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

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

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.639087498188019*${_u_distance}
variable latticeconst_converted equal 3.639087498188019*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63908749818802
Lattice spacing in x,y,z = 3.63909 3.63909 3.63909
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000465155 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MendelevKramerBecker_2008_Cu__MO_945691923444_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48192.2822398585    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.2822398585/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.2822398585/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.2822398585/(1*1*${_u_distance})
variable      V0_metal equal 48192.2822398585/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48192.2822398585*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48192.2822398585 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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   -12991.271   -12991.271   -13132.465   -13132.465       273.15       273.15    48192.282    48192.282    3129.3353    3129.3353 
    1000   -12840.245   -12840.245   -12984.973   -12984.973    279.98565    279.98565    48589.761    48589.761    1206.8448    1206.8448 
Loop time of 28.8047 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.000 ns/day, 8.001 hours/ns, 34.717 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.319     | 28.319     | 28.319     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13338    | 0.13338    | 0.13338    |   0.0 |  0.46
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.3306     | 0.3306     | 0.3306     |   0.0 |  1.15
Other   |            | 0.02144    |            |       |  0.07

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   -12840.245   -12840.245   -12984.973   -12984.973    279.98565    279.98565    48589.761    48589.761    1206.8448    1206.8448 
    2000   -12851.339   -12851.339   -12985.979   -12985.979    260.47055    260.47055     48647.45     48647.45   -973.71338   -973.71338 
Loop time of 31.9202 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.707 ns/day, 8.867 hours/ns, 31.328 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.329     | 31.329     | 31.329     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15408    | 0.15408    | 0.15408    |   0.0 |  0.48
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.37533    | 0.37533    | 0.37533    |   0.0 |  1.18
Other   |            | 0.06178    |            |       |  0.19

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:  709560 ave 709560 max 709560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709560
Ave neighs/atom = 177.39
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   -12851.339   -12851.339   -12985.979   -12985.979    260.47055    260.47055     48647.45     48647.45   -973.71338   -973.71338 
    3000   -12846.348   -12846.348    -12982.39    -12982.39    263.18315    263.18315    48598.341    48598.341    722.12058    722.12058 
Loop time of 33.3729 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.589 ns/day, 9.270 hours/ns, 29.964 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.912     | 32.912     | 32.912     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13427    | 0.13427    | 0.13427    |   0.0 |  0.40
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.30479    | 0.30479    | 0.30479    |   0.0 |  0.91
Other   |            | 0.02186    |            |       |  0.07

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:  708870 ave 708870 max 708870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708870
Ave neighs/atom = 177.218
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   -12846.348   -12846.348    -12982.39    -12982.39    263.18315    263.18315    48598.341    48598.341    722.12058    722.12058 
    4000   -12848.092   -12848.092   -12994.893   -12994.893    283.99656    283.99656    48585.365    48585.365    427.41183    427.41183 
Loop time of 36.1362 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.391 ns/day, 10.038 hours/ns, 27.673 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.665     | 35.665     | 35.665     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13341    | 0.13341    | 0.13341    |   0.0 |  0.37
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.29582    | 0.29582    | 0.29582    |   0.0 |  0.82
Other   |            | 0.04175    |            |       |  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:  709326 ave 709326 max 709326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709326
Ave neighs/atom = 177.332
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   -12848.092   -12848.092   -12994.893   -12994.893    283.99656    283.99656    48585.365    48585.365    427.41183    427.41183 
    5000   -12849.247   -12849.247   -12993.767   -12993.767     279.5839     279.5839    48638.213    48638.213   -799.12221   -799.12221 
Loop time of 41.8839 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.063 ns/day, 11.634 hours/ns, 23.876 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.216     | 41.216     | 41.216     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13666    | 0.13666    | 0.13666    |   0.0 |  0.33
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.5095     | 0.5095     | 0.5095     |   0.0 |  1.22
Other   |            | 0.02183    |            |       |  0.05

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:  708970 ave 708970 max 708970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708970
Ave neighs/atom = 177.243
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 = 268.27156449239, Press = 347.04458294528
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   -12849.247   -12849.247   -12993.767   -12993.767     279.5839     279.5839    48638.213    48638.213   -799.12221   -799.12221 
    6000   -12845.492   -12845.492   -12986.511   -12986.511    272.81024    272.81024    48652.633    48652.633   -1051.1637   -1051.1637 
Loop time of 41.6623 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.074 ns/day, 11.573 hours/ns, 24.002 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.092     | 41.092     | 41.092     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11489    | 0.11489    | 0.11489    |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.43323    | 0.43323    | 0.43323    |   0.0 |  1.04
Other   |            | 0.022      |            |       |  0.05

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:  708826 ave 708826 max 708826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708826
Ave neighs/atom = 177.207
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 = 272.574465887111, Press = -21.1750970993377
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   -12845.492   -12845.492   -12986.511   -12986.511    272.81024    272.81024    48652.633    48652.633   -1051.1637   -1051.1637 
    7000   -12850.303   -12850.303   -12989.258   -12989.258    268.81747    268.81747    48583.673    48583.673    801.66118    801.66118 
Loop time of 43.6687 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.979 ns/day, 12.130 hours/ns, 22.900 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.965     | 42.965     | 42.965     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17445    | 0.17445    | 0.17445    |   0.0 |  0.40
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.50698    | 0.50698    | 0.50698    |   0.0 |  1.16
Other   |            | 0.02175    |            |       |  0.05

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:  708736 ave 708736 max 708736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708736
Ave neighs/atom = 177.184
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 = 272.932143988446, Press = 19.9674036447723
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   -12850.303   -12850.303   -12989.258   -12989.258    268.81747    268.81747    48583.673    48583.673    801.66118    801.66118 
    8000   -12846.313   -12846.313   -12987.525   -12987.525    273.18562    273.18562    48553.432    48553.432    1835.8312    1835.8312 
Loop time of 47.1988 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.831 ns/day, 13.111 hours/ns, 21.187 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.468     | 46.468     | 46.468     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27482    | 0.27482    | 0.27482    |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41423    | 0.41423    | 0.41423    |   0.0 |  0.88
Other   |            | 0.04207    |            |       |  0.09

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:  709330 ave 709330 max 709330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709330
Ave neighs/atom = 177.333
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 = 272.908289850232, Press = 2.0408570671422
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   -12846.313   -12846.313   -12987.525   -12987.525    273.18562    273.18562    48553.432    48553.432    1835.8312    1835.8312 
    9000   -12846.571   -12846.571   -12988.095   -12988.095    273.78921    273.78921    48596.103    48596.103    430.45621    430.45621 
Loop time of 46.6961 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.850 ns/day, 12.971 hours/ns, 21.415 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.987     | 45.987     | 45.987     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21499    | 0.21499    | 0.21499    |   0.0 |  0.46
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.47263    | 0.47263    | 0.47263    |   0.0 |  1.01
Other   |            | 0.02183    |            |       |  0.05

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:  709556 ave 709556 max 709556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709556
Ave neighs/atom = 177.389
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 = 272.862774531595, Press = -1.59417126339973
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   -12846.571   -12846.571   -12988.095   -12988.095    273.78921    273.78921    48596.103    48596.103    430.45621    430.45621 
   10000   -12848.647   -12848.647   -12989.318   -12989.318    272.13721    272.13721    48637.393    48637.393   -714.28962   -714.28962 
Loop time of 47.0248 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.837 ns/day, 13.062 hours/ns, 21.265 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.135     | 46.135     | 46.135     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19509    | 0.19509    | 0.19509    |   0.0 |  0.41
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.55253    | 0.55253    | 0.55253    |   0.0 |  1.17
Other   |            | 0.1424     |            |       |  0.30

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:  709230 ave 709230 max 709230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709230
Ave neighs/atom = 177.308
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 = 273.04292199535, Press = -1.42262802817983
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   -12848.647   -12848.647   -12989.318   -12989.318    272.13721    272.13721    48637.393    48637.393   -714.28962   -714.28962 
   11000   -12847.188   -12847.188   -12989.122   -12989.122    274.57967    274.57967    48597.532    48597.532    482.04544    482.04544 
Loop time of 46.3746 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.863 ns/day, 12.882 hours/ns, 21.564 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.605     | 45.605     | 45.605     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15424    | 0.15424    | 0.15424    |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.59315    | 0.59315    | 0.59315    |   0.0 |  1.28
Other   |            | 0.0219     |            |       |  0.05

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:  708986 ave 708986 max 708986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708986
Ave neighs/atom = 177.246
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 = 273.088584623732, Press = 6.06987947704219
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   -12847.188   -12847.188   -12989.122   -12989.122    274.57967    274.57967    48597.532    48597.532    482.04544    482.04544 
   12000   -12848.945   -12848.945   -12989.855   -12989.855    272.59898    272.59898    48567.574    48567.574    1270.3692    1270.3692 
Loop time of 46.71 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.850 ns/day, 12.975 hours/ns, 21.409 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.902     | 45.902     | 45.902     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23461    | 0.23461    | 0.23461    |   0.0 |  0.50
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.51131    | 0.51131    | 0.51131    |   0.0 |  1.09
Other   |            | 0.06196    |            |       |  0.13

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:  709058 ave 709058 max 709058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709058
Ave neighs/atom = 177.264
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 = 273.005396488785, Press = -1.0848994152929
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   -12848.945   -12848.945   -12989.855   -12989.855    272.59898    272.59898    48567.574    48567.574    1270.3692    1270.3692 
   13000   -12845.372   -12845.372     -12986.7     -12986.7     273.4095     273.4095    48539.202    48539.202    2404.2555    2404.2555 
Loop time of 46.4271 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.861 ns/day, 12.896 hours/ns, 21.539 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.81      | 45.81      | 45.81      |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094813   | 0.094813   | 0.094813   |   0.0 |  0.20
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.43999    | 0.43999    | 0.43999    |   0.0 |  0.95
Other   |            | 0.082      |            |       |  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:  709252 ave 709252 max 709252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709252
Ave neighs/atom = 177.313
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 = 273.160576015272, Press = -5.72376644500549
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   -12845.372   -12845.372     -12986.7     -12986.7     273.4095     273.4095    48539.202    48539.202    2404.2555    2404.2555 
   14000    -12846.87    -12846.87   -12986.901   -12986.901    270.89936    270.89936    48599.556    48599.556    639.87377    639.87377 
Loop time of 44.7529 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.931 ns/day, 12.431 hours/ns, 22.345 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.714     | 43.714     | 43.714     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23533    | 0.23533    | 0.23533    |   0.0 |  0.53
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.7618     | 0.7618     | 0.7618     |   0.0 |  1.70
Other   |            | 0.04213    |            |       |  0.09

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:  709566 ave 709566 max 709566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709566
Ave neighs/atom = 177.392
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 = 273.347778892071, Press = -1.07043751981853
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    -12846.87    -12846.87   -12986.901   -12986.901    270.89936    270.89936    48599.556    48599.556    639.87377    639.87377 
   15000    -12846.28    -12846.28   -12987.317   -12987.317    272.84481    272.84481    48629.062    48629.062   -254.38858   -254.38858 
Loop time of 43.4608 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.988 ns/day, 12.072 hours/ns, 23.009 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.812     | 42.812     | 42.812     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15467    | 0.15467    | 0.15467    |   0.0 |  0.36
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.47249    | 0.47249    | 0.47249    |   0.0 |  1.09
Other   |            | 0.02197    |            |       |  0.05

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:  709368 ave 709368 max 709368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709368
Ave neighs/atom = 177.342
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 = 273.39877870857, Press = -1.25531487383814
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    -12846.28    -12846.28   -12987.317   -12987.317    272.84481    272.84481    48629.062    48629.062   -254.38858   -254.38858 
   16000   -12849.185   -12849.185   -12988.111   -12988.111    268.76233    268.76233    48608.742    48608.742     42.82491     42.82491 
Loop time of 42.7368 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.022 ns/day, 11.871 hours/ns, 23.399 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.094     | 42.094     | 42.094     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1349     | 0.1349     | 0.1349     |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42541    | 0.42541    | 0.42541    |   0.0 |  1.00
Other   |            | 0.08217    |            |       |  0.19

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:  709068 ave 709068 max 709068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709068
Ave neighs/atom = 177.267
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 = 273.325741202543, Press = 0.54754412083002
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   -12849.185   -12849.185   -12988.111   -12988.111    268.76233    268.76233    48608.742    48608.742     42.82491     42.82491 
   17000   -12851.019   -12851.019   -12992.228   -12992.228    273.17791    273.17791    48630.657    48630.657   -685.15635   -685.15635 
Loop time of 43.9431 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.966 ns/day, 12.206 hours/ns, 22.757 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.31      | 43.31      | 43.31      |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17472    | 0.17472    | 0.17472    |   0.0 |  0.40
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.41566    | 0.41566    | 0.41566    |   0.0 |  0.95
Other   |            | 0.04222    |            |       |  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:  708944 ave 708944 max 708944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708944
Ave neighs/atom = 177.236
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 = 273.268489748047, Press = 0.315507633551868
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   -12851.019   -12851.019   -12992.228   -12992.228    273.17791    273.17791    48630.657    48630.657   -685.15635   -685.15635 
   18000   -12846.629   -12846.629   -12987.225   -12987.225    271.99401    271.99401    48684.752    48684.752   -1977.1954   -1977.1954 
Loop time of 43.3779 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.992 ns/day, 12.049 hours/ns, 23.053 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.601     | 42.601     | 42.601     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17977    | 0.17977    | 0.17977    |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47429    | 0.47429    | 0.47429    |   0.0 |  1.09
Other   |            | 0.1224     |            |       |  0.28

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:  708860 ave 708860 max 708860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708860
Ave neighs/atom = 177.215
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 = 273.186790938599, Press = 2.52151388537589
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   -12846.629   -12846.629   -12987.225   -12987.225    271.99401    271.99401    48684.752    48684.752   -1977.1954   -1977.1954 
   19000   -12852.123   -12852.123   -12989.377   -12989.377    265.52836    265.52836    48632.917    48632.917   -712.10608   -712.10608 
Loop time of 44.1248 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.958 ns/day, 12.257 hours/ns, 22.663 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.22      | 43.22      | 43.22      |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13465    | 0.13465    | 0.13465    |   0.0 |  0.31
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.72765    | 0.72765    | 0.72765    |   0.0 |  1.65
Other   |            | 0.04259    |            |       |  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:  708594 ave 708594 max 708594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708594
Ave neighs/atom = 177.149
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 = 273.115666031307, Press = 2.39562130753299
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   -12852.123   -12852.123   -12989.377   -12989.377    265.52836    265.52836    48632.917    48632.917   -712.10608   -712.10608 
   20000   -12845.852   -12845.852   -12989.254   -12989.254    277.42179    277.42179    48580.818    48580.818    839.77951    839.77951 
Loop time of 43.6166 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.981 ns/day, 12.116 hours/ns, 22.927 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.928     | 42.928     | 42.928     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19462    | 0.19462    | 0.19462    |   0.0 |  0.45
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.45239    | 0.45239    | 0.45239    |   0.0 |  1.04
Other   |            | 0.04198    |            |       |  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:  708800 ave 708800 max 708800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708800
Ave neighs/atom = 177.2
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 = 273.070056919459, Press = 3.31464000115171
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   -12845.852   -12845.852   -12989.254   -12989.254    277.42179    277.42179    48580.818    48580.818    839.77951    839.77951 
   21000   -12843.346   -12843.346   -12985.364   -12985.364    274.74399    274.74399    48591.606    48591.606    669.98618    669.98618 
Loop time of 43.5816 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.982 ns/day, 12.106 hours/ns, 22.945 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.902     | 42.902     | 42.902     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11443    | 0.11443    | 0.11443    |   0.0 |  0.26
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.52275    | 0.52275    | 0.52275    |   0.0 |  1.20
Other   |            | 0.0419     |            |       |  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:  709056 ave 709056 max 709056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709056
Ave neighs/atom = 177.264
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 = 273.076599607139, Press = 0.913515270312528
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   -12843.346   -12843.346   -12985.364   -12985.364    274.74399    274.74399    48591.606    48591.606    669.98618    669.98618 
   22000   -12848.627   -12848.627   -12991.488   -12991.488    276.37415    276.37415     48584.62     48584.62    666.49019    666.49019 
Loop time of 42.7313 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.022 ns/day, 11.870 hours/ns, 23.402 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.952     | 41.952     | 41.952     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15449    | 0.15449    | 0.15449    |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.52266    | 0.52266    | 0.52266    |   0.0 |  1.22
Other   |            | 0.1022     |            |       |  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:  709130 ave 709130 max 709130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709130
Ave neighs/atom = 177.282
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 = 273.116863008738, Press = -1.8927782430707
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   -12848.627   -12848.627   -12991.488   -12991.488    276.37415    276.37415     48584.62     48584.62    666.49019    666.49019 
   23000   -12843.035   -12843.035   -12985.747   -12985.747    276.08577    276.08577    48652.833    48652.833   -1041.0803   -1041.0803 
Loop time of 42.0571 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.054 ns/day, 11.683 hours/ns, 23.777 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.378     | 41.378     | 41.378     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11498    | 0.11498    | 0.11498    |   0.0 |  0.27
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.54236    | 0.54236    | 0.54236    |   0.0 |  1.29
Other   |            | 0.02203    |            |       |  0.05

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:  709194 ave 709194 max 709194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709194
Ave neighs/atom = 177.298
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 = 273.206923614504, Press = -1.32966935551325
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   -12843.035   -12843.035   -12985.747   -12985.747    276.08577    276.08577    48652.833    48652.833   -1041.0803   -1041.0803 
   24000   -12850.214   -12850.214    -12990.21    -12990.21    270.83233    270.83233    48656.512    48656.512   -1424.4203   -1424.4203 
Loop time of 43.9701 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.965 ns/day, 12.214 hours/ns, 22.743 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.242     | 43.242     | 43.242     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13456    | 0.13456    | 0.13456    |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.55175    | 0.55175    | 0.55175    |   0.0 |  1.25
Other   |            | 0.04195    |            |       |  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:  708846 ave 708846 max 708846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708846
Ave neighs/atom = 177.212
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 = 273.282487697028, Press = 0.53343535027198
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   -12850.214   -12850.214    -12990.21    -12990.21    270.83233    270.83233    48656.512    48656.512   -1424.4203   -1424.4203 
   25000   -12847.602   -12847.602   -12988.423   -12988.423    272.42763    272.42763     48617.42     48617.42    -59.43103    -59.43103 
Loop time of 43.2877 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.996 ns/day, 12.024 hours/ns, 23.101 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.691     | 42.691     | 42.691     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11428    | 0.11428    | 0.11428    |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44103    | 0.44103    | 0.44103    |   0.0 |  1.02
Other   |            | 0.04175    |            |       |  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:  708404 ave 708404 max 708404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708404
Ave neighs/atom = 177.101
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 = 273.346314679446, Press = 2.04707014933771
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   -12847.602   -12847.602   -12988.423   -12988.423    272.42763    272.42763     48617.42     48617.42    -59.43103    -59.43103 
   26000    -12848.83    -12848.83    -12990.13    -12990.13    273.35358    273.35358    48605.218    48605.218    192.42194    192.42194 
Loop time of 41.806 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.067 ns/day, 11.613 hours/ns, 23.920 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.198     | 41.198     | 41.198     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1947     | 0.1947     | 0.1947     |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39132    | 0.39132    | 0.39132    |   0.0 |  0.94
Other   |            | 0.0223     |            |       |  0.05

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:  708734 ave 708734 max 708734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708734
Ave neighs/atom = 177.184
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 = 273.386080362684, Press = 1.24705995662364
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    -12848.83    -12848.83    -12990.13    -12990.13    273.35358    273.35358    48605.218    48605.218    192.42194    192.42194 
   27000   -12843.096   -12843.096   -12986.377   -12986.377    277.18525    277.18525    48613.491    48613.491    306.65175    306.65175 
Loop time of 41.4779 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.083 ns/day, 11.522 hours/ns, 24.109 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.939     | 40.939     | 40.939     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13448    | 0.13448    | 0.13448    |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38215    | 0.38215    | 0.38215    |   0.0 |  0.92
Other   |            | 0.02205    |            |       |  0.05

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:  709164 ave 709164 max 709164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709164
Ave neighs/atom = 177.291
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 = 273.44339537007, Press = 0.880462990458084
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   -12843.096   -12843.096   -12986.377   -12986.377    277.18525    277.18525    48613.491    48613.491    306.65175    306.65175 
   28000   -12850.924   -12850.924   -12991.037   -12991.037    271.05849    271.05849    48592.535    48592.535    435.63469    435.63469 
Loop time of 40.0587 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.157 ns/day, 11.127 hours/ns, 24.963 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.42      | 39.42      | 39.42      |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15472    | 0.15472    | 0.15472    |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42162    | 0.42162    | 0.42162    |   0.0 |  1.05
Other   |            | 0.0622     |            |       |  0.16

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:  709082 ave 709082 max 709082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709082
Ave neighs/atom = 177.27
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 = 273.447720817472, Press = -0.355389546251603
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   -12850.924   -12850.924   -12991.037   -12991.037    271.05849    271.05849    48592.535    48592.535    435.63469    435.63469 
   29000   -12844.689   -12844.689   -12989.168   -12989.168    279.50501    279.50501    48624.852    48624.852   -348.96233   -348.96233 
Loop time of 40.223 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.148 ns/day, 11.173 hours/ns, 24.861 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.645     | 39.645     | 39.645     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13437    | 0.13437    | 0.13437    |   0.0 |  0.33
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.36169    | 0.36169    | 0.36169    |   0.0 |  0.90
Other   |            | 0.08208    |            |       |  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:  709014 ave 709014 max 709014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709014
Ave neighs/atom = 177.254
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 = 273.391489339129, Press = -0.931176724857565
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   -12844.689   -12844.689   -12989.168   -12989.168    279.50501    279.50501    48624.852    48624.852   -348.96233   -348.96233 
   30000    -12848.34    -12848.34   -12990.686   -12990.686    275.37877    275.37877    48637.679    48637.679   -795.84419   -795.84419 
Loop time of 39.8105 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.170 ns/day, 11.058 hours/ns, 25.119 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.133     | 39.133     | 39.133     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23459    | 0.23459    | 0.23459    |   0.0 |  0.59
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38101    | 0.38101    | 0.38101    |   0.0 |  0.96
Other   |            | 0.06174    |            |       |  0.16

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:  708790 ave 708790 max 708790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708790
Ave neighs/atom = 177.197
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 = 273.383063697871, Press = -0.246516021499466
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    -12848.34    -12848.34   -12990.686   -12990.686    275.37877    275.37877    48637.679    48637.679   -795.84419   -795.84419 
   31000   -12845.736   -12845.736   -12986.585   -12986.585    272.48293    272.48293    48695.461    48695.461   -2324.4981   -2324.4981 
Loop time of 38.015 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.273 ns/day, 10.560 hours/ns, 26.305 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.389     | 37.389     | 37.389     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13487    | 0.13487    | 0.13487    |   0.0 |  0.35
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.43058    | 0.43058    | 0.43058    |   0.0 |  1.13
Other   |            | 0.06022    |            |       |  0.16

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:  708460 ave 708460 max 708460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708460
Ave neighs/atom = 177.115
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 = 273.374571357875, Press = 0.732093970781762
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   -12845.736   -12845.736   -12986.585   -12986.585    272.48293    272.48293    48695.461    48695.461   -2324.4981   -2324.4981 
   32000   -12851.472   -12851.472   -12989.041   -12989.041    266.13707    266.13707    48624.777    48624.777   -543.88431   -543.88431 
Loop time of 36.7848 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.349 ns/day, 10.218 hours/ns, 27.185 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.146     | 36.146     | 36.146     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094483   | 0.094483   | 0.094483   |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.46292    | 0.46292    | 0.46292    |   0.0 |  1.26
Other   |            | 0.08175    |            |       |  0.22

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:  708252 ave 708252 max 708252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708252
Ave neighs/atom = 177.063
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 = 273.358756517063, Press = 2.60275573920225
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   -12851.472   -12851.472   -12989.041   -12989.041    266.13707    266.13707    48624.777    48624.777   -543.88431   -543.88431 
   33000   -12847.483   -12847.483    -12987.59    -12987.59    271.04699    271.04699    48596.203    48596.203    528.96101    528.96101 
Loop time of 38.9538 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.218 ns/day, 10.820 hours/ns, 25.671 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.255     | 38.255     | 38.255     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1144     | 0.1144     | 0.1144     |   0.0 |  0.29
Output  | 0.020082   | 0.020082   | 0.020082   |   0.0 |  0.05
Modify  | 0.48256    | 0.48256    | 0.48256    |   0.0 |  1.24
Other   |            | 0.08184    |            |       |  0.21

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:  708842 ave 708842 max 708842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708842
Ave neighs/atom = 177.21
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 = 273.269811230625, Press = 1.60519585855714
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   -12847.483   -12847.483    -12987.59    -12987.59    271.04699    271.04699    48596.203    48596.203    528.96101    528.96101 
   34000   -12848.209   -12848.209   -12989.281   -12989.281    272.91351    272.91351    48616.236    48616.236   -96.658115   -96.658115 
Loop time of 38.5293 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.242 ns/day, 10.703 hours/ns, 25.954 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.819     | 37.819     | 37.819     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13515    | 0.13515    | 0.13515    |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.51327    | 0.51327    | 0.51327    |   0.0 |  1.33
Other   |            | 0.06215    |            |       |  0.16

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:  709042 ave 709042 max 709042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709042
Ave neighs/atom = 177.261
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 = 273.272412488184, Press = 0.819654380266039
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 
   34000   -12848.209   -12848.209   -12989.281   -12989.281    272.91351    272.91351    48616.236    48616.236   -96.658115   -96.658115 
   35000   -12846.028   -12846.028   -12988.056   -12988.056    274.76233    274.76233    48567.788    48567.788    1370.9455    1370.9455 
Loop time of 36.6641 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.357 ns/day, 10.184 hours/ns, 27.275 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.029     | 36.029     | 36.029     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15561    | 0.15561    | 0.15561    |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4578     | 0.4578     | 0.4578     |   0.0 |  1.25
Other   |            | 0.02183    |            |       |  0.06

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:  708952 ave 708952 max 708952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 708952
Ave neighs/atom = 177.238
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 = 273.245119949532, Press = 2.47131908508071
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 
   35000   -12846.028   -12846.028   -12988.056   -12988.056    274.76233    274.76233    48567.788    48567.788    1370.9455    1370.9455 
   36000   -12849.348   -12849.348   -12989.869   -12989.869    271.84727    271.84727    48518.403    48518.403     2640.812     2640.812 
Loop time of 35.2262 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.453 ns/day, 9.785 hours/ns, 28.388 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.588     | 34.588     | 34.588     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093702   | 0.093702   | 0.093702   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.50066    | 0.50066    | 0.50066    |   0.0 |  1.42
Other   |            | 0.04417    |            |       |  0.13

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:  709326 ave 709326 max 709326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709326
Ave neighs/atom = 177.332
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 = 273.273073562705, Press = 0.848037771487142
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 
   36000   -12849.348   -12849.348   -12989.869   -12989.869    271.84727    271.84727    48518.403    48518.403     2640.812     2640.812 
   37000   -12850.506   -12850.506   -12990.378   -12990.378    270.59189    270.59189    48558.191    48558.191    1507.0475    1507.0475 
Loop time of 35.9259 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.405 ns/day, 9.979 hours/ns, 27.835 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.317     | 35.317     | 35.317     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13479    | 0.13479    | 0.13479    |   0.0 |  0.38
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.43168    | 0.43168    | 0.43168    |   0.0 |  1.20
Other   |            | 0.04209    |            |       |  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:  709464 ave 709464 max 709464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709464
Ave neighs/atom = 177.366
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
48612.423883287

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0