 max 289416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 289416
Ave neighs/atom = 36.177
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 = 336.722494248178, Press = -250.950957310317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -25056.876   -25056.876   -25406.598   -25406.598    338.23812    338.23812    253877.98    253877.98   -152.73599   -152.73599 
    6000   -25058.464   -25058.464   -25401.965   -25401.965    332.22147    332.22147     254010.7     254010.7   -326.28369   -326.28369 
Loop time of 17.391 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.968 ns/day, 4.831 hours/ns, 57.501 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.045     | 17.045     | 17.045     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042179   | 0.042179   | 0.042179   |   0.0 |  0.24
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.27508    | 0.27508    | 0.27508    |   0.0 |  1.58
Other   |            | 0.02894    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144263 ave 144263 max 144263 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288526 ave 288526 max 288526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288526
Ave neighs/atom = 36.0658
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 = 333.140488831984, Press = -7.08260134188139
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.49 | 14.49 | 14.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -25058.464   -25058.464   -25401.965   -25401.965    332.22147    332.22147     254010.7     254010.7   -326.28369   -326.28369 
    7000   -25055.867   -25055.867   -25395.353   -25395.353    328.33807    328.33807       253644       253644     334.2086     334.2086 
Loop time of 16.5661 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.215 ns/day, 4.602 hours/ns, 60.364 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.232     | 16.232     | 16.232     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039052   | 0.039052   | 0.039052   |   0.0 |  0.24
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.26735    | 0.26735    | 0.26735    |   0.0 |  1.61
Other   |            | 0.02718    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144175 ave 144175 max 144175 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288350 ave 288350 max 288350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288350
Ave neighs/atom = 36.0438
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 = 333.02865554452, Press = 3.74521741121967
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.5 | 14.5 | 14.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -25055.867   -25055.867   -25395.353   -25395.353    328.33807    328.33807       253644       253644     334.2086     334.2086 
    8000   -25060.309   -25060.309   -25408.807   -25408.807    337.05464    337.05464    253565.99    253565.99    396.78456    396.78456 
Loop time of 16.7822 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.148 ns/day, 4.662 hours/ns, 59.587 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.445     | 16.445     | 16.445     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040108   | 0.040108   | 0.040108   |   0.0 |  0.24
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.26993    | 0.26993    | 0.26993    |   0.0 |  1.61
Other   |            | 0.02744    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144856 ave 144856 max 144856 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  289712 ave 289712 max 289712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 289712
Ave neighs/atom = 36.214
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 = 333.134588576981, Press = -5.94967503888784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.5 | 14.5 | 14.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -25060.309   -25060.309   -25408.807   -25408.807    337.05464    337.05464    253565.99    253565.99    396.78456    396.78456 
    9000   -25053.772   -25053.772   -25401.851   -25401.851    336.64931    336.64931    253930.28    253930.28   -165.86838   -165.86838 
Loop time of 15.9363 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.422 ns/day, 4.427 hours/ns, 62.750 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.61      | 15.61      | 15.61      |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037825   | 0.037825   | 0.037825   |   0.0 |  0.24
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26279    | 0.26279    | 0.26279    |   0.0 |  1.65
Other   |            | 0.02602    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144519 ave 144519 max 144519 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  289038 ave 289038 max 289038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 289038
Ave neighs/atom = 36.1298
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 = 333.325549642264, Press = -5.64882393416643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.5 | 14.5 | 14.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -25053.772   -25053.772   -25401.851   -25401.851    336.64931    336.64931    253930.28    253930.28   -165.86838   -165.86838 
   10000    -25053.81    -25053.81   -25408.031   -25408.031    342.58928    342.58928    254012.58    254012.58   -333.64874   -333.64874 
Loop time of 15.9118 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.430 ns/day, 4.420 hours/ns, 62.846 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.583     | 15.583     | 15.583     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038145   | 0.038145   | 0.038145   |   0.0 |  0.24
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.26471    | 0.26471    | 0.26471    |   0.0 |  1.66
Other   |            | 0.02595    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144245 ave 144245 max 144245 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288490 ave 288490 max 288490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288490
Ave neighs/atom = 36.0613
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 = 333.150445778705, Press = -1.81068097001399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.5 | 14.5 | 14.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -25053.81    -25053.81   -25408.031   -25408.031    342.58928    342.58928    254012.58    254012.58   -333.64874   -333.64874 
   11000   -25057.606   -25057.606   -25398.768   -25398.768     329.9585     329.9585    253804.28    253804.28    70.176039    70.176039 
Loop time of 16.0721 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.376 ns/day, 4.464 hours/ns, 62.220 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.744     | 15.744     | 15.744     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038347   | 0.038347   | 0.038347   |   0.0 |  0.24
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26358    | 0.26358    | 0.26358    |   0.0 |  1.64
Other   |            | 0.02636    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    143986 ave 143986 max 143986 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  287972 ave 287972 max 287972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287972
Ave neighs/atom = 35.9965
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 = 333.15560425673, Press = -1.32173992596241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.5 | 14.5 | 14.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -25057.606   -25057.606   -25398.768   -25398.768     329.9585     329.9585    253804.28    253804.28    70.176039    70.176039 
   12000   -25061.377   -25061.377   -25398.856   -25398.856    326.39777    326.39777    253804.29    253804.29    49.093486    49.093486 
Loop time of 15.9971 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.401 ns/day, 4.444 hours/ns, 62.511 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.67      | 15.67      | 15.67      |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038      | 0.038      | 0.038      |   0.0 |  0.24
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.26274    | 0.26274    | 0.26274    |   0.0 |  1.64
Other   |            | 0.02603    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144447 ave 144447 max 144447 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288894 ave 288894 max 288894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288894
Ave neighs/atom = 36.1118
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 = 333.273780560857, Press = -1.50088518626209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.5 | 14.5 | 14.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -25061.377   -25061.377   -25398.856   -25398.856    326.39777    326.39777    253804.29    253804.29    49.093486    49.093486 
   13000   -25058.465   -25058.465   -25404.855   -25404.855    335.01635    335.01635     253825.8     253825.8   -11.904815   -11.904815 
Loop time of 16.1871 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.338 ns/day, 4.496 hours/ns, 61.777 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.858     | 15.858     | 15.858     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038311   | 0.038311   | 0.038311   |   0.0 |  0.24
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.26423    | 0.26423    | 0.26423    |   0.0 |  1.63
Other   |            | 0.02618    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144573 ave 144573 max 144573 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  289146 ave 289146 max 289146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 289146
Ave neighs/atom = 36.1433
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 = 333.354338866418, Press = -0.613709929162746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.5 | 14.5 | 14.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -25058.465   -25058.465   -25404.855   -25404.855    335.01635    335.01635     253825.8     253825.8   -11.904815   -11.904815 
   14000   -25059.571   -25059.571    -25403.07    -25403.07    332.21884    332.21884    253715.22    253715.22    224.99742    224.99742 
Loop time of 16.3708 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.278 ns/day, 4.547 hours/ns, 61.084 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.039     | 16.039     | 16.039     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038445   | 0.038445   | 0.038445   |   0.0 |  0.23
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.26679    | 0.26679    | 0.26679    |   0.0 |  1.63
Other   |            | 0.02649    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144368 ave 144368 max 144368 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288736 ave 288736 max 288736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288736
Ave neighs/atom = 36.092
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 = 333.415350378673, Press = -1.43264037451101
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.5 | 14.5 | 14.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -25059.571   -25059.571    -25403.07    -25403.07    332.21884    332.21884    253715.22    253715.22    224.99742    224.99742 
   15000   -25056.463   -25056.463   -25408.708   -25408.708    340.67798    340.67798    253892.81    253892.81   -90.803548   -90.803548 
Loop time of 16.0271 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.391 ns/day, 4.452 hours/ns, 62.394 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.7       | 15.7       | 15.7       |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037601   | 0.037601   | 0.037601   |   0.0 |  0.23
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.2634     | 0.2634     | 0.2634     |   0.0 |  1.64
Other   |            | 0.02577    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144434 ave 144434 max 144434 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288868 ave 288868 max 288868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288868
Ave neighs/atom = 36.1085
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 = 333.415013270257, Press = -1.92818238144494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.5 | 14.5 | 14.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -25056.463   -25056.463   -25408.708   -25408.708    340.67798    340.67798    253892.81    253892.81   -90.803548   -90.803548 
   16000    -25060.79    -25060.79   -25405.281   -25405.281    333.17829    333.17829    253899.85    253899.85   -82.656641   -82.656641 
Loop time of 17.0348 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.072 ns/day, 4.732 hours/ns, 58.703 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.695     | 16.695     | 16.695     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039697   | 0.039697   | 0.039697   |   0.0 |  0.23
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.27309    | 0.27309    | 0.27309    |   0.0 |  1.60
Other   |            | 0.02718    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144092 ave 144092 max 144092 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288184 ave 288184 max 288184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288184
Ave neighs/atom = 36.023
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 = 333.35303246111, Press = 0.0874185332655263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.5 | 14.5 | 14.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -25060.79    -25060.79   -25405.281   -25405.281    333.17829    333.17829    253899.85    253899.85   -82.656641   -82.656641 
   17000   -25061.198   -25061.198   -25403.629   -25403.629    331.18636    331.18636    253471.95    253471.95    605.28972    605.28972 
Loop time of 15.9363 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.422 ns/day, 4.427 hours/ns, 62.750 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.611     | 15.611     | 15.611     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036731   | 0.036731   | 0.036731   |   0.0 |  0.23
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26302    | 0.26302    | 0.26302    |   0.0 |  1.65
Other   |            | 0.02515    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144272 ave 144272 max 144272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288544 ave 288544 max 288544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288544
Ave neighs/atom = 36.068
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 = 333.319990949645, Press = -0.903634906431082
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.5 | 14.5 | 14.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -25061.198   -25061.198   -25403.629   -25403.629    331.18636    331.18636    253471.95    253471.95    605.28972    605.28972 
   18000   -25061.061   -25061.061   -25404.247   -25404.247    331.91681    331.91681    253922.04    253922.04   -173.94472   -173.94472 
Loop time of 16.0278 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.391 ns/day, 4.452 hours/ns, 62.392 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.7       | 15.7       | 15.7       |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037653   | 0.037653   | 0.037653   |   0.0 |  0.23
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.26451    | 0.26451    | 0.26451    |   0.0 |  1.65
Other   |            | 0.02522    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144595 ave 144595 max 144595 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  289190 ave 289190 max 289190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 289190
Ave neighs/atom = 36.1487
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 = 333.312834867114, Press = -2.16763366241268
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.5 | 14.5 | 14.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -25061.061   -25061.061   -25404.247   -25404.247    331.91681    331.91681    253922.04    253922.04   -173.94472   -173.94472 
   19000   -25055.785   -25055.785   -25407.367   -25407.367    340.03728    340.03728    254075.69    254075.69   -404.55732   -404.55732 
Loop time of 15.7611 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.482 ns/day, 4.378 hours/ns, 63.447 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.437     | 15.437     | 15.437     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036603   | 0.036603   | 0.036603   |   0.0 |  0.23
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.26225    | 0.26225    | 0.26225    |   0.0 |  1.66
Other   |            | 0.02517    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144232 ave 144232 max 144232 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288464 ave 288464 max 288464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288464
Ave neighs/atom = 36.058
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 = 333.274549463841, Press = -0.508405076085141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.5 | 14.5 | 14.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -25055.785   -25055.785   -25407.367   -25407.367    340.03728    340.03728    254075.69    254075.69   -404.55732   -404.55732 
   20000   -25056.518   -25056.518   -25399.085   -25399.085    331.31881    331.31881    253718.85    253718.85      205.071      205.071 
Loop time of 15.7483 on 1 procs for 1000 steps with 8000 atoms

Performance: 5.486 ns/day, 4.375 hours/ns, 63.499 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.423     | 15.423     | 15.423     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036133   | 0.036133   | 0.036133   |   0.0 |  0.23
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26365    | 0.26365    | 0.26365    |   0.0 |  1.67
Other   |            | 0.02517    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    144030 ave 144030 max 144030 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  288060 ave 288060 max 288060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288060
Ave neighs/atom = 36.0075
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
253831.201221464

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0