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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.878984525799751*${_u_distance}
variable latticeconst_converted equal 3.878984525799751*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.87898452579975
Lattice spacing in x,y,z = 3.87898 3.87898 3.87898
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.7898 38.7898 38.7898)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.020503 secs

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Pd__MO_066802556726_001
pair_coeff    * * Pd
mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58365.2219375787    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58365.2219375787/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58365.2219375787/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58365.2219375787/(1*1*${_u_distance})
variable      V0_metal equal 58365.2219375787/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58365.2219375787*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58365.2219375787 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 = 7.35743
  ghost atom cutoff = 7.35743
  binsize = 3.67871, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.35743
      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   -15449.274   -15449.274   -15600.806   -15600.806       293.15       293.15    58365.222    58365.222     2773.165     2773.165 
    1000   -15280.388   -15280.388   -15436.267   -15436.267    301.55887    301.55887    59390.235    59390.235    314.15702    314.15702 
Loop time of 67.9806 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.271 ns/day, 18.884 hours/ns, 14.710 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.468     | 67.468     | 67.468     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079379   | 0.079379   | 0.079379   |   0.0 |  0.12
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.39392    | 0.39392    | 0.39392    |   0.0 |  0.58
Other   |            | 0.03977    |            |       |  0.06

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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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 
    1000   -15280.388   -15280.388   -15436.267   -15436.267    301.55887    301.55887    59390.235    59390.235    314.15702    314.15702 
    2000   -15299.253   -15299.253   -15446.638   -15446.638    285.12649    285.12649    59333.529    59333.529     52.98762     52.98762 
Loop time of 71.1502 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.214 ns/day, 19.764 hours/ns, 14.055 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.578     | 70.578     | 70.578     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11871    | 0.11871    | 0.11871    |   0.0 |  0.17
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.41447    | 0.41447    | 0.41447    |   0.0 |  0.58
Other   |            | 0.03942    |            |       |  0.06

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:  477820 ave 477820 max 477820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477820
Ave neighs/atom = 119.455
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   -15299.253   -15299.253   -15446.638   -15446.638    285.12649    285.12649    59333.529    59333.529     52.98762     52.98762 
    3000   -15285.312   -15285.312   -15441.954   -15441.954    303.03281    303.03281    59339.833    59339.833    957.68837    957.68837 
Loop time of 69.6637 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.240 ns/day, 19.351 hours/ns, 14.355 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.949     | 68.949     | 68.949     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099125   | 0.099125   | 0.099125   |   0.0 |  0.14
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.49549    | 0.49549    | 0.49549    |   0.0 |  0.71
Other   |            | 0.1198     |            |       |  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:  480596 ave 480596 max 480596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480596
Ave neighs/atom = 120.149
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   -15285.312   -15285.312   -15441.954   -15441.954    303.03281    303.03281    59339.833    59339.833    957.68837    957.68837 
    4000   -15297.489   -15297.489   -15444.509   -15444.509    284.42152    284.42152    59371.561    59371.561   -681.72947   -681.72947 
Loop time of 70.5864 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.224 ns/day, 19.607 hours/ns, 14.167 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.898     | 69.898     | 69.898     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079165   | 0.079165   | 0.079165   |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51958    | 0.51958    | 0.51958    |   0.0 |  0.74
Other   |            | 0.08966    |            |       |  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:  480172 ave 480172 max 480172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480172
Ave neighs/atom = 120.043
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   -15297.489   -15297.489   -15444.509   -15444.509    284.42152    284.42152    59371.561    59371.561   -681.72947   -681.72947 
    5000   -15290.311   -15290.311   -15442.532   -15442.532    294.48187    294.48187    59393.597    59393.597   -870.86219   -870.86219 
Loop time of 68.6606 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.258 ns/day, 19.072 hours/ns, 14.564 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.275     | 68.275     | 68.275     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069232   | 0.069232   | 0.069232   |   0.0 |  0.10
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27604    | 0.27604    | 0.27604    |   0.0 |  0.40
Other   |            | 0.03976    |            |       |  0.06

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:  479152 ave 479152 max 479152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479152
Ave neighs/atom = 119.788
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 = 296.450819649081, Press = 235.031308213291
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   -15290.311   -15290.311   -15442.532   -15442.532    294.48187    294.48187    59393.597    59393.597   -870.86219   -870.86219 
    6000   -15295.776   -15295.776   -15445.751   -15445.751    290.13689    290.13689    59333.089    59333.089     313.6671     313.6671 
Loop time of 68.8686 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.255 ns/day, 19.130 hours/ns, 14.520 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.391     | 68.391     | 68.391     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058888   | 0.058888   | 0.058888   |   0.0 |  0.09
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.35946    | 0.35946    | 0.35946    |   0.0 |  0.52
Other   |            | 0.05945    |            |       |  0.09

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:  478558 ave 478558 max 478558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 478558
Ave neighs/atom = 119.639
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 = 293.420451717071, Press = 11.0831142709899
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   -15295.776   -15295.776   -15445.751   -15445.751    290.13689    290.13689    59333.089    59333.089     313.6671     313.6671 
    7000   -15289.139   -15289.139    -15441.96    -15441.96    295.64377    295.64377     59381.35     59381.35   -389.96491   -389.96491 
Loop time of 67.8537 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.273 ns/day, 18.848 hours/ns, 14.738 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.242     | 67.242     | 67.242     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11894    | 0.11894    | 0.11894    |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41282    | 0.41282    | 0.41282    |   0.0 |  0.61
Other   |            | 0.0795     |            |       |  0.12

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:  480706 ave 480706 max 480706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480706
Ave neighs/atom = 120.177
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 = 293.24777194836, Press = 31.0978790108281
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   -15289.139   -15289.139    -15441.96    -15441.96    295.64377    295.64377     59381.35     59381.35   -389.96491   -389.96491 
    8000   -15294.465   -15294.465   -15445.284   -15445.284    291.76963    291.76963    59344.777    59344.777    103.86264    103.86264 
Loop time of 70.1358 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.232 ns/day, 19.482 hours/ns, 14.258 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.548     | 69.548     | 69.548     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11893    | 0.11893    | 0.11893    |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42975    | 0.42975    | 0.42975    |   0.0 |  0.61
Other   |            | 0.03945    |            |       |  0.06

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:  478306 ave 478306 max 478306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 478306
Ave neighs/atom = 119.576
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 = 293.129476738013, Press = -0.650650646918358
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   -15294.465   -15294.465   -15445.284   -15445.284    291.76963    291.76963    59344.777    59344.777    103.86264    103.86264 
    9000   -15292.885   -15292.885   -15442.695   -15442.695    289.81702    289.81702    59366.286    59366.286   -131.49286   -131.49286 
Loop time of 69.7388 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.239 ns/day, 19.372 hours/ns, 14.339 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.099     | 69.099     | 69.099     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17958    | 0.17958    | 0.17958    |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42011    | 0.42011    | 0.42011    |   0.0 |  0.60
Other   |            | 0.03993    |            |       |  0.06

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:  480162 ave 480162 max 480162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480162
Ave neighs/atom = 120.04
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 = 292.996614746757, Press = 3.46628630726346
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   -15292.885   -15292.885   -15442.695   -15442.695    289.81702    289.81702    59366.286    59366.286   -131.49286   -131.49286 
   10000   -15295.265   -15295.265   -15445.822   -15445.822    291.26281    291.26281    59372.683    59372.683   -846.00251   -846.00251 
Loop time of 66.0459 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.308 ns/day, 18.346 hours/ns, 15.141 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.482     | 65.482     | 65.482     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19959    | 0.19959    | 0.19959    |   0.0 |  0.30
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.34474    | 0.34474    | 0.34474    |   0.0 |  0.52
Other   |            | 0.01946    |            |       |  0.03

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:  479848 ave 479848 max 479848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479848
Ave neighs/atom = 119.962
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 = 292.759026856767, Press = 0.875645445103602
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   -15295.265   -15295.265   -15445.822   -15445.822    291.26281    291.26281    59372.683    59372.683   -846.00251   -846.00251 
   11000    -15288.69    -15288.69   -15444.206   -15444.206    300.85588    300.85588    59400.824    59400.824   -1299.7834   -1299.7834 
Loop time of 66.0893 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.307 ns/day, 18.358 hours/ns, 15.131 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.653     | 65.653     | 65.653     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078561   | 0.078561   | 0.078561   |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3181     | 0.3181     | 0.3181     |   0.0 |  0.48
Other   |            | 0.03948    |            |       |  0.06

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:  479668 ave 479668 max 479668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479668
Ave neighs/atom = 119.917
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 = 293.035762585347, Press = 6.14155926441068
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    -15288.69    -15288.69   -15444.206   -15444.206    300.85588    300.85588    59400.824    59400.824   -1299.7834   -1299.7834 
   12000   -15293.798   -15293.798    -15444.42    -15444.42    291.38772    291.38772    59359.787    59359.787   -245.14153   -245.14153 
Loop time of 65.7408 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.314 ns/day, 18.261 hours/ns, 15.211 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.203     | 65.203     | 65.203     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099244   | 0.099244   | 0.099244   |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38917    | 0.38917    | 0.38917    |   0.0 |  0.59
Other   |            | 0.04982    |            |       |  0.08

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:  479084 ave 479084 max 479084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479084
Ave neighs/atom = 119.771
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 = 292.946933053101, Press = 1.5843836243247
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   -15293.798   -15293.798    -15444.42    -15444.42    291.38772    291.38772    59359.787    59359.787   -245.14153   -245.14153 
   13000   -15287.858   -15287.858   -15441.429   -15441.429    297.09393    297.09393    59326.971    59326.971    1303.4583    1303.4583 
Loop time of 67.839 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.274 ns/day, 18.844 hours/ns, 14.741 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.334     | 67.334     | 67.334     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10941    | 0.10941    | 0.10941    |   0.0 |  0.16
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35564    | 0.35564    | 0.35564    |   0.0 |  0.52
Other   |            | 0.03973    |            |       |  0.06

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:  479594 ave 479594 max 479594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479594
Ave neighs/atom = 119.898
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 = 293.022081074761, Press = 9.31732607912702
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   -15287.858   -15287.858   -15441.429   -15441.429    297.09393    297.09393    59326.971    59326.971    1303.4583    1303.4583 
   14000   -15294.179   -15294.179   -15445.349   -15445.349    292.44898    292.44898    59391.303    59391.303   -1250.3483   -1250.3483 
Loop time of 73.1062 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.182 ns/day, 20.307 hours/ns, 13.679 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.486     | 72.486     | 72.486     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058991   | 0.058991   | 0.058991   |   0.0 |  0.08
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48039    | 0.48039    | 0.48039    |   0.0 |  0.66
Other   |            | 0.08061    |            |       |  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:  480242 ave 480242 max 480242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480242
Ave neighs/atom = 120.061
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 = 293.221137833823, Press = 0.726428816614656
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   -15294.179   -15294.179   -15445.349   -15445.349    292.44898    292.44898    59391.303    59391.303   -1250.3483   -1250.3483 
   15000   -15290.999   -15290.999   -15443.202   -15443.202    294.44693    294.44693    59438.939    59438.939   -2295.4721   -2295.4721 
Loop time of 78.0224 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.107 ns/day, 21.673 hours/ns, 12.817 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.416     | 77.416     | 77.416     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15968    | 0.15968    | 0.15968    |   0.0 |  0.20
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.36681    | 0.36681    | 0.36681    |   0.0 |  0.47
Other   |            | 0.07995    |            |       |  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:  479452 ave 479452 max 479452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479452
Ave neighs/atom = 119.863
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 = 293.239403961584, Press = 5.11760004486448
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   -15290.999   -15290.999   -15443.202   -15443.202    294.44693    294.44693    59438.939    59438.939   -2295.4721   -2295.4721 
   16000   -15295.197   -15295.197   -15444.234   -15444.234    288.32264    288.32264    59311.978    59311.978    1240.3617    1240.3617 
Loop time of 77.7024 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.112 ns/day, 21.584 hours/ns, 12.870 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.162     | 77.162     | 77.162     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10922    | 0.10922    | 0.10922    |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41168    | 0.41168    | 0.41168    |   0.0 |  0.53
Other   |            | 0.01983    |            |       |  0.03

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:  477070 ave 477070 max 477070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477070
Ave neighs/atom = 119.267
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.103659340432, Press = 5.30056990599719
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   -15295.197   -15295.197   -15444.234   -15444.234    288.32264    288.32264    59311.978    59311.978    1240.3617    1240.3617 
   17000   -15291.811   -15291.811   -15442.801   -15442.801    292.10048    292.10048    59316.968    59316.968      1260.33      1260.33 
Loop time of 77.693 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.112 ns/day, 21.581 hours/ns, 12.871 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.053     | 77.053     | 77.053     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11939    | 0.11939    | 0.11939    |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48143    | 0.48143    | 0.48143    |   0.0 |  0.62
Other   |            | 0.03949    |            |       |  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:  481294 ave 481294 max 481294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481294
Ave neighs/atom = 120.323
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 = 292.908353689292, Press = -1.53340043435601
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   -15291.811   -15291.811   -15442.801   -15442.801    292.10048    292.10048    59316.968    59316.968      1260.33      1260.33 
   18000   -15294.805   -15294.805   -15444.697   -15444.697    289.97493    289.97493    59280.848    59280.848    2088.2116    2088.2116 
Loop time of 79.169 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.091 ns/day, 21.991 hours/ns, 12.631 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.549     | 78.549     | 78.549     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059379   | 0.059379   | 0.059379   |   0.0 |  0.08
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.52128    | 0.52128    | 0.52128    |   0.0 |  0.66
Other   |            | 0.03971    |            |       |  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:  480532 ave 480532 max 480532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480532
Ave neighs/atom = 120.133
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.910803224394, Press = -0.683181888902447
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   -15294.805   -15294.805   -15444.697   -15444.697    289.97493    289.97493    59280.848    59280.848    2088.2116    2088.2116 
   19000   -15291.987   -15291.987   -15442.365   -15442.365    290.91563    290.91563    59357.187    59357.187    265.34126    265.34126 
Loop time of 77.6004 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.113 ns/day, 21.556 hours/ns, 12.887 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.008     | 77.008     | 77.008     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13902    | 0.13902    | 0.13902    |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41353    | 0.41353    | 0.41353    |   0.0 |  0.53
Other   |            | 0.03943    |            |       |  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:  481774 ave 481774 max 481774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481774
Ave neighs/atom = 120.444
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 = 292.865575824013, Press = -0.0462957119009937
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   -15291.987   -15291.987   -15442.365   -15442.365    290.91563    290.91563    59357.187    59357.187    265.34126    265.34126 
   20000   -15283.636   -15283.636   -15437.554   -15437.554    297.76432    297.76432    59389.165    59389.165    199.53599    199.53599 
Loop time of 74.0017 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.168 ns/day, 20.556 hours/ns, 13.513 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.424     | 73.424     | 73.424     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11978    | 0.11978    | 0.11978    |   0.0 |  0.16
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.37801    | 0.37801    | 0.37801    |   0.0 |  0.51
Other   |            | 0.07969    |            |       |  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:  479686 ave 479686 max 479686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479686
Ave neighs/atom = 119.921
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 = 293.035595540391, Press = -0.467788343026967
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   -15283.636   -15283.636   -15437.554   -15437.554    297.76432    297.76432    59389.165    59389.165    199.53599    199.53599 
   21000   -15295.367   -15295.367     -15445.7     -15445.7    290.82841    290.82841    59317.368    59317.368    790.13798    790.13798 
Loop time of 72.9008 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.185 ns/day, 20.250 hours/ns, 13.717 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.423     | 72.423     | 72.423     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078628   | 0.078628   | 0.078628   |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35888    | 0.35888    | 0.35888    |   0.0 |  0.49
Other   |            | 0.03981    |            |       |  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:  477972 ave 477972 max 477972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477972
Ave neighs/atom = 119.493
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 = 293.102670982086, Press = -0.603188427052937
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 
   21000   -15295.367   -15295.367     -15445.7     -15445.7    290.82841    290.82841    59317.368    59317.368    790.13798    790.13798 
   22000   -15296.534   -15296.534   -15445.448   -15445.448    288.08378    288.08378    59359.788    59359.788   -495.02583   -495.02583 
Loop time of 66.1296 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.307 ns/day, 18.369 hours/ns, 15.122 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.473     | 65.473     | 65.473     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12973    | 0.12973    | 0.12973    |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.48123    | 0.48123    | 0.48123    |   0.0 |  0.73
Other   |            | 0.04563    |            |       |  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:  481044 ave 481044 max 481044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481044
Ave neighs/atom = 120.261
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.088574102786, Press = 2.06610104984567
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 
   22000   -15296.534   -15296.534   -15445.448   -15445.448    288.08378    288.08378    59359.788    59359.788   -495.02583   -495.02583 
   23000    -15291.14    -15291.14   -15442.261   -15442.261     292.3544     292.3544    59368.632    59368.632   -147.02258   -147.02258 
Loop time of 59.2558 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.458 ns/day, 16.460 hours/ns, 16.876 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.833     | 58.833     | 58.833     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080056   | 0.080056   | 0.080056   |   0.0 |  0.14
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.32301    | 0.32301    | 0.32301    |   0.0 |  0.55
Other   |            | 0.0199     |            |       |  0.03

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:  479804 ave 479804 max 479804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479804
Ave neighs/atom = 119.951
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 = 293.049166489554, Press = 1.57135849561056
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 
   23000    -15291.14    -15291.14   -15442.261   -15442.261     292.3544     292.3544    59368.632    59368.632   -147.02258   -147.02258 
   24000   -15293.317   -15293.317   -15444.361   -15444.361    292.20471    292.20471    59334.535    59334.535    579.51902    579.51902 
Loop time of 58.9753 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.465 ns/day, 16.382 hours/ns, 16.956 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.543     | 58.543     | 58.543     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039545   | 0.039545   | 0.039545   |   0.0 |  0.07
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33329    | 0.33329    | 0.33329    |   0.0 |  0.57
Other   |            | 0.05979    |            |       |  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:  479204 ave 479204 max 479204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479204
Ave neighs/atom = 119.801
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
59356.8772944013

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0