# 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 2.999911978840828*${_u_distance}
variable latticeconst_converted equal 2.999911978840828*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.99991197884083
Lattice spacing in x,y,z = 2.99991 2.99991 2.99991
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (29.9991 29.9991 29.9991)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000283957 secs

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_971529344487_000-files/b'library.VNiTi_maisel.meam' V Ni Ti ./SM_971529344487_000-files/b'VNiTi_maisel.meam' V
mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 26997.6234984313    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 26997.6234984313/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 26997.6234984313/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 26997.6234984313/(1*1*${_u_distance})
variable      V0_metal equal 26997.6234984313/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 26997.6234984313*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 26997.6234984313 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 10 10 10
  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) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10519.085   -10519.085       -10600       -10600       313.15       313.15    26997.623    26997.623    3201.3103    3201.3103 
    1000   -12496.693   -12496.693   -12571.849   -12571.849     290.8617     290.8617    28405.404    28405.404   -340.74998   -340.74998 
Loop time of 43.5398 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.984 ns/day, 12.094 hours/ns, 22.967 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.23      | 43.23      | 43.23      |   0.0 | 99.29
Neigh   | 0.12599    | 0.12599    | 0.12599    |   0.0 |  0.29
Comm    | 0.021759   | 0.021759   | 0.021759   |   0.0 |  0.05
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.15115    | 0.15115    | 0.15115    |   0.0 |  0.35
Other   |            | 0.01107    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3252 ave 3252 max 3252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60523 ave 60523 max 60523 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121046 ave 121046 max 121046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121046
Ave neighs/atom = 60.523
Neighbor list builds = 5
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) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12496.693   -12496.693   -12571.849   -12571.849     290.8617     290.8617    28405.404    28405.404   -340.74998   -340.74998 
    2000   -12502.144   -12502.144   -12582.141   -12582.141    309.59692    309.59692    28403.791    28403.791   -54.319146   -54.319146 
Loop time of 48.1539 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.794 ns/day, 13.376 hours/ns, 20.767 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.853     | 47.853     | 47.853     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080741   | 0.080741   | 0.080741   |   0.0 |  0.17
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20932    | 0.20932    | 0.20932    |   0.0 |  0.43
Other   |            | 0.01129    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3289 ave 3289 max 3289 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60446 ave 60446 max 60446 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  120892 ave 120892 max 120892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120892
Ave neighs/atom = 60.446
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) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12502.144   -12502.144   -12582.141   -12582.141    309.59692    309.59692    28403.791    28403.791   -54.319146   -54.319146 
    3000   -12500.286   -12500.286   -12583.293   -12583.293    321.24536    321.24536     28391.37     28391.37    1344.7232    1344.7232 
Loop time of 47.3274 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.826 ns/day, 13.146 hours/ns, 21.129 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.086     | 47.086     | 47.086     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040768   | 0.040768   | 0.040768   |   0.0 |  0.09
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.18921    | 0.18921    | 0.18921    |   0.0 |  0.40
Other   |            | 0.01123    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3276 ave 3276 max 3276 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60513 ave 60513 max 60513 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121026 ave 121026 max 121026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121026
Ave neighs/atom = 60.513
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) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12500.286   -12500.286   -12583.293   -12583.293    321.24536    321.24536     28391.37     28391.37    1344.7232    1344.7232 
    4000   -12517.386   -12517.386   -12597.072   -12597.072    308.39248    308.39248    28410.577    28410.577   -626.37455   -626.37455 
Loop time of 44.2809 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.951 ns/day, 12.300 hours/ns, 22.583 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.957     | 43.957     | 43.957     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06095    | 0.06095    | 0.06095    |   0.0 |  0.14
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.23179    | 0.23179    | 0.23179    |   0.0 |  0.52
Other   |            | 0.03147    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3280 ave 3280 max 3280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60522 ave 60522 max 60522 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121044 ave 121044 max 121044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121044
Ave neighs/atom = 60.522
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) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12517.386   -12517.386   -12597.072   -12597.072    308.39248    308.39248    28410.577    28410.577   -626.37455   -626.37455 
    5000    -12510.64    -12510.64   -12593.863   -12593.863    322.08015    322.08015    28412.645    28412.645   -64.251143   -64.251143 
Loop time of 45.5412 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.897 ns/day, 12.650 hours/ns, 21.958 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.298     | 45.298     | 45.298     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020752   | 0.020752   | 0.020752   |   0.0 |  0.05
Output  | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 |   0.0 |  0.00
Modify  | 0.19096    | 0.19096    | 0.19096    |   0.0 |  0.42
Other   |            | 0.03132    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3288 ave 3288 max 3288 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60511 ave 60511 max 60511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121022 ave 121022 max 121022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121022
Ave neighs/atom = 60.511
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 = 322.026402603979, Press = -240.356843667713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -12510.64    -12510.64   -12593.863   -12593.863    322.08015    322.08015    28412.645    28412.645   -64.251143   -64.251143 
    6000   -12520.119   -12520.119   -12599.913   -12599.913    308.81183    308.81183    28416.049    28416.049   -51.798964   -51.798964 
Loop time of 44.9034 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.924 ns/day, 12.473 hours/ns, 22.270 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.443     | 44.443     | 44.443     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060738   | 0.060738   | 0.060738   |   0.0 |  0.14
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.36432    | 0.36432    | 0.36432    |   0.0 |  0.81
Other   |            | 0.03491    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3283 ave 3283 max 3283 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60580 ave 60580 max 60580 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121160 ave 121160 max 121160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121160
Ave neighs/atom = 60.58
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 = 313.012239270584, Press = 2.95880032744608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12520.119   -12520.119   -12599.913   -12599.913    308.81183    308.81183    28416.049    28416.049   -51.798964   -51.798964 
    7000   -12520.416   -12520.416   -12599.187   -12599.187    304.85127    304.85127    28418.645    28418.645   -227.86417   -227.86417 
Loop time of 47.0319 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.837 ns/day, 13.064 hours/ns, 21.262 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.702     | 46.702     | 46.702     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024817   | 0.024817   | 0.024817   |   0.0 |  0.05
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.27358    | 0.27358    | 0.27358    |   0.0 |  0.58
Other   |            | 0.03141    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3275 ave 3275 max 3275 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60572 ave 60572 max 60572 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121144 ave 121144 max 121144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121144
Ave neighs/atom = 60.572
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 = 313.692265186506, Press = -32.7316216534787
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12520.416   -12520.416   -12599.187   -12599.187    304.85127    304.85127    28418.645    28418.645   -227.86417   -227.86417 
    8000   -12518.803   -12518.803   -12599.998   -12599.998     314.2334     314.2334    28451.573    28451.573   -2432.4921   -2432.4921 
Loop time of 44.7648 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.930 ns/day, 12.435 hours/ns, 22.339 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.459     | 44.459     | 44.459     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020573   | 0.020573   | 0.020573   |   0.0 |  0.05
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.25374    | 0.25374    | 0.25374    |   0.0 |  0.57
Other   |            | 0.03103    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3278 ave 3278 max 3278 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60565 ave 60565 max 60565 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121130 ave 121130 max 121130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121130
Ave neighs/atom = 60.565
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 = 313.107835443341, Press = -9.81354286964145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12518.803   -12518.803   -12599.998   -12599.998     314.2334     314.2334    28451.573    28451.573   -2432.4921   -2432.4921 
    9000   -12524.705   -12524.705   -12605.896   -12605.896    314.21612    314.21612    28432.627    28432.627    -962.3577    -962.3577 
Loop time of 41.6163 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.076 ns/day, 11.560 hours/ns, 24.029 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.3       | 41.3       | 41.3       |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060479   | 0.060479   | 0.060479   |   0.0 |  0.15
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.22425    | 0.22425    | 0.22425    |   0.0 |  0.54
Other   |            | 0.03129    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3255 ave 3255 max 3255 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60509 ave 60509 max 60509 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121018 ave 121018 max 121018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121018
Ave neighs/atom = 60.509
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 = 313.414625401075, Press = 6.88879200013471
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12524.705   -12524.705   -12605.896   -12605.896    314.21612    314.21612    28432.627    28432.627    -962.3577    -962.3577 
   10000   -12521.624   -12521.624   -12605.246   -12605.246     323.6269     323.6269     28372.02     28372.02    2568.9278    2568.9278 
Loop time of 42.6162 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.027 ns/day, 11.838 hours/ns, 23.465 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.27      | 42.27      | 42.27      |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10027    | 0.10027    | 0.10027    |   0.0 |  0.24
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23416    | 0.23416    | 0.23416    |   0.0 |  0.55
Other   |            | 0.01127    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3273 ave 3273 max 3273 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60551 ave 60551 max 60551 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121102 ave 121102 max 121102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121102
Ave neighs/atom = 60.551
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 = 313.201847790164, Press = -0.973795179117631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12521.624   -12521.624   -12605.246   -12605.246     323.6269     323.6269     28372.02     28372.02    2568.9278    2568.9278 
   11000   -12528.277   -12528.277   -12607.858   -12607.858    307.98655    307.98655    28390.782    28390.782    1571.0714    1571.0714 
Loop time of 41.4585 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.084 ns/day, 11.516 hours/ns, 24.120 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.173     | 41.173     | 41.173     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060561   | 0.060561   | 0.060561   |   0.0 |  0.15
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.19379    | 0.19379    | 0.19379    |   0.0 |  0.47
Other   |            | 0.03152    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3267 ave 3267 max 3267 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60620 ave 60620 max 60620 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121240 ave 121240 max 121240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121240
Ave neighs/atom = 60.62
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 = 313.22194987922, Press = -6.94469344248894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12528.277   -12528.277   -12607.858   -12607.858    307.98655    307.98655    28390.782    28390.782    1571.0714    1571.0714 
   12000   -12526.293   -12526.293   -12608.495   -12608.495      318.131      318.131    28416.947    28416.947   -85.228088   -85.228088 
Loop time of 40.801 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.118 ns/day, 11.334 hours/ns, 24.509 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.435     | 40.435     | 40.435     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020675   | 0.020675   | 0.020675   |   0.0 |  0.05
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25421    | 0.25421    | 0.25421    |   0.0 |  0.62
Other   |            | 0.09129    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3269 ave 3269 max 3269 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60592 ave 60592 max 60592 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121184 ave 121184 max 121184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121184
Ave neighs/atom = 60.592
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 = 313.282436198151, Press = -7.17757463248775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12526.293   -12526.293   -12608.495   -12608.495      318.131      318.131    28416.947    28416.947   -85.228088   -85.228088 
   13000   -12528.915   -12528.915    -12609.32    -12609.32    311.17441    311.17441    28419.466    28419.466   -336.36523   -336.36523 
Loop time of 38.411 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.249 ns/day, 10.670 hours/ns, 26.034 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.128     | 38.128     | 38.128     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040306   | 0.040306   | 0.040306   |   0.0 |  0.10
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21356    | 0.21356    | 0.21356    |   0.0 |  0.56
Other   |            | 0.0289     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3273 ave 3273 max 3273 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60587 ave 60587 max 60587 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121174 ave 121174 max 121174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121174
Ave neighs/atom = 60.587
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 = 313.176887583516, Press = -2.69916202226593
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12528.915   -12528.915    -12609.32    -12609.32    311.17441    311.17441    28419.466    28419.466   -336.36523   -336.36523 
   14000   -12531.868   -12531.868   -12609.752   -12609.752    301.41993    301.41993    28457.206    28457.206   -2788.8819   -2788.8819 
Loop time of 48.9618 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.765 ns/day, 13.600 hours/ns, 20.424 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.761     | 48.761     | 48.761     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041129   | 0.041129   | 0.041129   |   0.0 |  0.08
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14802    | 0.14802    | 0.14802    |   0.0 |  0.30
Other   |            | 0.01119    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3269 ave 3269 max 3269 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60587 ave 60587 max 60587 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121174 ave 121174 max 121174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121174
Ave neighs/atom = 60.587
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 = 313.22846769659, Press = -1.86894077308642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12531.868   -12531.868   -12609.752   -12609.752    301.41993    301.41993    28457.206    28457.206   -2788.8819   -2788.8819 
   15000   -12529.148   -12529.148   -12610.582   -12610.582    315.16035    315.16035    28385.049    28385.049    2077.9119    2077.9119 
Loop time of 48.4031 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.785 ns/day, 13.445 hours/ns, 20.660 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.872     | 47.872     | 47.872     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041147   | 0.041147   | 0.041147   |   0.0 |  0.09
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.43849    | 0.43849    | 0.43849    |   0.0 |  0.91
Other   |            | 0.05111    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3262 ave 3262 max 3262 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60550 ave 60550 max 60550 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121100 ave 121100 max 121100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121100
Ave neighs/atom = 60.55
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 = 313.1988557748, Press = -1.06180827859132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12529.148   -12529.148   -12610.582   -12610.582    315.16035    315.16035    28385.049    28385.049    2077.9119    2077.9119 
   16000   -12534.753   -12534.753   -12616.432   -12616.432    316.10667    316.10667     28386.65     28386.65     2238.509     2238.509 
Loop time of 47.5843 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.816 ns/day, 13.218 hours/ns, 21.015 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.304     | 47.304     | 47.304     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060866   | 0.060866   | 0.060866   |   0.0 |  0.13
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20826    | 0.20826    | 0.20826    |   0.0 |  0.44
Other   |            | 0.01091    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3262 ave 3262 max 3262 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60626 ave 60626 max 60626 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121252 ave 121252 max 121252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121252
Ave neighs/atom = 60.626
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 = 313.198881982326, Press = -6.56715094144789
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12534.753   -12534.753   -12616.432   -12616.432    316.10667    316.10667     28386.65     28386.65     2238.509     2238.509 
   17000   -12532.455   -12532.455   -12613.847   -12613.847    314.99259    314.99259    28454.645    28454.645   -2401.2584   -2401.2584 
Loop time of 43.6131 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.981 ns/day, 12.115 hours/ns, 22.929 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.451     | 43.451     | 43.451     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041013   | 0.041013   | 0.041013   |   0.0 |  0.09
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.1098     | 0.1098     | 0.1098     |   0.0 |  0.25
Other   |            | 0.01116    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3275 ave 3275 max 3275 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60627 ave 60627 max 60627 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121254 ave 121254 max 121254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121254
Ave neighs/atom = 60.627
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 = 313.222412913575, Press = -3.15661324751209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -12532.455   -12532.455   -12613.847   -12613.847    314.99259    314.99259    28454.645    28454.645   -2401.2584   -2401.2584 
   18000   -12534.591   -12534.591   -12615.183   -12615.183    311.89808    311.89808    28427.074    28427.074   -178.98615   -178.98615 
Loop time of 40.8347 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.116 ns/day, 11.343 hours/ns, 24.489 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.592     | 40.592     | 40.592     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040676   | 0.040676   | 0.040676   |   0.0 |  0.10
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.19118    | 0.19118    | 0.19118    |   0.0 |  0.47
Other   |            | 0.01103    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3273 ave 3273 max 3273 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60564 ave 60564 max 60564 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121128 ave 121128 max 121128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121128
Ave neighs/atom = 60.564
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 = 313.163535330842, Press = 1.9885287656195
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -12534.591   -12534.591   -12615.183   -12615.183    311.89808    311.89808    28427.074    28427.074   -178.98615   -178.98615 
   19000   -12537.489   -12537.489   -12616.466   -12616.466    305.64908    305.64908     28438.81     28438.81   -1282.4387   -1282.4387 
Loop time of 41.2424 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.095 ns/day, 11.456 hours/ns, 24.247 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    | 41.019     | 41.019     | 41.019     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040707   | 0.040707   | 0.040707   |   0.0 |  0.10
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.15014    | 0.15014    | 0.15014    |   0.0 |  0.36
Other   |            | 0.03203    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3269 ave 3269 max 3269 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60610 ave 60610 max 60610 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121220 ave 121220 max 121220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121220
Ave neighs/atom = 60.61
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 = 313.219647516046, Press = 0.774151512067265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -12537.489   -12537.489   -12616.466   -12616.466    305.64908    305.64908     28438.81     28438.81   -1282.4387   -1282.4387 
   20000   -12530.612   -12530.612   -12614.197   -12614.197    323.48252    323.48252    28420.751    28420.751   -97.802735   -97.802735 
Loop time of 39.7193 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.175 ns/day, 11.033 hours/ns, 25.177 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.347     | 39.347     | 39.347     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040925   | 0.040925   | 0.040925   |   0.0 |  0.10
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.32018    | 0.32018    | 0.32018    |   0.0 |  0.81
Other   |            | 0.01102    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3280 ave 3280 max 3280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60582 ave 60582 max 60582 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121164 ave 121164 max 121164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121164
Ave neighs/atom = 60.582
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 = 313.18049920072, Press = 5.598013683816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -12530.612   -12530.612   -12614.197   -12614.197    323.48252    323.48252    28420.751    28420.751   -97.802735   -97.802735 
   21000    -12537.81    -12537.81   -12615.338   -12615.338    300.04436    300.04436     28404.51     28404.51     1177.131     1177.131 
Loop time of 40.0504 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.157 ns/day, 11.125 hours/ns, 24.969 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.889     | 39.889     | 39.889     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060694   | 0.060694   | 0.060694   |   0.0 |  0.15
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.09011    | 0.09011    | 0.09011    |   0.0 |  0.22
Other   |            | 0.01103    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3254 ave 3254 max 3254 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60639 ave 60639 max 60639 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121278 ave 121278 max 121278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121278
Ave neighs/atom = 60.639
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 = 313.16831257976, Press = 0.789631473492112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -12537.81    -12537.81   -12615.338   -12615.338    300.04436    300.04436     28404.51     28404.51     1177.131     1177.131 
   22000   -12533.919   -12533.919   -12614.522   -12614.522    311.94215    311.94215    28403.007    28403.007    1129.5676    1129.5676 
Loop time of 38.8209 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.226 ns/day, 10.784 hours/ns, 25.759 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.538     | 38.538     | 38.538     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06093    | 0.06093    | 0.06093    |   0.0 |  0.16
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.21086    | 0.21086    | 0.21086    |   0.0 |  0.54
Other   |            | 0.01094    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3249 ave 3249 max 3249 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60585 ave 60585 max 60585 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121170 ave 121170 max 121170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121170
Ave neighs/atom = 60.585
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 = 313.204680001144, Press = -5.3869250796368
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -12533.919   -12533.919   -12614.522   -12614.522    311.94215    311.94215    28403.007    28403.007    1129.5676    1129.5676 
   23000   -12534.935   -12534.935   -12616.099   -12616.099    314.11059    314.11059    28447.582    28447.582   -1550.6814   -1550.6814 
Loop time of 39.2925 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.199 ns/day, 10.915 hours/ns, 25.450 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.031     | 39.031     | 39.031     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040831   | 0.040831   | 0.040831   |   0.0 |  0.10
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.20993    | 0.20993    | 0.20993    |   0.0 |  0.53
Other   |            | 0.01106    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3268 ave 3268 max 3268 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60634 ave 60634 max 60634 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121268 ave 121268 max 121268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121268
Ave neighs/atom = 60.634
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 = 313.149091260847, Press = -2.63074333023718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -12534.935   -12534.935   -12616.099   -12616.099    314.11059    314.11059    28447.582    28447.582   -1550.6814   -1550.6814 
   24000   -12538.013   -12538.013    -12619.08    -12619.08    313.73987    313.73987     28449.41     28449.41   -1591.7951   -1591.7951 
Loop time of 36.9408 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.339 ns/day, 10.261 hours/ns, 27.070 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.689     | 36.689     | 36.689     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080498   | 0.080498   | 0.080498   |   0.0 |  0.22
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.1601     | 0.1601     | 0.1601     |   0.0 |  0.43
Other   |            | 0.01092    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3278 ave 3278 max 3278 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60545 ave 60545 max 60545 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  121090 ave 121090 max 121090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121090
Ave neighs/atom = 60.545
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
28418.3375142858

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0