# 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 4.8265378177165985*${_u_distance}
variable latticeconst_converted equal 4.8265378177165985*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.8265378177166
Lattice spacing in x,y,z = 4.82654 4.82654 4.82654
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (48.2654 48.2654 48.2654)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000355005 secs

variable mass_converted equal 132.90545*${_u_mass}
variable mass_converted equal 132.90545*1

# specify which KIM Model to use
pair_style eim
pair_coeff * * Li Na K Rb Cs F Cl Br I ./SM_259779394709_000-files/b'ffield_KIM.eim' Cs
Reading potential file ./SM_259779394709_000-files/b'ffield_KIM.eim' with DATE: 2010-08-31
mass          1 ${mass_converted}
mass          1 132.90545

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 112436.453933059    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 112436.453933059/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 112436.453933059/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 112436.453933059/(1*1*${_u_distance})
variable      V0_metal equal 112436.453933059/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 112436.453933059*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 112436.453933059 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 = 9.6064
  ghost atom cutoff = 9.6064
  binsize = 4.8032, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eim, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1403.9545   -1403.9545   -1479.7019   -1479.7019       293.15       293.15    112436.45    112436.45    719.58158    719.58158 
    1000   -1323.7017   -1323.7017    -1403.802    -1403.802     309.9962     309.9962    116480.99    116480.99   -75.035587   -75.035587 
Loop time of 13.4091 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.443 ns/day, 3.725 hours/ns, 74.576 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.971     | 12.971     | 12.971     |   0.0 | 96.74
Neigh   | 0.033045   | 0.033045   | 0.033045   |   0.0 |  0.25
Comm    | 0.032408   | 0.032408   | 0.032408   |   0.0 |  0.24
Output  | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 |   0.0 |  0.00
Modify  | 0.36055    | 0.36055    | 0.36055    |   0.0 |  2.69
Other   |            | 0.01162    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3223 ave 3223 max 3223 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60033 ave 60033 max 60033 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 60033
Ave neighs/atom = 30.0165
Neighbor list builds = 3
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) = 3.446 | 3.446 | 3.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1323.7017   -1323.7017    -1403.802    -1403.802     309.9962     309.9962    116480.99    116480.99   -75.035587   -75.035587 
    2000   -1343.5291   -1343.5291   -1418.0148   -1418.0148    288.26739    288.26739    116217.71    116217.71    92.956993    92.956993 
Loop time of 16.5202 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.230 ns/day, 4.589 hours/ns, 60.532 timesteps/s
22.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.929     | 15.929     | 15.929     |   0.0 | 96.42
Neigh   | 0.0096526  | 0.0096526  | 0.0096526  |   0.0 |  0.06
Comm    | 0.114      | 0.114      | 0.114      |   0.0 |  0.69
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42506    | 0.42506    | 0.42506    |   0.0 |  2.57
Other   |            | 0.04224    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3358 ave 3358 max 3358 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60566 ave 60566 max 60566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 60566
Ave neighs/atom = 30.283
Neighbor list builds = 4
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) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1343.5291   -1343.5291   -1418.0148   -1418.0148    288.26739    288.26739    116217.71    116217.71    92.956993    92.956993 
    3000   -1345.8409   -1345.8409    -1421.657    -1421.657    293.41635    293.41635    116556.88    116556.88    171.68731    171.68731 
Loop time of 15.8912 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.437 ns/day, 4.414 hours/ns, 62.928 timesteps/s
23.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.137     | 15.137     | 15.137     |   0.0 | 95.26
Neigh   | 0.058993   | 0.058993   | 0.058993   |   0.0 |  0.37
Comm    | 0.053396   | 0.053396   | 0.053396   |   0.0 |  0.34
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.55933    | 0.55933    | 0.55933    |   0.0 |  3.52
Other   |            | 0.08225    |            |       |  0.52

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3380 ave 3380 max 3380 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    60963 ave 60963 max 60963 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 60963
Ave neighs/atom = 30.4815
Neighbor list builds = 4
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) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1345.8409   -1345.8409    -1421.657    -1421.657    293.41635    293.41635    116556.88    116556.88    171.68731    171.68731 
    4000   -1349.1068   -1349.1068   -1424.1767   -1424.1767    290.52844    290.52844    116766.74    116766.74    5.2822368    5.2822368 
Loop time of 16.6825 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.179 ns/day, 4.634 hours/ns, 59.943 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    | 16.274     | 16.274     | 16.274     |   0.0 | 97.55
Neigh   | 0.0079551  | 0.0079551  | 0.0079551  |   0.0 |  0.05
Comm    | 0.11312    | 0.11312    | 0.11312    |   0.0 |  0.68
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.27581    | 0.27581    | 0.27581    |   0.0 |  1.65
Other   |            | 0.01182    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3405 ave 3405 max 3405 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61152 ave 61152 max 61152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61152
Ave neighs/atom = 30.576
Neighbor list builds = 4
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) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1349.1068   -1349.1068   -1424.1767   -1424.1767    290.52844    290.52844    116766.74    116766.74    5.2822368    5.2822368 
    5000   -1364.4057   -1364.4057   -1439.6919   -1439.6919    291.36527    291.36527       116572       116572    -36.76413    -36.76413 
Loop time of 17.0969 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.054 ns/day, 4.749 hours/ns, 58.490 timesteps/s
22.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.633     | 16.633     | 16.633     |   0.0 | 97.28
Neigh   | 0.008846   | 0.008846   | 0.008846   |   0.0 |  0.05
Comm    | 0.063932   | 0.063932   | 0.063932   |   0.0 |  0.37
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.3795     | 0.3795     | 0.3795     |   0.0 |  2.22
Other   |            | 0.01203    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3419 ave 3419 max 3419 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61422 ave 61422 max 61422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61422
Ave neighs/atom = 30.711
Neighbor list builds = 4
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 = 291.965151970092, Press = -162.026639611149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1364.4057   -1364.4057   -1439.6919   -1439.6919    291.36527    291.36527       116572       116572    -36.76413    -36.76413 
    6000   -1378.1824   -1378.1824   -1453.3089   -1453.3089    290.74714    290.74714    116451.68    116451.68   -123.97038   -123.97038 
Loop time of 15.7649 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.481 ns/day, 4.379 hours/ns, 63.432 timesteps/s
23.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.204     | 15.204     | 15.204     |   0.0 | 96.44
Neigh   | 0.037897   | 0.037897   | 0.037897   |   0.0 |  0.24
Comm    | 0.093145   | 0.093145   | 0.093145   |   0.0 |  0.59
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.29814    | 0.29814    | 0.29814    |   0.0 |  1.89
Other   |            | 0.1315     |            |       |  0.83

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3396 ave 3396 max 3396 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    62115 ave 62115 max 62115 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62115
Ave neighs/atom = 31.0575
Neighbor list builds = 4
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 = 295.766070802448, Press = -19.6650574769649
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1378.1824   -1378.1824   -1453.3089   -1453.3089    290.74714    290.74714    116451.68    116451.68   -123.97038   -123.97038 
    7000    -1381.072    -1381.072   -1453.3638   -1453.3638    279.77665    279.77665    116494.55    116494.55   -3.8613119   -3.8613119 
Loop time of 15.6221 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.531 ns/day, 4.339 hours/ns, 64.012 timesteps/s
24.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.95      | 14.95      | 14.95      |   0.0 | 95.70
Neigh   | 0.0383     | 0.0383     | 0.0383     |   0.0 |  0.25
Comm    | 0.11298    | 0.11298    | 0.11298    |   0.0 |  0.72
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.42936    | 0.42936    | 0.42936    |   0.0 |  2.75
Other   |            | 0.09158    |            |       |  0.59

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3399 ave 3399 max 3399 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    62017 ave 62017 max 62017 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62017
Ave neighs/atom = 31.0085
Neighbor list builds = 4
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 = 293.61307176149, Press = -7.8188317303071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -1381.072    -1381.072   -1453.3638   -1453.3638    279.77665    279.77665    116494.55    116494.55   -3.8613119   -3.8613119 
    8000   -1371.8139   -1371.8139   -1447.9056   -1447.9056    294.48271    294.48271    116737.12    116737.12   -114.21989   -114.21989 
Loop time of 16.1118 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.363 ns/day, 4.476 hours/ns, 62.066 timesteps/s
23.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.437     | 15.437     | 15.437     |   0.0 | 95.81
Neigh   | 0.0062029  | 0.0062029  | 0.0062029  |   0.0 |  0.04
Comm    | 0.20302    | 0.20302    | 0.20302    |   0.0 |  1.26
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.42366    | 0.42366    | 0.42366    |   0.0 |  2.63
Other   |            | 0.04178    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3403 ave 3403 max 3403 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61980 ave 61980 max 61980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61980
Ave neighs/atom = 30.99
Neighbor list builds = 3
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 = 293.005883323438, Press = -2.55375366500112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1371.8139   -1371.8139   -1447.9056   -1447.9056    294.48271    294.48271    116737.12    116737.12   -114.21989   -114.21989 
    9000   -1376.3996   -1376.3996   -1452.3247   -1452.3247      293.838      293.838    116565.09    116565.09   -65.024487   -65.024487 
Loop time of 15.928 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.424 ns/day, 4.424 hours/ns, 62.782 timesteps/s
24.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.385     | 15.385     | 15.385     |   0.0 | 96.59
Neigh   | 0.02278    | 0.02278    | 0.02278    |   0.0 |  0.14
Comm    | 0.13415    | 0.13415    | 0.13415    |   0.0 |  0.84
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.34427    | 0.34427    | 0.34427    |   0.0 |  2.16
Other   |            | 0.04219    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3390 ave 3390 max 3390 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61880 ave 61880 max 61880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61880
Ave neighs/atom = 30.94
Neighbor list builds = 3
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 = 293.555435374223, Press = 1.23099582673847
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1376.3996   -1376.3996   -1452.3247   -1452.3247      293.838      293.838    116565.09    116565.09   -65.024487   -65.024487 
   10000   -1375.7034   -1375.7034   -1451.9265   -1451.9265    294.99128    294.99128    116636.25    116636.25    -59.92694    -59.92694 
Loop time of 15.058 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.738 ns/day, 4.183 hours/ns, 66.410 timesteps/s
25.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.499     | 14.499     | 14.499     |   0.0 | 96.29
Neigh   | 0.0063779  | 0.0063779  | 0.0063779  |   0.0 |  0.04
Comm    | 0.053306   | 0.053306   | 0.053306   |   0.0 |  0.35
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.41643    | 0.41643    | 0.41643    |   0.0 |  2.77
Other   |            | 0.08324    |            |       |  0.55

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3401 ave 3401 max 3401 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61954 ave 61954 max 61954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61954
Ave neighs/atom = 30.977
Neighbor list builds = 3
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 = 293.146524437838, Press = 2.70557928797051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1375.7034   -1375.7034   -1451.9265   -1451.9265    294.99128    294.99128    116636.25    116636.25    -59.92694    -59.92694 
   11000   -1378.1414   -1378.1414   -1453.6396   -1453.6396    292.18579    292.18579    116370.15    116370.15    244.82411    244.82411 
Loop time of 15.8756 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.442 ns/day, 4.410 hours/ns, 62.990 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.45      | 15.45      | 15.45      |   0.0 | 97.32
Neigh   | 0.096164   | 0.096164   | 0.096164   |   0.0 |  0.61
Comm    | 0.022875   | 0.022875   | 0.022875   |   0.0 |  0.14
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26537    | 0.26537    | 0.26537    |   0.0 |  1.67
Other   |            | 0.0415     |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3392 ave 3392 max 3392 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    62101 ave 62101 max 62101 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62101
Ave neighs/atom = 31.0505
Neighbor list builds = 3
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 = 292.928096149921, Press = 0.568478597192943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1378.1414   -1378.1414   -1453.6396   -1453.6396    292.18579    292.18579    116370.15    116370.15    244.82411    244.82411 
   12000   -1375.0261   -1375.0261   -1452.7602   -1452.7602    300.83869    300.83869     116550.8     116550.8    39.864035    39.864035 
Loop time of 16.0928 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.369 ns/day, 4.470 hours/ns, 62.140 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    | 15.384     | 15.384     | 15.384     |   0.0 | 95.60
Neigh   | 0.0074248  | 0.0074248  | 0.0074248  |   0.0 |  0.05
Comm    | 0.11436    | 0.11436    | 0.11436    |   0.0 |  0.71
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.57441    | 0.57441    | 0.57441    |   0.0 |  3.57
Other   |            | 0.0123     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3406 ave 3406 max 3406 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61992 ave 61992 max 61992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61992
Ave neighs/atom = 30.996
Neighbor list builds = 3
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 = 293.199252582844, Press = -0.882881484775423
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -1375.0261   -1375.0261   -1452.7602   -1452.7602    300.83869    300.83869     116550.8     116550.8    39.864035    39.864035 
   13000   -1379.2123   -1379.2123   -1454.0499   -1454.0499    289.62945    289.62945    116502.32    116502.32    59.567276    59.567276 
Loop time of 15.0102 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.756 ns/day, 4.170 hours/ns, 66.621 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.496     | 14.496     | 14.496     |   0.0 | 96.57
Neigh   | 0.034539   | 0.034539   | 0.034539   |   0.0 |  0.23
Comm    | 0.14373    | 0.14373    | 0.14373    |   0.0 |  0.96
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29381    | 0.29381    | 0.29381    |   0.0 |  1.96
Other   |            | 0.04226    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3407 ave 3407 max 3407 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    62009 ave 62009 max 62009 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62009
Ave neighs/atom = 31.0045
Neighbor list builds = 2
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 = 293.146497654766, Press = -1.56760642654635
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -1379.2123   -1379.2123   -1454.0499   -1454.0499    289.62945    289.62945    116502.32    116502.32    59.567276    59.567276 
   14000   -1378.7611   -1378.7611   -1453.9452   -1453.9452    290.96995    290.96995    116592.36    116592.36   -153.15157   -153.15157 
Loop time of 14.7256 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.867 ns/day, 4.090 hours/ns, 67.909 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.269     | 14.269     | 14.269     |   0.0 | 96.90
Neigh   | 0.0020571  | 0.0020571  | 0.0020571  |   0.0 |  0.01
Comm    | 0.083099   | 0.083099   | 0.083099   |   0.0 |  0.56
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.35908    | 0.35908    | 0.35908    |   0.0 |  2.44
Other   |            | 0.01261    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3420 ave 3420 max 3420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61982 ave 61982 max 61982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61982
Ave neighs/atom = 30.991
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 = 293.090331625143, Press = -1.80469521419816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -1378.7611   -1378.7611   -1453.9452   -1453.9452    290.96995    290.96995    116592.36    116592.36   -153.15157   -153.15157 
   15000   -1373.8563   -1373.8563   -1450.1307   -1450.1307    295.18964    295.18964     116588.6     116588.6    154.59384    154.59384 
Loop time of 14.5366 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.944 ns/day, 4.038 hours/ns, 68.792 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.966     | 13.966     | 13.966     |   0.0 | 96.07
Neigh   | 0.086017   | 0.086017   | 0.086017   |   0.0 |  0.59
Comm    | 0.083048   | 0.083048   | 0.083048   |   0.0 |  0.57
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.33001    | 0.33001    | 0.33001    |   0.0 |  2.27
Other   |            | 0.07171    |            |       |  0.49

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3414 ave 3414 max 3414 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61958 ave 61958 max 61958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61958
Ave neighs/atom = 30.979
Neighbor list builds = 3
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 = 293.202911980666, Press = -0.596940213390571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -1373.8563   -1373.8563   -1450.1307   -1450.1307    295.18964    295.18964     116588.6     116588.6    154.59384    154.59384 
   16000   -1377.0526   -1377.0526   -1453.8648   -1453.8648    297.27109    297.27109    116457.99    116457.99    221.17035    221.17035 
Loop time of 14.2745 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.053 ns/day, 3.965 hours/ns, 70.055 timesteps/s
26.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.877     | 13.877     | 13.877     |   0.0 | 97.21
Neigh   | 0.0037138  | 0.0037138  | 0.0037138  |   0.0 |  0.03
Comm    | 0.052729   | 0.052729   | 0.052729   |   0.0 |  0.37
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32929    | 0.32929    | 0.32929    |   0.0 |  2.31
Other   |            | 0.01178    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3409 ave 3409 max 3409 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    62046 ave 62046 max 62046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62046
Ave neighs/atom = 31.023
Neighbor list builds = 2
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 = 293.152123430006, Press = -1.40339873106959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -1377.0526   -1377.0526   -1453.8648   -1453.8648    297.27109    297.27109    116457.99    116457.99    221.17035    221.17035 
   17000   -1377.4034   -1377.4034   -1452.9438   -1452.9438    292.34926    292.34926    116584.47    116584.47    -15.11258    -15.11258 
Loop time of 14.2937 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.045 ns/day, 3.970 hours/ns, 69.961 timesteps/s
26.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.691     | 13.691     | 13.691     |   0.0 | 95.79
Neigh   | 0.004142   | 0.004142   | 0.004142   |   0.0 |  0.03
Comm    | 0.17413    | 0.17413    | 0.17413    |   0.0 |  1.22
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.39207    | 0.39207    | 0.39207    |   0.0 |  2.74
Other   |            | 0.0319     |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3423 ave 3423 max 3423 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    62157 ave 62157 max 62157 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62157
Ave neighs/atom = 31.0785
Neighbor list builds = 2
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 = 293.199943631429, Press = -0.763784421743783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -1377.4034   -1377.4034   -1452.9438   -1452.9438    292.34926    292.34926    116584.47    116584.47    -15.11258    -15.11258 
   18000   -1375.7662   -1375.7662   -1451.1325   -1451.1325    291.67532    291.67532     116561.6     116561.6    138.52799    138.52799 
Loop time of 14.4332 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.986 ns/day, 4.009 hours/ns, 69.285 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.043     | 14.043     | 14.043     |   0.0 | 97.29
Neigh   | 0.034128   | 0.034128   | 0.034128   |   0.0 |  0.24
Comm    | 0.023238   | 0.023238   | 0.023238   |   0.0 |  0.16
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.30142    | 0.30142    | 0.30142    |   0.0 |  2.09
Other   |            | 0.03184    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3408 ave 3408 max 3408 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    62004 ave 62004 max 62004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62004
Ave neighs/atom = 31.002
Neighbor list builds = 2
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 = 293.260019534229, Press = -1.50945462409764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -1375.7662   -1375.7662   -1451.1325   -1451.1325    291.67532    291.67532     116561.6     116561.6    138.52799    138.52799 
   19000   -1374.7477   -1374.7477   -1451.4334   -1451.4334     296.7819     296.7819    116632.69    116632.69   -68.722348   -68.722348 
Loop time of 15.4403 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.596 ns/day, 4.289 hours/ns, 64.765 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.809     | 14.809     | 14.809     |   0.0 | 95.91
Neigh   | 0.038515   | 0.038515   | 0.038515   |   0.0 |  0.25
Comm    | 0.056049   | 0.056049   | 0.056049   |   0.0 |  0.36
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.47494    | 0.47494    | 0.47494    |   0.0 |  3.08
Other   |            | 0.06202    |            |       |  0.40

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3403 ave 3403 max 3403 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    62025 ave 62025 max 62025 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62025
Ave neighs/atom = 31.0125
Neighbor list builds = 4
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 = 293.273401617254, Press = -0.364695886760123
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -1374.7477   -1374.7477   -1451.4334   -1451.4334     296.7819     296.7819    116632.69    116632.69   -68.722348   -68.722348 
   20000   -1380.2387   -1380.2387   -1453.1414   -1453.1414      282.141      282.141    116621.82    116621.82   -150.07034   -150.07034 
Loop time of 15.5441 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.558 ns/day, 4.318 hours/ns, 64.333 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.925     | 14.925     | 14.925     |   0.0 | 96.02
Neigh   | 0.004077   | 0.004077   | 0.004077   |   0.0 |  0.03
Comm    | 0.11372    | 0.11372    | 0.11372    |   0.0 |  0.73
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.45968    | 0.45968    | 0.45968    |   0.0 |  2.96
Other   |            | 0.04177    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3391 ave 3391 max 3391 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61962 ave 61962 max 61962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61962
Ave neighs/atom = 30.981
Neighbor list builds = 2
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 = 293.201690366817, Press = -0.872126213726015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -1380.2387   -1380.2387   -1453.1414   -1453.1414      282.141      282.141    116621.82    116621.82   -150.07034   -150.07034 
   21000   -1376.3222   -1376.3222   -1450.5775   -1450.5775    287.37538    287.37538    116839.57    116839.57   -432.39559   -432.39559 
Loop time of 15.6666 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.515 ns/day, 4.352 hours/ns, 63.830 timesteps/s
24.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.178     | 15.178     | 15.178     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056387   | 0.056387   | 0.056387   |   0.0 |  0.36
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.42039    | 0.42039    | 0.42039    |   0.0 |  2.68
Other   |            | 0.01175    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3396 ave 3396 max 3396 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    62011 ave 62011 max 62011 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62011
Ave neighs/atom = 31.0055
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 = 293.146863571992, Press = -1.34471810400216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -1376.3222   -1376.3222   -1450.5775   -1450.5775    287.37538    287.37538    116839.57    116839.57   -432.39559   -432.39559 
   22000   -1377.8148   -1377.8148   -1452.6397   -1452.6397    289.58011    289.58011    116574.44    116574.44    32.077638    32.077638 
Loop time of 15.6145 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.533 ns/day, 4.337 hours/ns, 64.043 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    | 14.999     | 14.999     | 14.999     |   0.0 | 96.06
Neigh   | 0.008199   | 0.008199   | 0.008199   |   0.0 |  0.05
Comm    | 0.14379    | 0.14379    | 0.14379    |   0.0 |  0.92
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.42141    | 0.42141    | 0.42141    |   0.0 |  2.70
Other   |            | 0.04222    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3412 ave 3412 max 3412 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61960 ave 61960 max 61960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61960
Ave neighs/atom = 30.98
Neighbor list builds = 4
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 = 293.044837612366, Press = -0.88648173054982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -1377.8148   -1377.8148   -1452.6397   -1452.6397    289.58011    289.58011    116574.44    116574.44    32.077638    32.077638 
   23000   -1375.4652   -1375.4652   -1451.6146   -1451.6146    294.70623    294.70623    116478.98    116478.98    302.37547    302.37547 
Loop time of 16.2199 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.327 ns/day, 4.506 hours/ns, 61.653 timesteps/s
24.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.673     | 15.673     | 15.673     |   0.0 | 96.63
Neigh   | 0.024739   | 0.024739   | 0.024739   |   0.0 |  0.15
Comm    | 0.083186   | 0.083186   | 0.083186   |   0.0 |  0.51
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.39695    | 0.39695    | 0.39695    |   0.0 |  2.45
Other   |            | 0.04208    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3403 ave 3403 max 3403 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    62129 ave 62129 max 62129 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62129
Ave neighs/atom = 31.0645
Neighbor list builds = 2
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 = 293.109971259298, Press = -0.741043131386825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -1375.4652   -1375.4652   -1451.6146   -1451.6146    294.70623    294.70623    116478.98    116478.98    302.37547    302.37547 
   24000   -1377.9074   -1377.9074    -1452.378    -1452.378    288.20913    288.20913       116588       116588   -24.365463   -24.365463 
Loop time of 15.9696 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.410 ns/day, 4.436 hours/ns, 62.619 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    | 15.348     | 15.348     | 15.348     |   0.0 | 96.11
Neigh   | 0.03426    | 0.03426    | 0.03426    |   0.0 |  0.21
Comm    | 0.023158   | 0.023158   | 0.023158   |   0.0 |  0.15
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.53178    | 0.53178    | 0.53178    |   0.0 |  3.33
Other   |            | 0.03256    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3404 ave 3404 max 3404 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61978 ave 61978 max 61978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61978
Ave neighs/atom = 30.989
Neighbor list builds = 2
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 = 293.059499319288, Press = -0.607131731059089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -1377.9074   -1377.9074    -1452.378    -1452.378    288.20913    288.20913       116588       116588   -24.365463   -24.365463 
   25000   -1375.1616   -1375.1616   -1453.6353   -1453.6353    303.70157    303.70157    116690.31    116690.31   -260.66341   -260.66341 
Loop time of 15.5894 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.542 ns/day, 4.330 hours/ns, 64.146 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.064     | 15.064     | 15.064     |   0.0 | 96.63
Neigh   | 0.035985   | 0.035985   | 0.035985   |   0.0 |  0.23
Comm    | 0.052753   | 0.052753   | 0.052753   |   0.0 |  0.34
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.39543    | 0.39543    | 0.39543    |   0.0 |  2.54
Other   |            | 0.04151    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3438 ave 3438 max 3438 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61975 ave 61975 max 61975 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61975
Ave neighs/atom = 30.9875
Neighbor list builds = 3
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 = 293.039066601497, Press = 0.358906347700063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -1375.1616   -1375.1616   -1453.6353   -1453.6353    303.70157    303.70157    116690.31    116690.31   -260.66341   -260.66341 
   26000   -1373.2662   -1373.2662   -1449.5924   -1449.5924    295.39054    295.39054    116668.56    116668.56    3.7272015    3.7272015 
Loop time of 15.7423 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.488 ns/day, 4.373 hours/ns, 63.523 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    | 15.3       | 15.3       | 15.3       |   0.0 | 97.19
Neigh   | 0.0069296  | 0.0069296  | 0.0069296  |   0.0 |  0.04
Comm    | 0.053526   | 0.053526   | 0.053526   |   0.0 |  0.34
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.34005    | 0.34005    | 0.34005    |   0.0 |  2.16
Other   |            | 0.04187    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3409 ave 3409 max 3409 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    62013 ave 62013 max 62013 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62013
Ave neighs/atom = 31.0065
Neighbor list builds = 3
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 = 293.0181524623, Press = 0.774756413092684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -1373.2662   -1373.2662   -1449.5924   -1449.5924    295.39054    295.39054    116668.56    116668.56    3.7272015    3.7272015 
   27000   -1376.0572   -1376.0572   -1453.3725   -1453.3725    299.21828    299.21828    116451.76    116451.76    120.95994    120.95994 
Loop time of 15.0713 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.733 ns/day, 4.186 hours/ns, 66.351 timesteps/s
25.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.382     | 14.382     | 14.382     |   0.0 | 95.43
Neigh   | 0.03218    | 0.03218    | 0.03218    |   0.0 |  0.21
Comm    | 0.23371    | 0.23371    | 0.23371    |   0.0 |  1.55
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.33094    | 0.33094    | 0.33094    |   0.0 |  2.20
Other   |            | 0.0926     |            |       |  0.61

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3400 ave 3400 max 3400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    61943 ave 61943 max 61943 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61943
Ave neighs/atom = 30.9715
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"
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
116579.773567869

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0