# 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 5.464352798461917*${_u_distance}
variable latticeconst_converted equal 5.464352798461917*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.46435279846192
Lattice spacing in x,y,z = 5.46435 5.46435 5.46435
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.6435 54.6435 54.6435)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.0108111 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style    kim SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000
pair_coeff    * * Si
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 163160.93809183    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 163160.93809183/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 163160.93809183/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 163160.93809183/(1*1*${_u_distance})
variable      V0_metal equal 163160.93809183/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 163160.93809183*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 163160.93809183 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.44 | 5.44 | 5.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -43117.233   -43117.233   -43399.657   -43399.657       273.15       273.15    163160.94    163160.94     1848.843     1848.843 
    1000   -42808.738   -42808.738   -43112.781   -43112.781    294.05872    294.05872    163656.85    163656.85    1060.0377    1060.0377 
Loop time of 6883.18 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.013 ns/day, 1911.994 hours/ns, 0.145 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6882.6     | 6882.6     | 6882.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071173   | 0.071173   | 0.071173   |   0.0 |  0.00
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.42044    | 0.42044    | 0.42044    |   0.0 |  0.01
Other   |            | 0.111      |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70
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) = 5.445 | 5.445 | 5.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -42808.738   -42808.738   -43112.781   -43112.781    294.05872    294.05872    163656.85    163656.85    1060.0377    1060.0377 
    2000   -42839.853   -42839.853   -43110.363   -43110.363    261.62748    261.62748    163736.09    163736.09    156.57087    156.57087 
Loop time of 6873.72 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.013 ns/day, 1909.368 hours/ns, 0.145 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6873.1     | 6873.1     | 6873.1     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079859   | 0.079859   | 0.079859   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.4511     | 0.4511     | 0.4511     |   0.0 |  0.01
Other   |            | 0.05137    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7202 ave 7202 max 7202 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:  533048 ave 533048 max 533048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533048
Ave neighs/atom = 66.631
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) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -42839.853   -42839.853   -43110.363   -43110.363    261.62748    261.62748    163736.09    163736.09    156.57087    156.57087 
    3000   -42824.525   -42824.525   -43106.812   -43106.812    273.01698    273.01698    163763.83    163763.83  -0.52782435  -0.52782435 
Loop time of 7029.8 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.012 ns/day, 1952.721 hours/ns, 0.142 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7028.9     | 7028.9     | 7028.9     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093682   | 0.093682   | 0.093682   |   0.0 |  0.00
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.62409    | 0.62409    | 0.62409    |   0.0 |  0.01
Other   |            | 0.132      |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7240 ave 7240 max 7240 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:  530152 ave 530152 max 530152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530152
Ave neighs/atom = 66.269
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -42824.525   -42824.525   -43106.812   -43106.812    273.01698    273.01698    163763.83    163763.83  -0.52782435  -0.52782435 
    4000   -42832.688   -42832.688   -43113.205   -43113.205    271.30579    271.30579    163712.33    163712.33    413.02312    413.02312 
Loop time of 7063.28 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.012 ns/day, 1962.024 hours/ns, 0.142 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7062.6     | 7062.6     | 7062.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09159    | 0.09159    | 0.09159    |   0.0 |  0.00
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.51831    | 0.51831    | 0.51831    |   0.0 |  0.01
Other   |            | 0.0527     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7201 ave 7201 max 7201 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:  528996 ave 528996 max 528996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528996
Ave neighs/atom = 66.1245
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) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -42832.688   -42832.688   -43113.205   -43113.205    271.30579    271.30579    163712.33    163712.33    413.02312    413.02312 
    5000   -42830.827   -42830.827   -43116.115   -43116.115    275.91938    275.91938    163733.12    163733.12    256.63259    256.63259 
Loop time of 6903.3 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.013 ns/day, 1917.582 hours/ns, 0.145 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6902.6     | 6902.6     | 6902.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14998    | 0.14998    | 0.14998    |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.47325    | 0.47325    | 0.47325    |   0.0 |  0.01
Other   |            | 0.03124    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7213 ave 7213 max 7213 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:  530514 ave 530514 max 530514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530514
Ave neighs/atom = 66.3143
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 = 273.380751185175, Press = -467.761830894337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -42830.827   -42830.827   -43116.115   -43116.115    275.91938    275.91938    163733.12    163733.12    256.63259    256.63259 
    6000   -42828.223   -42828.223   -43113.268   -43113.268    275.68562    275.68562    163790.02    163790.02   -37.129755   -37.129755 
Loop time of 6863.45 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.013 ns/day, 1906.515 hours/ns, 0.146 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6862.8     | 6862.8     | 6862.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069818   | 0.069818   | 0.069818   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.51282    | 0.51282    | 0.51282    |   0.0 |  0.01
Other   |            | 0.1214     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7207 ave 7207 max 7207 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:  531006 ave 531006 max 531006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531006
Ave neighs/atom = 66.3757
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 = 272.813606621802, Press = -32.6248378711517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -42828.223   -42828.223   -43113.268   -43113.268    275.68562    275.68562    163790.02    163790.02   -37.129755   -37.129755 
    7000   -42833.703   -42833.703   -43116.589   -43116.589    273.59677    273.59677    163775.18    163775.18   -62.395415   -62.395415 
Loop time of 6885.62 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.013 ns/day, 1912.673 hours/ns, 0.145 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6885       | 6885       | 6885       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10974    | 0.10974    | 0.10974    |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.45883    | 0.45883    | 0.45883    |   0.0 |  0.01
Other   |            | 0.0311     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7230 ave 7230 max 7230 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:  530484 ave 530484 max 530484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530484
Ave neighs/atom = 66.3105
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 = 273.13857454274, Press = -12.6611934551333
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -42833.703   -42833.703   -43116.589   -43116.589    273.59677    273.59677    163775.18    163775.18   -62.395415   -62.395415 
    8000   -42825.979   -42825.979   -43106.355   -43106.355     271.1689     271.1689    163819.45    163819.45    -320.9976    -320.9976 
Loop time of 6881.11 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.013 ns/day, 1911.420 hours/ns, 0.145 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6880.5     | 6880.5     | 6880.5     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11996    | 0.11996    | 0.11996    |   0.0 |  0.00
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.49566    | 0.49566    | 0.49566    |   0.0 |  0.01
Other   |            | 0.03133    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7262 ave 7262 max 7262 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:  530636 ave 530636 max 530636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530636
Ave neighs/atom = 66.3295
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 = 273.069813264285, Press = -9.93695634906672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -42825.979   -42825.979   -43106.355   -43106.355     271.1689     271.1689    163819.45    163819.45    -320.9976    -320.9976 
    9000   -42833.646   -42833.646   -43109.573   -43109.573     266.8662     266.8662    163844.53    163844.53   -448.11433   -448.11433 
Loop time of 6482.43 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.013 ns/day, 1800.676 hours/ns, 0.154 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6481.7     | 6481.7     | 6481.7     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08978    | 0.08978    | 0.08978    |   0.0 |  0.00
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.59186    | 0.59186    | 0.59186    |   0.0 |  0.01
Other   |            | 0.071      |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7208 ave 7208 max 7208 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:  529306 ave 529306 max 529306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529306
Ave neighs/atom = 66.1633
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 = 273.102648972358, Press = -7.37446022824478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -42833.646   -42833.646   -43109.573   -43109.573     266.8662     266.8662    163844.53    163844.53   -448.11433   -448.11433 
   10000   -42826.031   -42826.031   -43108.186   -43108.186    272.89049    272.89049     163923.1     163923.1   -762.45907   -762.45907 
Loop time of 6103.85 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.014 ns/day, 1695.514 hours/ns, 0.164 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6103.4     | 6103.4     | 6103.4     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049621   | 0.049621   | 0.049621   |   0.0 |  0.00
Output  | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 |   0.0 |  0.00
Modify  | 0.35761    | 0.35761    | 0.35761    |   0.0 |  0.01
Other   |            | 0.03111    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7245 ave 7245 max 7245 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:  529594 ave 529594 max 529594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529594
Ave neighs/atom = 66.1993
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 = 273.134580125488, Press = -5.33039724829568
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -42826.031   -42826.031   -43108.186   -43108.186    272.89049    272.89049     163923.1     163923.1   -762.45907   -762.45907 
   11000   -42827.933   -42827.933   -43110.762   -43110.762    273.54196    273.54196    163935.39    163935.39   -804.60693   -804.60693 
Loop time of 5700.94 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1583.595 hours/ns, 0.175 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5700.4     | 5700.4     | 5700.4     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069523   | 0.069523   | 0.069523   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.45669    | 0.45669    | 0.45669    |   0.0 |  0.01
Other   |            | 0.05092    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7246 ave 7246 max 7246 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:  528654 ave 528654 max 528654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528654
Ave neighs/atom = 66.0817
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 = 273.212845906435, Press = -4.19981711825477
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -42827.933   -42827.933   -43110.762   -43110.762    273.54196    273.54196    163935.39    163935.39   -804.60693   -804.60693 
   12000   -42833.205   -42833.205   -43115.672   -43115.672    273.19178    273.19178    163925.38    163925.38   -813.28915   -813.28915 
Loop time of 5645.69 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1568.247 hours/ns, 0.177 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5645.1     | 5645.1     | 5645.1     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088904   | 0.088904   | 0.088904   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.45661    | 0.45661    | 0.45661    |   0.0 |  0.01
Other   |            | 0.03102    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7188 ave 7188 max 7188 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:  529156 ave 529156 max 529156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529156
Ave neighs/atom = 66.1445
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 = 273.342032682668, Press = -2.23771651018282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -42833.205   -42833.205   -43115.672   -43115.672    273.19178    273.19178    163925.38    163925.38   -813.28915   -813.28915 
   13000   -42825.383   -42825.383   -43112.154   -43112.154     277.3542     277.3542    163877.22    163877.22    -467.0499    -467.0499 
Loop time of 5651.71 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1569.919 hours/ns, 0.177 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5651.2     | 5651.2     | 5651.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068993   | 0.068993   | 0.068993   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.37662    | 0.37662    | 0.37662    |   0.0 |  0.01
Other   |            | 0.03099    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7197 ave 7197 max 7197 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:  529434 ave 529434 max 529434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529434
Ave neighs/atom = 66.1792
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 = 273.41217670391, Press = -1.8022958300285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -42825.383   -42825.383   -43112.154   -43112.154     277.3542     277.3542    163877.22    163877.22    -467.0499    -467.0499 
   14000   -42830.285   -42830.285   -43114.255   -43114.255    274.64562    274.64562    163785.13    163785.13   -35.757572   -35.757572 
Loop time of 5666.59 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1574.053 hours/ns, 0.176 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5666       | 5666       | 5666       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069526   | 0.069526   | 0.069526   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.49651    | 0.49651    | 0.49651    |   0.0 |  0.01
Other   |            | 0.07102    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7237 ave 7237 max 7237 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:  529962 ave 529962 max 529962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529962
Ave neighs/atom = 66.2452
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 = 273.418401790818, Press = -1.68349063902065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -42830.285   -42830.285   -43114.255   -43114.255    274.64562    274.64562    163785.13    163785.13   -35.757572   -35.757572 
   15000   -42827.916   -42827.916   -43110.002   -43110.002    272.82304    272.82304    163777.43    163777.43   -30.619789   -30.619789 
Loop time of 5664.74 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1573.540 hours/ns, 0.177 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5664.2     | 5664.2     | 5664.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04893    | 0.04893    | 0.04893    |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.4982     | 0.4982     | 0.4982     |   0.0 |  0.01
Other   |            | 0.03127    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7171 ave 7171 max 7171 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:  530692 ave 530692 max 530692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530692
Ave neighs/atom = 66.3365
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 = 273.503786414352, Press = -2.19607234849571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -42827.916   -42827.916   -43110.002   -43110.002    272.82304    272.82304    163777.43    163777.43   -30.619789   -30.619789 
   16000   -42832.476   -42832.476   -43113.049   -43113.049    271.36042    271.36042    163788.73    163788.73   -79.403245   -79.403245 
Loop time of 5673.16 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1575.878 hours/ns, 0.176 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5672.7     | 5672.7     | 5672.7     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049918   | 0.049918   | 0.049918   |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40636    | 0.40636    | 0.40636    |   0.0 |  0.01
Other   |            | 0.03106    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7260 ave 7260 max 7260 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:  530558 ave 530558 max 530558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530558
Ave neighs/atom = 66.3197
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 = 273.559552423772, Press = -2.14091562966036
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -42832.476   -42832.476   -43113.049   -43113.049    271.36042    271.36042    163788.73    163788.73   -79.403245   -79.403245 
   17000   -42833.445   -42833.445   -43115.685   -43115.685     272.9718     272.9718    163837.17    163837.17   -227.30431   -227.30431 
Loop time of 5686.64 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1579.623 hours/ns, 0.176 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5686.1     | 5686.1     | 5686.1     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071084   | 0.071084   | 0.071084   |   0.0 |  0.00
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.41745    | 0.41745    | 0.41745    |   0.0 |  0.01
Other   |            | 0.03135    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7249 ave 7249 max 7249 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:  530642 ave 530642 max 530642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530642
Ave neighs/atom = 66.3303
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 = 273.526884611317, Press = -2.27327580054144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -42833.445   -42833.445   -43115.685   -43115.685     272.9718     272.9718    163837.17    163837.17   -227.30431   -227.30431 
   18000   -42828.631   -42828.631   -43113.881   -43113.881    275.88328    275.88328    163903.82    163903.82   -711.30575   -711.30575 
Loop time of 5683.42 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1578.728 hours/ns, 0.176 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5682.8     | 5682.8     | 5682.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10989    | 0.10989    | 0.10989    |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.44597    | 0.44597    | 0.44597    |   0.0 |  0.01
Other   |            | 0.03156    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7262 ave 7262 max 7262 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:  530238 ave 530238 max 530238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530238
Ave neighs/atom = 66.2798
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 = 273.392785067235, Press = -2.21204613642942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -42828.631   -42828.631   -43113.881   -43113.881    275.88328    275.88328    163903.82    163903.82   -711.30575   -711.30575 
   19000   -42833.724   -42833.724   -43117.588   -43117.588    274.54269    274.54269    163908.32    163908.32   -651.30098   -651.30098 
Loop time of 5737.84 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1593.845 hours/ns, 0.174 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5737.4     | 5737.4     | 5737.4     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0505     | 0.0505     | 0.0505     |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.38086    | 0.38086    | 0.38086    |   0.0 |  0.01
Other   |            | 0.03151    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7231 ave 7231 max 7231 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:  529654 ave 529654 max 529654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529654
Ave neighs/atom = 66.2067
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 = 273.327436267133, Press = -1.64851242745235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -42833.724   -42833.724   -43117.588   -43117.588    274.54269    274.54269    163908.32    163908.32   -651.30098   -651.30098 
   20000   -42829.193   -42829.193   -43116.832   -43116.832    278.19404    278.19404    163910.72    163910.72   -680.23261   -680.23261 
Loop time of 6650.06 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.013 ns/day, 1847.239 hours/ns, 0.150 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6649.4     | 6649.4     | 6649.4     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050278   | 0.050278   | 0.050278   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.60621    | 0.60621    | 0.60621    |   0.0 |  0.01
Other   |            | 0.05115    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7225 ave 7225 max 7225 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:  529624 ave 529624 max 529624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529624
Ave neighs/atom = 66.203
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 = 273.312828353382, Press = -1.45028122961035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -42829.193   -42829.193   -43116.832   -43116.832    278.19404    278.19404    163910.72    163910.72   -680.23261   -680.23261 
   21000   -42828.282   -42828.282   -43110.677   -43110.677    273.12182    273.12182    163867.41    163867.41   -455.94233   -455.94233 
Loop time of 7264.88 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.012 ns/day, 2018.022 hours/ns, 0.138 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7264       | 7264       | 7264       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12999    | 0.12999    | 0.12999    |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.56776    | 0.56776    | 0.56776    |   0.0 |  0.01
Other   |            | 0.1372     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7240 ave 7240 max 7240 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:  529932 ave 529932 max 529932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529932
Ave neighs/atom = 66.2415
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 = 273.238436234262, Press = -1.04657365939733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -42828.282   -42828.282   -43110.677   -43110.677    273.12182    273.12182    163867.41    163867.41   -455.94233   -455.94233 
   22000   -42835.898   -42835.898   -43115.288   -43115.288    270.21566    270.21566    163775.04    163775.04   -34.945432   -34.945432 
Loop time of 6886.05 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.013 ns/day, 1912.793 hours/ns, 0.145 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6885.4     | 6885.4     | 6885.4     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08965    | 0.08965    | 0.08965    |   0.0 |  0.00
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.52721    | 0.52721    | 0.52721    |   0.0 |  0.01
Other   |            | 0.05147    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7235 ave 7235 max 7235 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:  529724 ave 529724 max 529724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529724
Ave neighs/atom = 66.2155
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 = 273.186601263815, Press = -1.01224051596309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -42835.898   -42835.898   -43115.288   -43115.288    270.21566    270.21566    163775.04    163775.04   -34.945432   -34.945432 
   23000   -42826.673   -42826.673   -43111.135   -43111.135     275.1208     275.1208    163801.67    163801.67   0.55742691   0.55742691 
Loop time of 6880.79 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.013 ns/day, 1911.332 hours/ns, 0.145 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6880.2     | 6880.2     | 6880.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14493    | 0.14493    | 0.14493    |   0.0 |  0.00
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.39186    | 0.39186    | 0.39186    |   0.0 |  0.01
Other   |            | 0.07104    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7217 ave 7217 max 7217 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:  530624 ave 530624 max 530624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530624
Ave neighs/atom = 66.328
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 = 273.145009429395, Press = -1.12324856117994
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -42826.673   -42826.673   -43111.135   -43111.135     275.1208     275.1208    163801.67    163801.67   0.55742691   0.55742691 
   24000   -42833.315   -42833.315   -43113.622   -43113.622    271.10264    271.10264    163795.23    163795.23   -30.649284   -30.649284 
Loop time of 6836.78 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.013 ns/day, 1899.106 hours/ns, 0.146 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6836.2     | 6836.2     | 6836.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070203   | 0.070203   | 0.070203   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.47842    | 0.47842    | 0.47842    |   0.0 |  0.01
Other   |            | 0.03109    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7184 ave 7184 max 7184 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:  530968 ave 530968 max 530968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530968
Ave neighs/atom = 66.371
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 = 273.076417519223, Press = -0.887140726876752
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -42833.315   -42833.315   -43113.622   -43113.622    271.10264    271.10264    163795.23    163795.23   -30.649284   -30.649284 
   25000   -42829.773   -42829.773   -43110.737   -43110.737    271.73745    271.73745    163765.23    163765.23    90.752426    90.752426 
Loop time of 6167.1 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.014 ns/day, 1713.083 hours/ns, 0.162 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6166.6     | 6166.6     | 6166.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099966   | 0.099966   | 0.099966   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.36787    | 0.36787    | 0.36787    |   0.0 |  0.01
Other   |            | 0.05109    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7263 ave 7263 max 7263 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:  530858 ave 530858 max 530858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530858
Ave neighs/atom = 66.3572
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 = 273.075117919655, Press = -0.30371775161733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -42829.773   -42829.773   -43110.737   -43110.737    271.73745    271.73745    163765.23    163765.23    90.752426    90.752426 
   26000   -42834.308   -42834.308   -43114.228   -43114.228    270.72863    270.72863    163706.39    163706.39    355.24704    355.24704 
Loop time of 5564.73 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1545.758 hours/ns, 0.180 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5564.2     | 5564.2     | 5564.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058706   | 0.058706   | 0.058706   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39643    | 0.39643    | 0.39643    |   0.0 |  0.01
Other   |            | 0.05077    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7202 ave 7202 max 7202 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:  530644 ave 530644 max 530644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530644
Ave neighs/atom = 66.3305
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
163777.765000106

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0