# 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 4.097743973135948*${_u_distance}
variable latticeconst_converted equal 4.097743973135948*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.09774397313595
Lattice spacing in x,y,z = 4.09774 4.09774 4.09774
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.9774 40.9774 40.9774)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0604491 secs

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

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ag__MO_137719994600_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Ag
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 68807.2911565472    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68807.2911565472/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68807.2911565472/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68807.2911565472/(1*1*${_u_distance})
variable      V0_metal equal 68807.2911565472/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68807.2911565472*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68807.2911565472 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 8.98338
  ghost atom cutoff = 8.98338
  binsize = 4.49169, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.98338
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11139.763   -11139.763   -11291.296   -11291.296       293.15       293.15    68807.291    68807.291    2352.2475    2352.2475 
    1000   -10975.139   -10975.139   -11133.105   -11133.105    305.59655    305.59655    69619.863    69619.863   -876.26576   -876.26576 
Loop time of 50.1685 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.722 ns/day, 13.936 hours/ns, 19.933 timesteps/s
21.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.388     | 49.388     | 49.388     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15309    | 0.15309    | 0.15309    |   0.0 |  0.31
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.56567    | 0.56567    | 0.56567    |   0.0 |  1.13
Other   |            | 0.06132    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10975.139   -10975.139   -11133.105   -11133.105    305.59655    305.59655    69619.863    69619.863   -876.26576   -876.26576 
    2000   -10990.095   -10990.095   -11138.343   -11138.343    286.79562    286.79562    69569.224    69569.224   -555.08733   -555.08733 
Loop time of 52.7364 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.638 ns/day, 14.649 hours/ns, 18.962 timesteps/s
20.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.639     | 51.639     | 51.639     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3611     | 0.3611     | 0.3611     |   0.0 |  0.68
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.5849     | 0.5849     | 0.5849     |   0.0 |  1.11
Other   |            | 0.1509     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704868 ave 704868 max 704868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704868
Ave neighs/atom = 176.217
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10990.095   -10990.095   -11138.343   -11138.343    286.79562    286.79562    69569.224    69569.224   -555.08733   -555.08733 
    3000   -10982.643   -10982.643   -11138.988   -11138.988    302.45974    302.45974    69551.596    69551.596   -208.80498   -208.80498 
Loop time of 52.7725 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.637 ns/day, 14.659 hours/ns, 18.949 timesteps/s
20.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.655     | 51.655     | 51.655     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1607     | 0.1607     | 0.1607     |   0.0 |  0.30
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.78484    | 0.78484    | 0.78484    |   0.0 |  1.49
Other   |            | 0.1719     |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704892 ave 704892 max 704892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704892
Ave neighs/atom = 176.223
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10982.643   -10982.643   -11138.988   -11138.988    302.45974    302.45974    69551.596    69551.596   -208.80498   -208.80498 
    4000   -10984.553   -10984.553   -11137.585   -11137.585    296.05008    296.05008    69517.581    69517.581    253.42113    253.42113 
Loop time of 51.3712 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.682 ns/day, 14.270 hours/ns, 19.466 timesteps/s
21.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.61      | 50.61      | 50.61      |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17111    | 0.17111    | 0.17111    |   0.0 |  0.33
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.49873    | 0.49873    | 0.49873    |   0.0 |  0.97
Other   |            | 0.09088    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704944 ave 704944 max 704944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704944
Ave neighs/atom = 176.236
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10984.553   -10984.553   -11137.585   -11137.585    296.05008    296.05008    69517.581    69517.581    253.42113    253.42113 
    5000   -10987.131   -10987.131   -11137.241   -11137.241    290.39862    290.39862    69566.247    69566.247   -498.04439   -498.04439 
Loop time of 53.0546 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.629 ns/day, 14.737 hours/ns, 18.849 timesteps/s
20.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.954     | 51.954     | 51.954     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15123    | 0.15123    | 0.15123    |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.85873    | 0.85873    | 0.85873    |   0.0 |  1.62
Other   |            | 0.09099    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705058 ave 705058 max 705058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705058
Ave neighs/atom = 176.264
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 = 293.562519292884, Press = -287.785405297958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10987.131   -10987.131   -11137.241   -11137.241    290.39862    290.39862    69566.247    69566.247   -498.04439   -498.04439 
    6000   -10983.853   -10983.853   -11137.723   -11137.723    297.67285    297.67285    69555.355    69555.355   -270.35461   -270.35461 
Loop time of 52.3152 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.652 ns/day, 14.532 hours/ns, 19.115 timesteps/s
21.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.222     | 51.222     | 51.222     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2413     | 0.2413     | 0.2413     |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.68092    | 0.68092    | 0.68092    |   0.0 |  1.30
Other   |            | 0.1708     |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704992 ave 704992 max 704992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704992
Ave neighs/atom = 176.248
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 = 292.56202851765, Press = 15.6241035530812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10983.853   -10983.853   -11137.723   -11137.723    297.67285    297.67285    69555.355    69555.355   -270.35461   -270.35461 
    7000   -10986.147   -10986.147   -11138.239   -11138.239    294.23086    294.23086    69427.958    69427.958    1490.8733    1490.8733 
Loop time of 51.1926 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.688 ns/day, 14.220 hours/ns, 19.534 timesteps/s
21.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.28      | 50.28      | 50.28      |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24108    | 0.24108    | 0.24108    |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.65083    | 0.65083    | 0.65083    |   0.0 |  1.27
Other   |            | 0.0209     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704838 ave 704838 max 704838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704838
Ave neighs/atom = 176.209
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 = 293.002448405001, Press = -7.95276537350867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10986.147   -10986.147   -11138.239   -11138.239    294.23086    294.23086    69427.958    69427.958    1490.8733    1490.8733 
    8000   -10987.673   -10987.673   -11136.762   -11136.762     288.4227     288.4227    69597.013    69597.013   -892.06819   -892.06819 
Loop time of 52.6624 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.641 ns/day, 14.628 hours/ns, 18.989 timesteps/s
21.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.43      | 51.43      | 51.43      |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12105    | 0.12105    | 0.12105    |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 1.0506     | 1.0506     | 1.0506     |   0.0 |  1.99
Other   |            | 0.0611     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705274 ave 705274 max 705274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705274
Ave neighs/atom = 176.319
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 = 293.08184414992, Press = -14.3658692317022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10987.673   -10987.673   -11136.762   -11136.762     288.4227     288.4227    69597.013    69597.013   -892.06819   -892.06819 
    9000   -10982.835   -10982.835   -11136.091   -11136.091    296.48452    296.48452    69569.452    69569.452   -430.45995   -430.45995 
Loop time of 52.6851 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.640 ns/day, 14.635 hours/ns, 18.981 timesteps/s
21.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.613     | 51.613     | 51.613     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20052    | 0.20052    | 0.20052    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.69024    | 0.69024    | 0.69024    |   0.0 |  1.31
Other   |            | 0.1811     |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704984 ave 704984 max 704984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704984
Ave neighs/atom = 176.246
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 = 293.005539129578, Press = 3.81183047068503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10982.835   -10982.835   -11136.091   -11136.091    296.48452    296.48452    69569.452    69569.452   -430.45995   -430.45995 
   10000   -10983.277   -10983.277   -11137.251   -11137.251    297.87337    297.87337    69517.201    69517.201     291.7981     291.7981 
Loop time of 51.5873 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.675 ns/day, 14.330 hours/ns, 19.385 timesteps/s
21.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.155     | 50.155     | 50.155     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.251      | 0.251      | 0.251      |   0.0 |  0.49
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.96998    | 0.96998    | 0.96998    |   0.0 |  1.88
Other   |            | 0.2109     |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704888 ave 704888 max 704888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704888
Ave neighs/atom = 176.222
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 = 293.43584154568, Press = -2.72937132051889
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10983.277   -10983.277   -11137.251   -11137.251    297.87337    297.87337    69517.201    69517.201     291.7981     291.7981 
   11000   -10986.827   -10986.827   -11135.763   -11135.763    288.12611    288.12611    69551.607    69551.607   -205.69897   -205.69897 
Loop time of 52.4253 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.648 ns/day, 14.563 hours/ns, 19.075 timesteps/s
21.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.071     | 51.071     | 51.071     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.38195    | 0.38195    | 0.38195    |   0.0 |  0.73
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.72169    | 0.72169    | 0.72169    |   0.0 |  1.38
Other   |            | 0.251      |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705012 ave 705012 max 705012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705012
Ave neighs/atom = 176.253
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 = 293.408989942521, Press = -2.04210351836226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10986.827   -10986.827   -11135.763   -11135.763    288.12611    288.12611    69551.607    69551.607   -205.69897   -205.69897 
   12000   -10978.725   -10978.725   -11132.269   -11132.269    297.04075    297.04075    69525.493    69525.493    441.73027    441.73027 
Loop time of 55.2112 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.565 ns/day, 15.336 hours/ns, 18.112 timesteps/s
21.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.076     | 54.076     | 54.076     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17584    | 0.17584    | 0.17584    |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.81709    | 0.81709    | 0.81709    |   0.0 |  1.48
Other   |            | 0.1421     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704918 ave 704918 max 704918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704918
Ave neighs/atom = 176.23
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 = 293.577147762937, Press = 0.0782661157160992
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10978.725   -10978.725   -11132.269   -11132.269    297.04075    297.04075    69525.493    69525.493    441.73027    441.73027 
   13000   -10986.816   -10986.816   -11136.515   -11136.515    289.60329    289.60329    69516.769    69516.769    264.85675    264.85675 
Loop time of 52.6142 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.642 ns/day, 14.615 hours/ns, 19.006 timesteps/s
21.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.361     | 51.361     | 51.361     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22142    | 0.22142    | 0.22142    |   0.0 |  0.42
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 1.0112     | 1.0112     | 1.0112     |   0.0 |  1.92
Other   |            | 0.02097    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705030 ave 705030 max 705030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705030
Ave neighs/atom = 176.257
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 = 293.598401135715, Press = -5.43029559337823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10986.816   -10986.816   -11136.515   -11136.515    289.60329    289.60329    69516.769    69516.769    264.85675    264.85675 
   14000   -10989.181   -10989.181   -11140.965   -11140.965    293.63692    293.63692    69615.698    69615.698   -1335.7001   -1335.7001 
Loop time of 51.4312 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.680 ns/day, 14.286 hours/ns, 19.443 timesteps/s
21.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.362     | 50.362     | 50.362     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22045    | 0.22045    | 0.22045    |   0.0 |  0.43
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.71849    | 0.71849    | 0.71849    |   0.0 |  1.40
Other   |            | 0.1306     |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704964 ave 704964 max 704964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704964
Ave neighs/atom = 176.241
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 = 293.511975167687, Press = 0.359212397506304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10989.181   -10989.181   -11140.965   -11140.965    293.63692    293.63692    69615.698    69615.698   -1335.7001   -1335.7001 
   15000   -10981.912   -10981.912   -11137.291   -11137.291    300.59114    300.59114    69486.724    69486.724    735.69374    735.69374 
Loop time of 52.3117 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.652 ns/day, 14.531 hours/ns, 19.116 timesteps/s
20.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.083     | 51.083     | 51.083     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090177   | 0.090177   | 0.090177   |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 1.0479     | 1.0479     | 1.0479     |   0.0 |  2.00
Other   |            | 0.09063    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704774 ave 704774 max 704774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704774
Ave neighs/atom = 176.194
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 = 293.507732748203, Press = 1.36249234484815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10981.912   -10981.912   -11137.291   -11137.291    300.59114    300.59114    69486.724    69486.724    735.69374    735.69374 
   16000   -10986.453   -10986.453   -11135.305   -11135.305    287.96467    287.96467     69536.14     69536.14    61.052295    61.052295 
Loop time of 50.4803 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.712 ns/day, 14.022 hours/ns, 19.810 timesteps/s
21.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.324     | 49.324     | 49.324     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27142    | 0.27142    | 0.27142    |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.76398    | 0.76398    | 0.76398    |   0.0 |  1.51
Other   |            | 0.1207     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704958 ave 704958 max 704958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704958
Ave neighs/atom = 176.239
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 = 293.588260550985, Press = -3.4477764622512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10986.453   -10986.453   -11135.305   -11135.305    287.96467    287.96467     69536.14     69536.14    61.052295    61.052295 
   17000   -10983.713   -10983.713   -11134.991   -11134.991    292.65603    292.65603    69569.956    69569.956    -385.5717    -385.5717 
Loop time of 51.5196 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.677 ns/day, 14.311 hours/ns, 19.410 timesteps/s
21.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.155     | 50.155     | 50.155     |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.41173    | 0.41173    | 0.41173    |   0.0 |  0.80
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.86197    | 0.86197    | 0.86197    |   0.0 |  1.67
Other   |            | 0.09112    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705046 ave 705046 max 705046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705046
Ave neighs/atom = 176.262
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 = 293.565555799297, Press = -0.23849020004879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10983.713   -10983.713   -11134.991   -11134.991    292.65603    292.65603    69569.956    69569.956    -385.5717    -385.5717 
   18000   -10986.181   -10986.181   -11137.056   -11137.056    291.87717    291.87717    69514.729    69514.729    300.01833    300.01833 
Loop time of 49.794 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.735 ns/day, 13.832 hours/ns, 20.083 timesteps/s
21.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.64      | 48.64      | 48.64      |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.36028    | 0.36028    | 0.36028    |   0.0 |  0.72
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.77344    | 0.77344    | 0.77344    |   0.0 |  1.55
Other   |            | 0.02042    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704780 ave 704780 max 704780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704780
Ave neighs/atom = 176.195
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 = 293.560891328043, Press = -1.01378243208686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10986.181   -10986.181   -11137.056   -11137.056    291.87717    291.87717    69514.729    69514.729    300.01833    300.01833 
   19000   -10986.971   -10986.971   -11138.198   -11138.198    292.55803    292.55803    69547.378    69547.378   -225.53544   -225.53544 
Loop time of 50.0759 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.725 ns/day, 13.910 hours/ns, 19.970 timesteps/s
21.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.135     | 49.135     | 49.135     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26112    | 0.26112    | 0.26112    |   0.0 |  0.52
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.6193     | 0.6193     | 0.6193     |   0.0 |  1.24
Other   |            | 0.06062    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705068 ave 705068 max 705068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705068
Ave neighs/atom = 176.267
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 = 293.558260668463, Press = -1.15571785404143
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -10986.971   -10986.971   -11138.198   -11138.198    292.55803    292.55803    69547.378    69547.378   -225.53544   -225.53544 
   20000   -10986.227   -10986.227   -11136.678   -11136.678    291.05685    291.05685    69559.556    69559.556   -301.63944   -301.63944 
Loop time of 51.1076 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.691 ns/day, 14.197 hours/ns, 19.567 timesteps/s
21.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.767     | 49.767     | 49.767     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.4508     | 0.4508     | 0.4508     |   0.0 |  0.88
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.78893    | 0.78893    | 0.78893    |   0.0 |  1.54
Other   |            | 0.1007     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704744 ave 704744 max 704744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704744
Ave neighs/atom = 176.186
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 = 293.64774925659, Press = 0.583745468858082
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -10986.227   -10986.227   -11136.678   -11136.678    291.05685    291.05685    69559.556    69559.556   -301.63944   -301.63944 
   21000   -10982.113   -10982.113   -11134.455   -11134.455     294.7159     294.7159     69448.99     69448.99    1387.9782    1387.9782 
Loop time of 51.2961 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.684 ns/day, 14.249 hours/ns, 19.495 timesteps/s
21.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.067     | 50.067     | 50.067     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29027    | 0.29027    | 0.29027    |   0.0 |  0.57
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.71825    | 0.71825    | 0.71825    |   0.0 |  1.40
Other   |            | 0.2205     |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704888 ave 704888 max 704888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704888
Ave neighs/atom = 176.222
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 = 293.687588520056, Press = -1.36256712782504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -10982.113   -10982.113   -11134.455   -11134.455     294.7159     294.7159     69448.99     69448.99    1387.9782    1387.9782 
   22000   -10986.519   -10986.519   -11135.995   -11135.995    289.17211    289.17211    69629.344    69629.344   -1304.0745   -1304.0745 
Loop time of 51.9879 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.662 ns/day, 14.441 hours/ns, 19.235 timesteps/s
21.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.826     | 50.826     | 50.826     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.36095    | 0.36095    | 0.36095    |   0.0 |  0.69
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.70966    | 0.70966    | 0.70966    |   0.0 |  1.37
Other   |            | 0.09079    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705300 ave 705300 max 705300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705300
Ave neighs/atom = 176.325
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 = 293.691806856382, Press = -1.89758315734371
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -10986.519   -10986.519   -11135.995   -11135.995    289.17211    289.17211    69629.344    69629.344   -1304.0745   -1304.0745 
   23000   -10985.336   -10985.336   -11139.239   -11139.239    297.73667    297.73667    69549.855    69549.855   -271.32996   -271.32996 
Loop time of 49.8735 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.732 ns/day, 13.854 hours/ns, 20.051 timesteps/s
21.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.604     | 48.604     | 48.604     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3004     | 0.3004     | 0.3004     |   0.0 |  0.60
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.90822    | 0.90822    | 0.90822    |   0.0 |  1.82
Other   |            | 0.06052    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704794 ave 704794 max 704794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704794
Ave neighs/atom = 176.198
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 = 293.686854176867, Press = 0.668573843307302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -10985.336   -10985.336   -11139.239   -11139.239    297.73667    297.73667    69549.855    69549.855   -271.32996   -271.32996 
   24000   -10982.778   -10982.778   -11134.192   -11134.192    292.92013    292.92013    69501.726    69501.726    663.90519    663.90519 
Loop time of 49.0841 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.760 ns/day, 13.634 hours/ns, 20.373 timesteps/s
22.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.829     | 47.829     | 47.829     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26952    | 0.26952    | 0.26952    |   0.0 |  0.55
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.93546    | 0.93546    | 0.93546    |   0.0 |  1.91
Other   |            | 0.05022    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704902 ave 704902 max 704902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704902
Ave neighs/atom = 176.226
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 = 293.643298640274, Press = -0.805646156222664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -10982.778   -10982.778   -11134.192   -11134.192    292.92013    292.92013    69501.726    69501.726    663.90519    663.90519 
   25000   -10990.753   -10990.753   -11139.022   -11139.022    286.83599    286.83599    69557.506    69557.506   -446.26258   -446.26258 
Loop time of 51.1432 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.689 ns/day, 14.206 hours/ns, 19.553 timesteps/s
21.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.234     | 50.234     | 50.234     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25058    | 0.25058    | 0.25058    |   0.0 |  0.49
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.47815    | 0.47815    | 0.47815    |   0.0 |  0.93
Other   |            | 0.1805     |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705134 ave 705134 max 705134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705134
Ave neighs/atom = 176.284
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 = 293.584655300087, Press = -1.03870730582576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -10990.753   -10990.753   -11139.022   -11139.022    286.83599    286.83599    69557.506    69557.506   -446.26258   -446.26258 
   26000   -10983.431   -10983.431   -11135.223   -11135.223    293.65212    293.65212    69524.094    69524.094    276.21355    276.21355 
Loop time of 50.747 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.703 ns/day, 14.096 hours/ns, 19.706 timesteps/s
21.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.786     | 49.786     | 49.786     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12078    | 0.12078    | 0.12078    |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.70917    | 0.70917    | 0.70917    |   0.0 |  1.40
Other   |            | 0.1306     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704962 ave 704962 max 704962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704962
Ave neighs/atom = 176.24
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 = 293.50690090021, Press = 0.269915341414289
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -10983.431   -10983.431   -11135.223   -11135.223    293.65212    293.65212    69524.094    69524.094    276.21355    276.21355 
   27000   -10990.167   -10990.167   -11139.427   -11139.427    288.75401    288.75401    69486.382    69486.382    532.33617    532.33617 
Loop time of 49.7423 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.737 ns/day, 13.817 hours/ns, 20.104 timesteps/s
21.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.508     | 48.508     | 48.508     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10998    | 0.10998    | 0.10998    |   0.0 |  0.22
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 1.034      | 1.034      | 1.034      |   0.0 |  2.08
Other   |            | 0.0904     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705026 ave 705026 max 705026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705026
Ave neighs/atom = 176.256
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 = 293.400895164165, Press = -1.25178161775943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -10990.167   -10990.167   -11139.427   -11139.427    288.75401    288.75401    69486.382    69486.382    532.33617    532.33617 
   28000   -10983.322   -10983.322    -11137.76    -11137.76    298.76968    298.76968    69658.483    69658.483   -1729.2134   -1729.2134 
Loop time of 51.1281 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.690 ns/day, 14.202 hours/ns, 19.559 timesteps/s
21.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.929     | 49.929     | 49.929     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2703     | 0.2703     | 0.2703     |   0.0 |  0.53
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.64796    | 0.64796    | 0.64796    |   0.0 |  1.27
Other   |            | 0.2806     |            |       |  0.55

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704908 ave 704908 max 704908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704908
Ave neighs/atom = 176.227
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 = 293.343994228043, Press = -0.614987454457385
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -10983.322   -10983.322    -11137.76    -11137.76    298.76968    298.76968    69658.483    69658.483   -1729.2134   -1729.2134 
   29000   -10987.756   -10987.756   -11138.056   -11138.056    290.76561    290.76561    69453.352    69453.352    1117.7956    1117.7956 
Loop time of 48.9645 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.765 ns/day, 13.601 hours/ns, 20.423 timesteps/s
22.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.505     | 47.505     | 47.505     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32064    | 0.32064    | 0.32064    |   0.0 |  0.65
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.82823    | 0.82823    | 0.82823    |   0.0 |  1.69
Other   |            | 0.3106     |            |       |  0.63

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704532 ave 704532 max 704532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704532
Ave neighs/atom = 176.133
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 = 293.293423804498, Press = 0.96327299164228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -10987.756   -10987.756   -11138.056   -11138.056    290.76561    290.76561    69453.352    69453.352    1117.7956    1117.7956 
   30000    -10987.03    -10987.03   -11134.286   -11134.286    284.87767    284.87767    69537.102    69537.102    49.953618    49.953618 
Loop time of 50.2498 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.719 ns/day, 13.958 hours/ns, 19.901 timesteps/s
22.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.118     | 49.118     | 49.118     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12059    | 0.12059    | 0.12059    |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.88064    | 0.88064    | 0.88064    |   0.0 |  1.75
Other   |            | 0.1309     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705116 ave 705116 max 705116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705116
Ave neighs/atom = 176.279
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 = 293.283202408693, Press = -1.338320317389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -10987.03    -10987.03   -11134.286   -11134.286    284.87767    284.87767    69537.102    69537.102    49.953618    49.953618 
   31000   -10984.803   -10984.803   -11136.695   -11136.695    293.84611    293.84611    69555.656    69555.656   -249.97565   -249.97565 
Loop time of 47.2383 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.829 ns/day, 13.122 hours/ns, 21.169 timesteps/s
23.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.268     | 46.268     | 46.268     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16029    | 0.16029    | 0.16029    |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.69925    | 0.69925    | 0.69925    |   0.0 |  1.48
Other   |            | 0.1106     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705056 ave 705056 max 705056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705056
Ave neighs/atom = 176.264
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 = 293.277672199273, Press = -0.328686947564356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -10984.803   -10984.803   -11136.695   -11136.695    293.84611    293.84611    69555.656    69555.656   -249.97565   -249.97565 
   32000    -10985.76    -10985.76   -11137.043   -11137.043    292.66751    292.66751    69513.914    69513.914    305.20324    305.20324 
Loop time of 46.5311 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.857 ns/day, 12.925 hours/ns, 21.491 timesteps/s
23.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.26      | 45.26      | 45.26      |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21078    | 0.21078    | 0.21078    |   0.0 |  0.45
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.89935    | 0.89935    | 0.89935    |   0.0 |  1.93
Other   |            | 0.1606     |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704976 ave 704976 max 704976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704976
Ave neighs/atom = 176.244
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 = 293.309820626783, Press = -0.226517614804396
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -10985.76    -10985.76   -11137.043   -11137.043    292.66751    292.66751    69513.914    69513.914    305.20324    305.20324 
   33000   -10985.696   -10985.696   -11134.586   -11134.586     288.0385     288.0385    69534.196    69534.196    126.19455    126.19455 
Loop time of 46.4188 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.861 ns/day, 12.894 hours/ns, 21.543 timesteps/s
23.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.564     | 45.564     | 45.564     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27063    | 0.27063    | 0.27063    |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.56317    | 0.56317    | 0.56317    |   0.0 |  1.21
Other   |            | 0.0207     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  705076 ave 705076 max 705076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705076
Ave neighs/atom = 176.269
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 = 293.299809500352, Press = -0.924502384035707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -10985.696   -10985.696   -11134.586   -11134.586     288.0385     288.0385    69534.196    69534.196    126.19455    126.19455 
   34000   -10982.149   -10982.149   -11134.146   -11134.146    294.05002    294.05002    69582.525    69582.525   -499.42992   -499.42992 
Loop time of 45.9773 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.879 ns/day, 12.771 hours/ns, 21.750 timesteps/s
23.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.169     | 45.169     | 45.169     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11021    | 0.11021    | 0.11021    |   0.0 |  0.24
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.63369    | 0.63369    | 0.63369    |   0.0 |  1.38
Other   |            | 0.06395    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704974 ave 704974 max 704974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704974
Ave neighs/atom = 176.244
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
69537.1901093819

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0