# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 3.303000003099441*${_u_distance}
variable latticeconst_converted equal 3.303000003099441*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30300000309944
Lattice spacing in x,y,z = 3.303 3.303 3.303
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.03 33.03 33.03)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000314951 secs

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_485325656366_000-files/b'library_AgTaO3.meam' Ag Ta O ./SM_485325656366_000-files/b'AgTaO3.meam' Ta
mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36035.0992284429    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36035.0992284429/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36035.0992284429/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36035.0992284429/(1*1*${_u_distance})
variable      V0_metal equal 36035.0992284429/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36035.0992284429*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36035.0992284429 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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  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) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16093.917   -16093.917       -16180       -16180       333.15       333.15    36035.099    36035.099    2551.5883    2551.5883 
    1000   -16013.617   -16013.617   -16099.203   -16099.203    331.22771    331.22771    36442.818    36442.818   -5339.4993   -5339.4993 
Loop time of 24.9591 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.462 ns/day, 6.933 hours/ns, 40.066 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.74      | 24.74      | 24.74      |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059264   | 0.059264   | 0.059264   |   0.0 |  0.24
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.14856    | 0.14856    | 0.14856    |   0.0 |  0.60
Other   |            | 0.01112    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58000 ave 58000 max 58000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16013.617   -16013.617   -16099.203   -16099.203    331.22771    331.22771    36442.818    36442.818   -5339.4993   -5339.4993 
    2000   -16009.507   -16009.507   -16096.871   -16096.871     338.1051     338.1051    36364.498    36364.498   -680.83745   -680.83745 
Loop time of 25.3846 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.404 ns/day, 7.051 hours/ns, 39.394 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.106     | 25.106     | 25.106     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039257   | 0.039257   | 0.039257   |   0.0 |  0.15
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.20813    | 0.20813    | 0.20813    |   0.0 |  0.82
Other   |            | 0.03131    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57958 ave 57958 max 57958 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115916 ave 115916 max 115916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115916
Ave neighs/atom = 57.958
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) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16009.507   -16009.507   -16096.871   -16096.871     338.1051     338.1051    36364.498    36364.498   -680.83745   -680.83745 
    3000   -16013.975   -16013.975   -16098.986   -16098.986    329.00083    329.00083    36369.522    36369.522   -1594.4441   -1594.4441 
Loop time of 26.0316 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.319 ns/day, 7.231 hours/ns, 38.415 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.772     | 25.772     | 25.772     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069534   | 0.069534   | 0.069534   |   0.0 |  0.27
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.13869    | 0.13869    | 0.13869    |   0.0 |  0.53
Other   |            | 0.05109    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57977 ave 57977 max 57977 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115954 ave 115954 max 115954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115954
Ave neighs/atom = 57.977
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) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16013.975   -16013.975   -16098.986   -16098.986    329.00083    329.00083    36369.522    36369.522   -1594.4441   -1594.4441 
    4000   -16010.075   -16010.075   -16096.312   -16096.312    333.74871    333.74871     36340.43     36340.43    384.66438    384.66438 
Loop time of 24.2444 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.564 ns/day, 6.735 hours/ns, 41.247 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.875     | 23.875     | 23.875     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039227   | 0.039227   | 0.039227   |   0.0 |  0.16
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.31849    | 0.31849    | 0.31849    |   0.0 |  1.31
Other   |            | 0.01126    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57962 ave 57962 max 57962 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115924 ave 115924 max 115924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115924
Ave neighs/atom = 57.962
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) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16010.075   -16010.075   -16096.312   -16096.312    333.74871    333.74871     36340.43     36340.43    384.66438    384.66438 
    5000   -16012.575   -16012.575   -16100.576   -16100.576    340.57337    340.57337    36348.522    36348.522    -628.8829    -628.8829 
Loop time of 24.0886 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.587 ns/day, 6.691 hours/ns, 41.513 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.719     | 23.719     | 23.719     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059287   | 0.059287   | 0.059287   |   0.0 |  0.25
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.259      | 0.259      | 0.259      |   0.0 |  1.08
Other   |            | 0.05123    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57958 ave 57958 max 57958 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115916 ave 115916 max 115916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115916
Ave neighs/atom = 57.958
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 = 336.341069125281, Press = 430.310441640078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16012.575   -16012.575   -16100.576   -16100.576    340.57337    340.57337    36348.522    36348.522    -628.8829    -628.8829 
    6000   -16010.795   -16010.795   -16099.412   -16099.412    342.95752    342.95752    36343.186    36343.186      47.5894      47.5894 
Loop time of 24.7043 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.497 ns/day, 6.862 hours/ns, 40.479 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.404     | 24.404     | 24.404     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096236   | 0.096236   | 0.096236   |   0.0 |  0.39
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.19256    | 0.19256    | 0.19256    |   0.0 |  0.78
Other   |            | 0.01108    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57968 ave 57968 max 57968 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115936 ave 115936 max 115936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115936
Ave neighs/atom = 57.968
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 = 331.154361584664, Press = -4.36356691276193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16010.795   -16010.795   -16099.412   -16099.412    342.95752    342.95752    36343.186    36343.186      47.5894      47.5894 
    7000   -16012.266   -16012.266   -16097.734   -16097.734    330.77086    330.77086    36359.248    36359.248    -610.5397    -610.5397 
Loop time of 24.4578 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.533 ns/day, 6.794 hours/ns, 40.887 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.214     | 24.214     | 24.214     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019391   | 0.019391   | 0.019391   |   0.0 |  0.08
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.19324    | 0.19324    | 0.19324    |   0.0 |  0.79
Other   |            | 0.03127    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57964 ave 57964 max 57964 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115928 ave 115928 max 115928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115928
Ave neighs/atom = 57.964
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 = 332.296141761358, Press = 6.01636610062152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16012.266   -16012.266   -16097.734   -16097.734    330.77086    330.77086    36359.248    36359.248    -610.5397    -610.5397 
    8000   -16009.143   -16009.143   -16094.943   -16094.943    332.05707    332.05707    36363.812    36363.812   -355.54478   -355.54478 
Loop time of 24.2755 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.559 ns/day, 6.743 hours/ns, 41.194 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.974     | 23.974     | 23.974     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038919   | 0.038919   | 0.038919   |   0.0 |  0.16
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.23196    | 0.23196    | 0.23196    |   0.0 |  0.96
Other   |            | 0.03107    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57960 ave 57960 max 57960 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115920 ave 115920 max 115920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115920
Ave neighs/atom = 57.96
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 = 333.670522639013, Press = -13.6856482623363
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16009.143   -16009.143   -16094.943   -16094.943    332.05707    332.05707    36363.812    36363.812   -355.54478   -355.54478 
    9000   -16013.723   -16013.723   -16099.477   -16099.477    331.87815    331.87815    36315.668    36315.668    1185.8858    1185.8858 
Loop time of 24.3918 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.542 ns/day, 6.775 hours/ns, 40.997 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.168     | 24.168     | 24.168     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019465   | 0.019465   | 0.019465   |   0.0 |  0.08
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.19267    | 0.19267    | 0.19267    |   0.0 |  0.79
Other   |            | 0.01129    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57968 ave 57968 max 57968 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115936 ave 115936 max 115936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115936
Ave neighs/atom = 57.968
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 = 333.818166912465, Press = 14.2538902472428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16013.723   -16013.723   -16099.477   -16099.477    331.87815    331.87815    36315.668    36315.668    1185.8858    1185.8858 
   10000   -16010.635   -16010.635   -16097.746   -16097.746    337.13042    337.13042    36368.702    36368.702   -1088.2627   -1088.2627 
Loop time of 28.4898 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.033 ns/day, 7.914 hours/ns, 35.100 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.216     | 28.216     | 28.216     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019196   | 0.019196   | 0.019196   |   0.0 |  0.07
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.21297    | 0.21297    | 0.21297    |   0.0 |  0.75
Other   |            | 0.04119    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57969 ave 57969 max 57969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115938 ave 115938 max 115938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115938
Ave neighs/atom = 57.969
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 = 334.205499319482, Press = 13.0947724852074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16010.635   -16010.635   -16097.746   -16097.746    337.13042    337.13042    36368.702    36368.702   -1088.2627   -1088.2627 
   11000    -16009.13    -16009.13   -16096.532   -16096.532    338.25499    338.25499    36356.055    36356.055   -141.25209   -141.25209 
Loop time of 29.4056 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.938 ns/day, 8.168 hours/ns, 34.007 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.102     | 29.102     | 29.102     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01928    | 0.01928    | 0.01928    |   0.0 |  0.07
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.27298    | 0.27298    | 0.27298    |   0.0 |  0.93
Other   |            | 0.01108    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57966 ave 57966 max 57966 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115932 ave 115932 max 115932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115932
Ave neighs/atom = 57.966
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 = 334.186287715802, Press = -1.81685324364466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -16009.13    -16009.13   -16096.532   -16096.532    338.25499    338.25499    36356.055    36356.055   -141.25209   -141.25209 
   12000   -16017.243   -16017.243   -16101.498   -16101.498    326.07336    326.07336    36382.192    36382.192   -2193.8761   -2193.8761 
Loop time of 28.3314 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.050 ns/day, 7.870 hours/ns, 35.297 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.01      | 28.01      | 28.01      |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03908    | 0.03908    | 0.03908    |   0.0 |  0.14
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23076    | 0.23076    | 0.23076    |   0.0 |  0.81
Other   |            | 0.05118    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57965 ave 57965 max 57965 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115930 ave 115930 max 115930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115930
Ave neighs/atom = 57.965
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 = 333.782867718592, Press = 3.79343836265962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16017.243   -16017.243   -16101.498   -16101.498    326.07336    326.07336    36382.192    36382.192   -2193.8761   -2193.8761 
   13000   -16011.341   -16011.341   -16097.614   -16097.614    333.88663    333.88663    36298.428    36298.428    2386.3999    2386.3999 
Loop time of 30.7062 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.814 ns/day, 8.529 hours/ns, 32.567 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.356     | 30.356     | 30.356     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039308   | 0.039308   | 0.039308   |   0.0 |  0.13
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.27987    | 0.27987    | 0.27987    |   0.0 |  0.91
Other   |            | 0.03103    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57972 ave 57972 max 57972 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115944 ave 115944 max 115944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115944
Ave neighs/atom = 57.972
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 = 333.431270806866, Press = -1.93567661907132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16011.341   -16011.341   -16097.614   -16097.614    333.88663    333.88663    36298.428    36298.428    2386.3999    2386.3999 
   14000   -16013.515   -16013.515   -16097.998   -16097.998    326.96043    326.96043    36365.945    36365.945   -1116.3712   -1116.3712 
Loop time of 31.7327 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.723 ns/day, 8.815 hours/ns, 31.513 timesteps/s
32.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.233     | 31.233     | 31.233     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059571   | 0.059571   | 0.059571   |   0.0 |  0.19
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.38901    | 0.38901    | 0.38901    |   0.0 |  1.23
Other   |            | 0.05104    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57974 ave 57974 max 57974 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115948 ave 115948 max 115948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115948
Ave neighs/atom = 57.974
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 = 333.43962649211, Press = 7.86764388410511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16013.515   -16013.515   -16097.998   -16097.998    326.96043    326.96043    36365.945    36365.945   -1116.3712   -1116.3712 
   15000    -16007.04    -16007.04    -16096.12    -16096.12    344.75156    344.75156    36312.441    36312.441    2417.4295    2417.4295 
Loop time of 31.9212 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.707 ns/day, 8.867 hours/ns, 31.327 timesteps/s
32.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.523     | 31.523     | 31.523     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089116   | 0.089116   | 0.089116   |   0.0 |  0.28
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.27804    | 0.27804    | 0.27804    |   0.0 |  0.87
Other   |            | 0.03095    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57959 ave 57959 max 57959 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115918 ave 115918 max 115918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115918
Ave neighs/atom = 57.959
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 = 333.619266740439, Press = 0.746728365175142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -16007.04    -16007.04    -16096.12    -16096.12    344.75156    344.75156    36312.441    36312.441    2417.4295    2417.4295 
   16000   -16011.499   -16011.499   -16098.097   -16098.097    335.14177    335.14177    36351.202    36351.202   -267.90681   -267.90681 
Loop time of 32.4586 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.662 ns/day, 9.016 hours/ns, 30.808 timesteps/s
31.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.16      | 32.16      | 32.16      |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029134   | 0.029134   | 0.029134   |   0.0 |  0.09
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.21894    | 0.21894    | 0.21894    |   0.0 |  0.67
Other   |            | 0.05096    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57973 ave 57973 max 57973 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115946 ave 115946 max 115946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115946
Ave neighs/atom = 57.973
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 = 333.7405778304, Press = 1.80541413423757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16011.499   -16011.499   -16098.097   -16098.097    335.14177    335.14177    36351.202    36351.202   -267.90681   -267.90681 
   17000   -16014.624   -16014.624   -16100.392   -16100.392     331.9298     331.9298    36299.692    36299.692    1945.4042    1945.4042 
Loop time of 30.9231 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.794 ns/day, 8.590 hours/ns, 32.338 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.654     | 30.654     | 30.654     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039247   | 0.039247   | 0.039247   |   0.0 |  0.13
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.21884    | 0.21884    | 0.21884    |   0.0 |  0.71
Other   |            | 0.0109     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57963 ave 57963 max 57963 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115926 ave 115926 max 115926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115926
Ave neighs/atom = 57.963
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 = 333.498169014381, Press = -1.99890425284423
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16014.624   -16014.624   -16100.392   -16100.392     331.9298     331.9298    36299.692    36299.692    1945.4042    1945.4042 
   18000    -16009.33    -16009.33   -16098.863   -16098.863    346.50307    346.50307    36403.036    36403.036   -3069.7807   -3069.7807 
Loop time of 31.1335 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.775 ns/day, 8.648 hours/ns, 32.120 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.797     | 30.797     | 30.797     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039329   | 0.039329   | 0.039329   |   0.0 |  0.13
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.2461     | 0.2461     | 0.2461     |   0.0 |  0.79
Other   |            | 0.0513     |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57978 ave 57978 max 57978 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115956 ave 115956 max 115956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115956
Ave neighs/atom = 57.978
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 = 333.543999262295, Press = 3.76542704037307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -16009.33    -16009.33   -16098.863   -16098.863    346.50307    346.50307    36403.036    36403.036   -3069.7807   -3069.7807 
   19000   -16008.303   -16008.303   -16095.576   -16095.576    337.75365    337.75365    36332.884    36332.884    1081.9137    1081.9137 
Loop time of 29.5469 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.924 ns/day, 8.207 hours/ns, 33.844 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.137     | 29.137     | 29.137     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099054   | 0.099054   | 0.099054   |   0.0 |  0.34
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.25954    | 0.25954    | 0.25954    |   0.0 |  0.88
Other   |            | 0.05089    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57958 ave 57958 max 57958 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115916 ave 115916 max 115916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115916
Ave neighs/atom = 57.958
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 = 333.49418787465, Press = 1.36935200884351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16008.303   -16008.303   -16095.576   -16095.576    337.75365    337.75365    36332.884    36332.884    1081.9137    1081.9137 
   20000   -16017.473   -16017.473   -16101.515   -16101.515    325.25282    325.25282     36337.12     36337.12   -222.81078   -222.81078 
Loop time of 28.8259 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.997 ns/day, 8.007 hours/ns, 34.691 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.426     | 28.426     | 28.426     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039158   | 0.039158   | 0.039158   |   0.0 |  0.14
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.34989    | 0.34989    | 0.34989    |   0.0 |  1.21
Other   |            | 0.01101    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57964 ave 57964 max 57964 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115928 ave 115928 max 115928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115928
Ave neighs/atom = 57.964
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 = 333.523611071182, Press = 2.85065162855492
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16017.473   -16017.473   -16101.515   -16101.515    325.25282    325.25282     36337.12     36337.12   -222.81078   -222.81078 
   21000   -16011.285   -16011.285   -16097.662   -16097.662    334.28766    334.28766    36356.836    36356.836   -449.08385   -449.08385 
Loop time of 28.3623 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.046 ns/day, 7.878 hours/ns, 35.258 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.083     | 28.083     | 28.083     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11931    | 0.11931    | 0.11931    |   0.0 |  0.42
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1289     | 0.1289     | 0.1289     |   0.0 |  0.45
Other   |            | 0.03094    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57967 ave 57967 max 57967 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115934 ave 115934 max 115934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115934
Ave neighs/atom = 57.967
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 = 333.331967085532, Press = 0.816036083684368
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16011.285   -16011.285   -16097.662   -16097.662    334.28766    334.28766    36356.836    36356.836   -449.08385   -449.08385 
   22000   -16011.049   -16011.049   -16096.374   -16096.374    330.21806    330.21806    36362.061    36362.061   -504.16472   -504.16472 
Loop time of 24.4182 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.538 ns/day, 6.783 hours/ns, 40.953 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.14      | 24.14      | 24.14      |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03904    | 0.03904    | 0.03904    |   0.0 |  0.16
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22646    | 0.22646    | 0.22646    |   0.0 |  0.93
Other   |            | 0.01232    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57980 ave 57980 max 57980 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115960 ave 115960 max 115960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115960
Ave neighs/atom = 57.98
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 = 333.349651132021, Press = -0.284753381398316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16011.049   -16011.049   -16096.374   -16096.374    330.21806    330.21806    36362.061    36362.061   -504.16472   -504.16472 
   23000   -16014.974   -16014.974   -16099.593   -16099.593     327.4806     327.4806    36248.283    36248.283    4831.9565    4831.9565 
Loop time of 24.8083 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.483 ns/day, 6.891 hours/ns, 40.309 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.567     | 24.567     | 24.567     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038755   | 0.038755   | 0.038755   |   0.0 |  0.16
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.17159    | 0.17159    | 0.17159    |   0.0 |  0.69
Other   |            | 0.03098    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57957 ave 57957 max 57957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115914 ave 115914 max 115914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115914
Ave neighs/atom = 57.957
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 = 333.284150206456, Press = 2.45118227586118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16014.974   -16014.974   -16099.593   -16099.593     327.4806     327.4806    36248.283    36248.283    4831.9565    4831.9565 
   24000   -16011.339   -16011.339   -16095.982   -16095.982    327.57936    327.57936    36384.677    36384.677   -1738.6805   -1738.6805 
Loop time of 23.5396 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.670 ns/day, 6.539 hours/ns, 42.482 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.257     | 23.257     | 23.257     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03863    | 0.03863    | 0.03863    |   0.0 |  0.16
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.21267    | 0.21267    | 0.21267    |   0.0 |  0.90
Other   |            | 0.03102    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57981 ave 57981 max 57981 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115962 ave 115962 max 115962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115962
Ave neighs/atom = 57.981
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 = 333.152749917556, Press = 0.239998465041158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16011.339   -16011.339   -16095.982   -16095.982    327.57936    327.57936    36384.677    36384.677   -1738.6805   -1738.6805 
   25000   -16013.806   -16013.806   -16099.743   -16099.743    332.58559    332.58559    36344.868    36344.868   -57.953816   -57.953816 
Loop time of 25.9617 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.328 ns/day, 7.212 hours/ns, 38.518 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.68      | 25.68      | 25.68      |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018896   | 0.018896   | 0.018896   |   0.0 |  0.07
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.23213    | 0.23213    | 0.23213    |   0.0 |  0.89
Other   |            | 0.03114    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57957 ave 57957 max 57957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  115914 ave 115914 max 115914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115914
Ave neighs/atom = 57.957
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
36347.1427883035

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0