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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.063553899526596*${_u_distance}
variable latticeconst_converted equal 4.063553899526596*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0635538995266
Lattice spacing in x,y,z = 4.06355 4.06355 4.06355
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.6355 40.6355 40.6355)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000454903 secs

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

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67099.3130554549    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67099.3130554549/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67099.3130554549/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67099.3130554549/(1*1*${_u_distance})
variable      V0_metal equal 67099.3130554549/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67099.3130554549*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67099.3130554549 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.61876
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11689.934   -11689.934   -11841.467   -11841.467       293.15       293.15    67099.313    67099.313     2412.161     2412.161 
    1000   -11517.727   -11517.727   -11673.764   -11673.764    301.86338    301.86338      68663.3      68663.3   -238.23318   -238.23318 
Loop time of 119.218 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.725 ns/day, 33.116 hours/ns, 8.388 timesteps/s
21.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.78     | 117.78     | 117.78     |   0.0 | 98.80
Neigh   | 0.054232   | 0.054232   | 0.054232   |   0.0 |  0.05
Comm    | 0.26974    | 0.26974    | 0.26974    |   0.0 |  0.23
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.90957    | 0.90957    | 0.90957    |   0.0 |  0.76
Other   |            | 0.1999     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  414884 ave 414884 max 414884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414884
Ave neighs/atom = 103.721
Neighbor list builds = 1
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11517.727   -11517.727   -11673.764   -11673.764    301.86338    301.86338      68663.3      68663.3   -238.23318   -238.23318 
    2000   -11539.417   -11539.417   -11685.807   -11685.807    283.20243    283.20243    68547.322    68547.322   -155.28727   -155.28727 
Loop time of 127.298 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.679 ns/day, 35.360 hours/ns, 7.856 timesteps/s
21.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.32     | 126.32     | 126.32     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24782    | 0.24782    | 0.24782    |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.54557    | 0.54557    | 0.54557    |   0.0 |  0.43
Other   |            | 0.1799     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  414842 ave 414842 max 414842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414842
Ave neighs/atom = 103.71
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11539.417   -11539.417   -11685.807   -11685.807    283.20243    283.20243    68547.322    68547.322   -155.28727   -155.28727 
    3000   -11527.316   -11527.316   -11681.021   -11681.021    297.35313    297.35313    68506.113    68506.113    1133.1569    1133.1569 
Loop time of 127.091 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.680 ns/day, 35.303 hours/ns, 7.868 timesteps/s
21.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.98     | 125.98     | 125.98     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18801    | 0.18801    | 0.18801    |   0.0 |  0.15
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.78389    | 0.78389    | 0.78389    |   0.0 |  0.62
Other   |            | 0.1395     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416090 ave 416090 max 416090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416090
Ave neighs/atom = 104.022
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11527.316   -11527.316   -11681.021   -11681.021    297.35313    297.35313    68506.113    68506.113    1133.1569    1133.1569 
    4000   -11532.144   -11532.144   -11683.875   -11683.875    293.53387    293.53387    68576.655    68576.655   -209.20047   -209.20047 
Loop time of 126.959 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.681 ns/day, 35.266 hours/ns, 7.877 timesteps/s
21.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.1      | 126.1      | 126.1      |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2683     | 0.2683     | 0.2683     |   0.0 |  0.21
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.5344     | 0.5344     | 0.5344     |   0.0 |  0.42
Other   |            | 0.05946    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  417198 ave 417198 max 417198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417198
Ave neighs/atom = 104.299
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11532.144   -11532.144   -11683.875   -11683.875    293.53387    293.53387    68576.655    68576.655   -209.20047   -209.20047 
    5000   -11532.223   -11532.223   -11683.701   -11683.701    293.04446    293.04446    68633.706    68633.706   -1009.4231   -1009.4231 
Loop time of 130.657 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.661 ns/day, 36.293 hours/ns, 7.654 timesteps/s
21.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.39     | 129.39     | 129.39     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28142    | 0.28142    | 0.28142    |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.83769    | 0.83769    | 0.83769    |   0.0 |  0.64
Other   |            | 0.15       |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  415260 ave 415260 max 415260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415260
Ave neighs/atom = 103.815
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.330068201002, Press = 474.767170819499
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11532.223   -11532.223   -11683.701   -11683.701    293.04446    293.04446    68633.706    68633.706   -1009.4231   -1009.4231 
    6000    -11530.33    -11530.33   -11683.873   -11683.873    297.04063    297.04063    68606.626    68606.626   -636.97084   -636.97084 
Loop time of 124.359 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.695 ns/day, 34.544 hours/ns, 8.041 timesteps/s
21.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.25     | 123.25     | 123.25     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2189     | 0.2189     | 0.2189     |   0.0 |  0.18
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.84449    | 0.84449    | 0.84449    |   0.0 |  0.68
Other   |            | 0.04522    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  414372 ave 414372 max 414372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414372
Ave neighs/atom = 103.593
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.215554376203, Press = 28.5491677751056
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -11530.33    -11530.33   -11683.873   -11683.873    297.04063    297.04063    68606.626    68606.626   -636.97084   -636.97084 
    7000   -11534.289   -11534.289   -11684.792   -11684.792    291.15744    291.15744    68504.613    68504.613    642.26842    642.26842 
Loop time of 124.478 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.694 ns/day, 34.577 hours/ns, 8.034 timesteps/s
21.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.58     | 123.58     | 123.58     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11816    | 0.11816    | 0.11816    |   0.0 |  0.09
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.6497     | 0.6497     | 0.6497     |   0.0 |  0.52
Other   |            | 0.1296     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  414972 ave 414972 max 414972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414972
Ave neighs/atom = 103.743
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.150771129663, Press = 25.1081391534555
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11534.289   -11534.289   -11684.792   -11684.792    291.15744    291.15744    68504.613    68504.613    642.26842    642.26842 
    8000   -11530.035   -11530.035   -11679.102   -11679.102    288.38087    288.38087    68551.532    68551.532    673.37454    673.37454 
Loop time of 122.709 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.704 ns/day, 34.086 hours/ns, 8.149 timesteps/s
21.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.5      | 121.5      | 121.5      |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20781    | 0.20781    | 0.20781    |   0.0 |  0.17
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.76828    | 0.76828    | 0.76828    |   0.0 |  0.63
Other   |            | 0.2294     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416770 ave 416770 max 416770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416770
Ave neighs/atom = 104.192
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.028946116623, Press = 4.73152389623824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11530.035   -11530.035   -11679.102   -11679.102    288.38087    288.38087    68551.532    68551.532    673.37454    673.37454 
    9000    -11535.99    -11535.99   -11685.799   -11685.799    289.81508    289.81508    68565.078    68565.078   -286.76081   -286.76081 
Loop time of 124.961 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.711 hours/ns, 8.003 timesteps/s
21.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124        | 124        | 124        |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11826    | 0.11826    | 0.11826    |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.77953    | 0.77953    | 0.77953    |   0.0 |  0.62
Other   |            | 0.05936    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416376 ave 416376 max 416376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416376
Ave neighs/atom = 104.094
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.711236676015, Press = 2.93739540474553
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -11535.99    -11535.99   -11685.799   -11685.799    289.81508    289.81508    68565.078    68565.078   -286.76081   -286.76081 
   10000   -11526.608   -11526.608   -11680.132   -11680.132     297.0032     297.0032    68527.353    68527.353    993.86966    993.86966 
Loop time of 124.07 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.696 ns/day, 34.464 hours/ns, 8.060 timesteps/s
21.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.7      | 122.7      | 122.7      |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27811    | 0.27811    | 0.27811    |   0.0 |  0.22
Output  | 0.034517   | 0.034517   | 0.034517   |   0.0 |  0.03
Modify  | 0.81752    | 0.81752    | 0.81752    |   0.0 |  0.66
Other   |            | 0.2392     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  415322 ave 415322 max 415322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415322
Ave neighs/atom = 103.831
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.847015115707, Press = 6.11407681994124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11526.608   -11526.608   -11680.132   -11680.132     297.0032     297.0032    68527.353    68527.353    993.86966    993.86966 
   11000   -11530.977   -11530.977   -11682.104   -11682.104    292.36605    292.36605    68668.248    68668.248   -1290.5946   -1290.5946 
Loop time of 123.583 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.699 ns/day, 34.329 hours/ns, 8.092 timesteps/s
21.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.38     | 122.38     | 122.38     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18795    | 0.18795    | 0.18795    |   0.0 |  0.15
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.81798    | 0.81798    | 0.81798    |   0.0 |  0.66
Other   |            | 0.1995     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  417002 ave 417002 max 417002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417002
Ave neighs/atom = 104.251
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.130675451846, Press = 7.442260420176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11530.977   -11530.977   -11682.104   -11682.104    292.36605    292.36605    68668.248    68668.248   -1290.5946   -1290.5946 
   12000   -11532.436   -11532.436   -11685.303   -11685.303    295.73174    295.73174    68512.614    68512.614    515.22273    515.22273 
Loop time of 124.412 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.694 ns/day, 34.559 hours/ns, 8.038 timesteps/s
21.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.54     | 123.54     | 123.54     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22813    | 0.22813    | 0.22813    |   0.0 |  0.18
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.58788    | 0.58788    | 0.58788    |   0.0 |  0.47
Other   |            | 0.0592     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  413560 ave 413560 max 413560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413560
Ave neighs/atom = 103.39
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 = 292.889214006453, Press = 2.26356959352529
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11532.436   -11532.436   -11685.303   -11685.303    295.73174    295.73174    68512.614    68512.614    515.22273    515.22273 
   13000   -11530.324   -11530.324   -11682.359   -11682.359    294.12086    294.12086    68635.714    68635.714   -893.70726   -893.70726 
Loop time of 116.646 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.741 ns/day, 32.402 hours/ns, 8.573 timesteps/s
22.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.59     | 115.59     | 115.59     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18757    | 0.18757    | 0.18757    |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.69747    | 0.69747    | 0.69747    |   0.0 |  0.60
Other   |            | 0.1693     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416982 ave 416982 max 416982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416982
Ave neighs/atom = 104.246
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 = 292.863176682892, Press = 4.56082765010097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11530.324   -11530.324   -11682.359   -11682.359    294.12086    294.12086    68635.714    68635.714   -893.70726   -893.70726 
   14000   -11530.071   -11530.071   -11681.584   -11681.584     293.1115     293.1115    68500.137    68500.137    1051.2866    1051.2866 
Loop time of 112.086 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.771 ns/day, 31.135 hours/ns, 8.922 timesteps/s
23.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.29     | 111.29     | 111.29     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17766    | 0.17766    | 0.17766    |   0.0 |  0.16
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.55829    | 0.55829    | 0.55829    |   0.0 |  0.50
Other   |            | 0.05936    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  414302 ave 414302 max 414302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414302
Ave neighs/atom = 103.576
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.914194335286, Press = 1.96409601119542
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11530.071   -11530.071   -11681.584   -11681.584     293.1115     293.1115    68500.137    68500.137    1051.2866    1051.2866 
   15000    -11533.36    -11533.36   -11683.857   -11683.857    291.14848    291.14848    68668.306    68668.306   -1585.7416   -1585.7416 
Loop time of 110.414 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.783 ns/day, 30.671 hours/ns, 9.057 timesteps/s
24.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.15     | 109.15     | 109.15     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15806    | 0.15806    | 0.15806    |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.99873    | 0.99873    | 0.99873    |   0.0 |  0.90
Other   |            | 0.1095     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  417598 ave 417598 max 417598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417598
Ave neighs/atom = 104.4
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.924652481563, Press = 2.37995515412684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -11533.36    -11533.36   -11683.857   -11683.857    291.14848    291.14848    68668.306    68668.306   -1585.7416   -1585.7416 
   16000   -11530.775   -11530.775   -11682.751   -11682.751    294.00905    294.00905    68524.343    68524.343    625.85901    625.85901 
Loop time of 108.992 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.793 ns/day, 30.276 hours/ns, 9.175 timesteps/s
24.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.05     | 108.05     | 108.05     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23792    | 0.23792    | 0.23792    |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.62786    | 0.62786    | 0.62786    |   0.0 |  0.58
Other   |            | 0.07936    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  413570 ave 413570 max 413570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413570
Ave neighs/atom = 103.392
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 = 292.98992637404, Press = 2.91072977121248
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11530.775   -11530.775   -11682.751   -11682.751    294.00905    294.00905    68524.343    68524.343    625.85901    625.85901 
   17000   -11532.322   -11532.322    -11683.42    -11683.42    292.30989    292.30989    68584.977    68584.977   -273.30407   -273.30407 
Loop time of 107.959 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.800 ns/day, 29.988 hours/ns, 9.263 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.91     | 106.91     | 106.91     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24815    | 0.24815    | 0.24815    |   0.0 |  0.23
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.74956    | 0.74956    | 0.74956    |   0.0 |  0.69
Other   |            | 0.04933    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416980 ave 416980 max 416980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416980
Ave neighs/atom = 104.245
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.075926121596, Press = 0.399906504641818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11532.322   -11532.322    -11683.42    -11683.42    292.30989    292.30989    68584.977    68584.977   -273.30407   -273.30407 
   18000   -11532.397   -11532.397   -11684.118   -11684.118    293.51591    293.51591    68486.455    68486.455    1016.4915    1016.4915 
Loop time of 107.781 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.802 ns/day, 29.939 hours/ns, 9.278 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.74     | 106.74     | 106.74     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1885     | 0.1885     | 0.1885     |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.70977    | 0.70977    | 0.70977    |   0.0 |  0.66
Other   |            | 0.1398     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  415668 ave 415668 max 415668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415668
Ave neighs/atom = 103.917
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.090937306953, Press = 4.24566105364353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11532.397   -11532.397   -11684.118   -11684.118    293.51591    293.51591    68486.455    68486.455    1016.4915    1016.4915 
   19000    -11528.86    -11528.86   -11680.657   -11680.657    293.66155    293.66155    68565.711    68565.711    276.27935    276.27935 
Loop time of 108.066 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.800 ns/day, 30.018 hours/ns, 9.254 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.01     | 107.01     | 107.01     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25855    | 0.25855    | 0.25855    |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.63231    | 0.63231    | 0.63231    |   0.0 |  0.59
Other   |            | 0.1699     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  417318 ave 417318 max 417318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417318
Ave neighs/atom = 104.329
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.16156295653, Press = 2.08026552976277
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -11528.86    -11528.86   -11680.657   -11680.657    293.66155    293.66155    68565.711    68565.711    276.27935    276.27935 
   20000   -11532.424   -11532.424   -11684.566   -11684.566    294.32787    294.32787    68536.182    68536.182    256.55018    256.55018 
Loop time of 107.343 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.805 ns/day, 29.817 hours/ns, 9.316 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.54     | 106.54     | 106.54     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21831    | 0.21831    | 0.21831    |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.53899    | 0.53899    | 0.53899    |   0.0 |  0.50
Other   |            | 0.04923    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416060 ave 416060 max 416060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416060
Ave neighs/atom = 104.015
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.230490588838, Press = 3.9834501927005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11532.424   -11532.424   -11684.566   -11684.566    294.32787    294.32787    68536.182    68536.182    256.55018    256.55018 
   21000   -11528.895   -11528.895   -11678.934   -11678.934    290.25999    290.25999    68594.016    68594.016    107.87126    107.87126 
Loop time of 107.777 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.802 ns/day, 29.938 hours/ns, 9.278 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.85     | 106.85     | 106.85     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097899   | 0.097899   | 0.097899   |   0.0 |  0.09
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.77892    | 0.77892    | 0.77892    |   0.0 |  0.72
Other   |            | 0.04946    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  416288 ave 416288 max 416288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416288
Ave neighs/atom = 104.072
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
68566.0140017772

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0