# 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 4.075408697128296*${_u_distance}
variable latticeconst_converted equal 4.075408697128296*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0754086971283
Lattice spacing in x,y,z = 4.07541 4.07541 4.07541
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.7541 40.7541 40.7541)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000762939 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

kim_interactions Ag
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ag__MO_861893969202_004
pair_coeff * * Ag 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67688.2839308043    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67688.2839308043/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67688.2839308043/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67688.2839308043/(1*1*${_u_distance})
variable      V0_metal equal 67688.2839308043/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67688.2839308043*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67688.2839308043 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 = 10.667
  ghost atom cutoff = 10.667
  binsize = 5.33348, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.667
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11738.331   -11738.331   -11900.202   -11900.202       313.15       313.15    67688.284    67688.284    2554.3036    2554.3036 
    1000   -11562.758   -11562.758   -11731.164   -11731.164    325.79389    325.79389    68627.683    68627.683   -867.40681   -867.40681 
Loop time of 51.306 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.684 ns/day, 14.252 hours/ns, 19.491 timesteps/s
61.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.736     | 50.736     | 50.736     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12657    | 0.12657    | 0.12657    |   0.0 |  0.25
Output  | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 |   0.0 |  0.00
Modify  | 0.35689    | 0.35689    | 0.35689    |   0.0 |  0.70
Other   |            | 0.08655    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.28e+06 ave 1.28e+06 max 1.28e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1280000
Ave neighs/atom = 320
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) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11562.758   -11562.758   -11731.164   -11731.164    325.79389    325.79389    68627.683    68627.683   -867.40681   -867.40681 
    2000   -11578.037   -11578.037   -11742.551   -11742.551    318.26416    318.26416    68548.674    68548.674   -405.89915   -405.89915 
Loop time of 50.6904 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.704 ns/day, 14.081 hours/ns, 19.728 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.125     | 50.125     | 50.125     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15179    | 0.15179    | 0.15179    |   0.0 |  0.30
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.37849    | 0.37849    | 0.37849    |   0.0 |  0.75
Other   |            | 0.03554    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27579e+06 ave 1.27579e+06 max 1.27579e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275794
Ave neighs/atom = 318.949
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) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11578.037   -11578.037   -11742.551   -11742.551    318.26416    318.26416    68548.674    68548.674   -405.89915   -405.89915 
    3000   -11570.732   -11570.732   -11734.858   -11734.858    317.51283    317.51283    68532.767    68532.767    264.78499    264.78499 
Loop time of 39.3108 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.198 ns/day, 10.920 hours/ns, 25.438 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.87      | 38.87      | 38.87      |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11816    | 0.11816    | 0.11816    |   0.0 |  0.30
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.29406    | 0.29406    | 0.29406    |   0.0 |  0.75
Other   |            | 0.02888    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27691e+06 ave 1.27691e+06 max 1.27691e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1276906
Ave neighs/atom = 319.226
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) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11570.732   -11570.732   -11734.858   -11734.858    317.51283    317.51283    68532.767    68532.767    264.78499    264.78499 
    4000   -11572.978   -11572.978    -11732.44    -11732.44    308.49097    308.49097    68606.578    68606.578   -798.91606   -798.91606 
Loop time of 45.8717 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.884 ns/day, 12.742 hours/ns, 21.800 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.343     | 45.343     | 45.343     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17511    | 0.17511    | 0.17511    |   0.0 |  0.38
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.30373    | 0.30373    | 0.30373    |   0.0 |  0.66
Other   |            | 0.04972    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27595e+06 ave 1.27595e+06 max 1.27595e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275948
Ave neighs/atom = 318.987
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) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11572.978   -11572.978    -11732.44    -11732.44    308.49097    308.49097    68606.578    68606.578   -798.91606   -798.91606 
    5000   -11575.098   -11575.098   -11736.063   -11736.063    311.39607    311.39607    68505.322    68505.322    529.88636    529.88636 
Loop time of 46.6853 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.851 ns/day, 12.968 hours/ns, 21.420 timesteps/s
68.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.164     | 46.164     | 46.164     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12018    | 0.12018    | 0.12018    |   0.0 |  0.26
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.3711     | 0.3711     | 0.3711     |   0.0 |  0.79
Other   |            | 0.02965    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27555e+06 ave 1.27555e+06 max 1.27555e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275554
Ave neighs/atom = 318.889
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 = 313.498378767825, Press = -565.985380239141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11575.098   -11575.098   -11736.063   -11736.063    311.39607    311.39607    68505.322    68505.322    529.88636    529.88636 
    6000    -11572.47    -11572.47   -11734.924   -11734.924      314.279      314.279    68537.639    68537.639    176.21269    176.21269 
Loop time of 48.8695 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.768 ns/day, 13.575 hours/ns, 20.463 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.308     | 48.308     | 48.308     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13554    | 0.13554    | 0.13554    |   0.0 |  0.28
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.3786     | 0.3786     | 0.3786     |   0.0 |  0.77
Other   |            | 0.04745    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.2762e+06 ave 1.2762e+06 max 1.2762e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1276200
Ave neighs/atom = 319.05
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 = 312.49306634725, Press = 3.52265999165139
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -11572.47    -11572.47   -11734.924   -11734.924      314.279      314.279    68537.639    68537.639    176.21269    176.21269 
    7000   -11573.437   -11573.437   -11734.542   -11734.542    311.66907    311.66907    68575.902    68575.902   -384.53875   -384.53875 
Loop time of 41.5875 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.078 ns/day, 11.552 hours/ns, 24.046 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.102     | 41.102     | 41.102     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14875    | 0.14875    | 0.14875    |   0.0 |  0.36
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.28049    | 0.28049    | 0.28049    |   0.0 |  0.67
Other   |            | 0.05581    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27655e+06 ave 1.27655e+06 max 1.27655e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1276548
Ave neighs/atom = 319.137
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 = 313.036226695222, Press = -26.235714587668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11573.437   -11573.437   -11734.542   -11734.542    311.66907    311.66907    68575.902    68575.902   -384.53875   -384.53875 
    8000   -11571.624   -11571.624   -11734.873   -11734.873    315.81761    315.81761    68512.252    68512.252    539.08199    539.08199 
Loop time of 38.2364 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.260 ns/day, 10.621 hours/ns, 26.153 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.836     | 37.836     | 37.836     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10562    | 0.10562    | 0.10562    |   0.0 |  0.28
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.26536    | 0.26536    | 0.26536    |   0.0 |  0.69
Other   |            | 0.02932    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27599e+06 ave 1.27599e+06 max 1.27599e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275990
Ave neighs/atom = 318.998
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 = 312.69492868147, Press = -0.814093744714452
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11571.624   -11571.624   -11734.873   -11734.873    315.81761    315.81761    68512.252    68512.252    539.08199    539.08199 
    9000   -11575.623   -11575.623   -11733.212   -11733.212    304.86646    304.86646    68571.358    68571.358   -310.92587   -310.92587 
Loop time of 39.0809 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.211 ns/day, 10.856 hours/ns, 25.588 timesteps/s
80.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.616     | 38.616     | 38.616     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1226     | 0.1226     | 0.1226     |   0.0 |  0.31
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.29983    | 0.29983    | 0.29983    |   0.0 |  0.77
Other   |            | 0.04258    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27626e+06 ave 1.27626e+06 max 1.27626e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1276262
Ave neighs/atom = 319.065
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 = 312.789652380434, Press = -11.8152712484322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11575.623   -11575.623   -11733.212   -11733.212    304.86646    304.86646    68571.358    68571.358   -310.92587   -310.92587 
   10000   -11570.146   -11570.146   -11734.305   -11734.305     317.5764     317.5764    68496.437    68496.437    826.39935    826.39935 
Loop time of 48.3481 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.787 ns/day, 13.430 hours/ns, 20.683 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.787     | 47.787     | 47.787     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093888   | 0.093888   | 0.093888   |   0.0 |  0.19
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.40641    | 0.40641    | 0.40641    |   0.0 |  0.84
Other   |            | 0.06059    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.2761e+06 ave 1.2761e+06 max 1.2761e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1276102
Ave neighs/atom = 319.026
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 = 313.260533757374, Press = -3.18124917282892
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11570.146   -11570.146   -11734.305   -11734.305     317.5764     317.5764    68496.437    68496.437    826.39935    826.39935 
   11000   -11575.736   -11575.736   -11735.199   -11735.199    308.49142    308.49142    68647.967    68647.967   -1501.8498   -1501.8498 
Loop time of 43.6693 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.979 ns/day, 12.130 hours/ns, 22.899 timesteps/s
72.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.2       | 43.2       | 43.2       |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094049   | 0.094049   | 0.094049   |   0.0 |  0.22
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.34532    | 0.34532    | 0.34532    |   0.0 |  0.79
Other   |            | 0.02975    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27649e+06 ave 1.27649e+06 max 1.27649e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1276492
Ave neighs/atom = 319.123
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 = 313.270856925348, Press = -6.60971692972429
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11575.736   -11575.736   -11735.199   -11735.199    308.49142    308.49142    68647.967    68647.967   -1501.8498   -1501.8498 
   12000    -11574.32    -11574.32   -11734.734   -11734.734    310.33075    310.33075    68438.991    68438.991    1607.1362    1607.1362 
Loop time of 45.8093 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.886 ns/day, 12.725 hours/ns, 21.830 timesteps/s
69.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.382     | 45.382     | 45.382     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16186    | 0.16186    | 0.16186    |   0.0 |  0.35
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.2353     | 0.2353     | 0.2353     |   0.0 |  0.51
Other   |            | 0.02966    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27554e+06 ave 1.27554e+06 max 1.27554e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275542
Ave neighs/atom = 318.885
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 = 313.271765069898, Press = -5.77312589366197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -11574.32    -11574.32   -11734.734   -11734.734    310.33075    310.33075    68438.991    68438.991    1607.1362    1607.1362 
   13000   -11576.922   -11576.922   -11736.282   -11736.282    308.29249    308.29249    68575.753    68575.753    -505.5246    -505.5246 
Loop time of 41.7788 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.068 ns/day, 11.605 hours/ns, 23.936 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.346     | 41.346     | 41.346     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11265    | 0.11265    | 0.11265    |   0.0 |  0.27
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.2904     | 0.2904     | 0.2904     |   0.0 |  0.70
Other   |            | 0.02985    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27656e+06 ave 1.27656e+06 max 1.27656e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1276564
Ave neighs/atom = 319.141
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 = 313.383407591327, Press = -1.57590028552131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11576.922   -11576.922   -11736.282   -11736.282    308.29249    308.29249    68575.753    68575.753    -505.5246    -505.5246 
   14000   -11575.611   -11575.611   -11735.569   -11735.569    309.44856    309.44856      68544.3      68544.3   -26.692865   -26.692865 
Loop time of 45.1685 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.913 ns/day, 12.547 hours/ns, 22.139 timesteps/s
70.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.635     | 44.635     | 44.635     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15628    | 0.15628    | 0.15628    |   0.0 |  0.35
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.33449    | 0.33449    | 0.33449    |   0.0 |  0.74
Other   |            | 0.04281    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27649e+06 ave 1.27649e+06 max 1.27649e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1276490
Ave neighs/atom = 319.123
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 = 313.453235194206, Press = -3.18217870459803
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11575.611   -11575.611   -11735.569   -11735.569    309.44856    309.44856      68544.3      68544.3   -26.692865   -26.692865 
   15000   -11574.866   -11574.866   -11732.347   -11732.347    304.65819    304.65819    68504.495    68504.495    694.44664    694.44664 
Loop time of 41.0076 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.107 ns/day, 11.391 hours/ns, 24.386 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.531     | 40.531     | 40.531     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1195     | 0.1195     | 0.1195     |   0.0 |  0.29
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.31454    | 0.31454    | 0.31454    |   0.0 |  0.77
Other   |            | 0.04242    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27617e+06 ave 1.27617e+06 max 1.27617e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1276174
Ave neighs/atom = 319.043
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 = 313.476101976203, Press = -2.06319322884496
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11574.866   -11574.866   -11732.347   -11732.347    304.65819    304.65819    68504.495    68504.495    694.44664    694.44664 
   16000    -11572.52    -11572.52   -11731.335   -11731.335    307.23891    307.23891    68619.251    68619.251   -883.28522   -883.28522 
Loop time of 43.5852 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.982 ns/day, 12.107 hours/ns, 22.944 timesteps/s
72.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.088     | 43.088     | 43.088     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092641   | 0.092641   | 0.092641   |   0.0 |  0.21
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.3486     | 0.3486     | 0.3486     |   0.0 |  0.80
Other   |            | 0.0556     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27626e+06 ave 1.27626e+06 max 1.27626e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1276262
Ave neighs/atom = 319.065
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 = 313.398905753586, Press = -1.84083502128958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -11572.52    -11572.52   -11731.335   -11731.335    307.23891    307.23891    68619.251    68619.251   -883.28522   -883.28522 
   17000   -11578.553   -11578.553   -11739.083   -11739.083    310.55508    310.55508    68444.844    68444.844    1202.5938    1202.5938 
Loop time of 47.9758 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.801 ns/day, 13.327 hours/ns, 20.844 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.471     | 47.471     | 47.471     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16908    | 0.16908    | 0.16908    |   0.0 |  0.35
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.30562    | 0.30562    | 0.30562    |   0.0 |  0.64
Other   |            | 0.02975    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27575e+06 ave 1.27575e+06 max 1.27575e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275750
Ave neighs/atom = 318.938
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 = 313.350187305489, Press = -4.32549723986577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11578.553   -11578.553   -11739.083   -11739.083    310.55508    310.55508    68444.844    68444.844    1202.5938    1202.5938 
   18000   -11573.821   -11573.821   -11735.784   -11735.784    313.32955    313.32955    68611.363    68611.363   -968.84819   -968.84819 
Loop time of 43.3444 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.993 ns/day, 12.040 hours/ns, 23.071 timesteps/s
73.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.905     | 42.905     | 42.905     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13223    | 0.13223    | 0.13223    |   0.0 |  0.31
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.26391    | 0.26391    | 0.26391    |   0.0 |  0.61
Other   |            | 0.04271    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27673e+06 ave 1.27673e+06 max 1.27673e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1276730
Ave neighs/atom = 319.183
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 = 313.254995500671, Press = 0.460192350924239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11573.821   -11573.821   -11735.784   -11735.784    313.32955    313.32955    68611.363    68611.363   -968.84819   -968.84819 
   19000   -11575.144   -11575.144   -11737.133   -11737.133    313.37755    313.37755    68527.679    68527.679    175.43318    175.43318 
Loop time of 44.6466 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.935 ns/day, 12.402 hours/ns, 22.398 timesteps/s
69.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.151     | 44.151     | 44.151     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13417    | 0.13417    | 0.13417    |   0.0 |  0.30
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.31909    | 0.31909    | 0.31909    |   0.0 |  0.71
Other   |            | 0.04208    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27575e+06 ave 1.27575e+06 max 1.27575e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275750
Ave neighs/atom = 318.938
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 = 313.294386490272, Press = -4.28175451786906
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11575.144   -11575.144   -11737.133   -11737.133    313.37755    313.37755    68527.679    68527.679    175.43318    175.43318 
   20000   -11571.212   -11571.212    -11734.09    -11734.09    315.10015    315.10015    68534.235    68534.235    259.99988    259.99988 
Loop time of 40.5658 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.130 ns/day, 11.268 hours/ns, 24.651 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.057     | 40.057     | 40.057     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13314    | 0.13314    | 0.13314    |   0.0 |  0.33
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.33315    | 0.33315    | 0.33315    |   0.0 |  0.82
Other   |            | 0.04255    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27646e+06 ave 1.27646e+06 max 1.27646e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1276456
Ave neighs/atom = 319.114
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 = 313.211921520255, Press = -0.658905586676136
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11571.212   -11571.212    -11734.09    -11734.09    315.10015    315.10015    68534.235    68534.235    259.99988    259.99988 
   21000   -11572.814   -11572.814   -11732.053   -11732.053    308.05926    308.05926    68570.023    68570.023   -180.96026   -180.96026 
Loop time of 50.7101 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.704 ns/day, 14.086 hours/ns, 19.720 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.17      | 50.17      | 50.17      |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17886    | 0.17886    | 0.17886    |   0.0 |  0.35
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.33197    | 0.33197    | 0.33197    |   0.0 |  0.65
Other   |            | 0.02924    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27604e+06 ave 1.27604e+06 max 1.27604e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1276036
Ave neighs/atom = 319.009
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 = 313.191320526165, Press = -2.32910900593557
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11572.814   -11572.814   -11732.053   -11732.053    308.05926    308.05926    68570.023    68570.023   -180.96026   -180.96026 
   22000   -11577.633   -11577.633    -11738.13    -11738.13    310.49382    310.49382    68507.775    68507.775    382.76931    382.76931 
Loop time of 41.5864 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.078 ns/day, 11.552 hours/ns, 24.046 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.105     | 41.105     | 41.105     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12893    | 0.12893    | 0.12893    |   0.0 |  0.31
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.29644    | 0.29644    | 0.29644    |   0.0 |  0.71
Other   |            | 0.05635    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27584e+06 ave 1.27584e+06 max 1.27584e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275836
Ave neighs/atom = 318.959
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 = 313.088532796704, Press = -1.18114752806652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11577.633   -11577.633    -11738.13    -11738.13    310.49382    310.49382    68507.775    68507.775    382.76931    382.76931 
   23000   -11572.623   -11572.623   -11736.599   -11736.599    317.22192    317.22192    68612.048    68612.048   -977.06306   -977.06306 
Loop time of 49.0776 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.760 ns/day, 13.633 hours/ns, 20.376 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.517     | 48.517     | 48.517     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15681    | 0.15681    | 0.15681    |   0.0 |  0.32
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.37387    | 0.37387    | 0.37387    |   0.0 |  0.76
Other   |            | 0.02962    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27646e+06 ave 1.27646e+06 max 1.27646e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1276460
Ave neighs/atom = 319.115
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 = 313.06161130173, Press = -1.51241210539717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11572.623   -11572.623   -11736.599   -11736.599    317.22192    317.22192    68612.048    68612.048   -977.06306   -977.06306 
   24000   -11568.183   -11568.183   -11732.099   -11732.099    317.10698    317.10698    68506.393    68506.393    801.10634    801.10634 
Loop time of 39.1634 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.206 ns/day, 10.879 hours/ns, 25.534 timesteps/s
80.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.729     | 38.729     | 38.729     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11106    | 0.11106    | 0.11106    |   0.0 |  0.28
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.29326    | 0.29326    | 0.29326    |   0.0 |  0.75
Other   |            | 0.02956    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27561e+06 ave 1.27561e+06 max 1.27561e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1275610
Ave neighs/atom = 318.902
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 = 313.025891952213, Press = -2.44307202512287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11568.183   -11568.183   -11732.099   -11732.099    317.10698    317.10698    68506.393    68506.393    801.10634    801.10634 
   25000   -11576.396   -11576.396   -11736.807   -11736.807    310.32604    310.32604     68612.31     68612.31    -1062.687    -1062.687 
Loop time of 42.0974 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.052 ns/day, 11.694 hours/ns, 23.754 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.605     | 41.605     | 41.605     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13661    | 0.13661    | 0.13661    |   0.0 |  0.32
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.31309    | 0.31309    | 0.31309    |   0.0 |  0.74
Other   |            | 0.04222    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27612e+06 ave 1.27612e+06 max 1.27612e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1276116
Ave neighs/atom = 319.029
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
68545.9094644544

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0