# 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 4.080000087618828*${_u_distance}
variable latticeconst_converted equal 4.080000087618828*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08000008761883
Lattice spacing in x,y,z = 4.0800001 4.0800001 4.0800001
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.800001 40.800001 40.800001)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.800001 40.800001 40.800001)
  create_atoms CPU = 0.006 seconds

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

kim_interactions Au

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Au
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXXcninr/AuRh.adp.txt Au
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67917.3163756143    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3163756143/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3163756143/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3163756143/(1*1*${_u_distance})
variable      V0_metal equal 67917.3163756143/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67917.3163756143*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67917.3163756143 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

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_066295357485_000#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15088.467   -15088.467       -15240       -15240       293.15       293.15    67917.316    67917.316    2383.0799    2383.0799 
    1000    -14922.28    -14922.28   -15076.817   -15076.817    298.96325    298.96325    68960.802    68960.802   -1051.0991   -1051.0991 
Loop time of 122.709 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.704 ns/day, 34.086 hours/ns, 8.149 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.69     | 121.69     | 121.69     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20505    | 0.20505    | 0.20505    |   0.0 |  0.17
Output  | 0.00028345 | 0.00028345 | 0.00028345 |   0.0 |  0.00
Modify  | 0.70553    | 0.70553    | 0.70553    |   0.0 |  0.57
Other   |            | 0.1047     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        400000.0 ave      400000 max      400000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 400000
Ave neighs/atom = 100.00000
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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -14922.28    -14922.28   -15076.817   -15076.817    298.96325    298.96325    68960.802    68960.802   -1051.0991   -1051.0991 
    2000   -14938.679   -14938.679   -15092.611   -15092.611    297.79059    297.79059    68828.717    68828.717   -36.471429   -36.471429 
Loop time of 133.459 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.647 ns/day, 37.072 hours/ns, 7.493 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.38     | 132.38     | 132.38     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21058    | 0.21058    | 0.21058    |   0.0 |  0.16
Output  | 0.00021964 | 0.00021964 | 0.00021964 |   0.0 |  0.00
Modify  | 0.75471    | 0.75471    | 0.75471    |   0.0 |  0.57
Other   |            | 0.1104     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396143.0 ave      396143 max      396143 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396143
Ave neighs/atom = 99.035750
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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14938.679   -14938.679   -15092.611   -15092.611    297.79059    297.79059    68828.717    68828.717   -36.471429   -36.471429 
    3000   -14934.855   -14934.855   -15087.472   -15087.472     295.2466     295.2466    68888.772    68888.772   -807.48288   -807.48288 
Loop time of 126.695 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.682 ns/day, 35.193 hours/ns, 7.893 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.68     | 125.68     | 125.68     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20298    | 0.20298    | 0.20298    |   0.0 |  0.16
Output  | 0.00021201 | 0.00021201 | 0.00021201 |   0.0 |  0.00
Modify  | 0.7002     | 0.7002     | 0.7002     |   0.0 |  0.55
Other   |            | 0.1072     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397082.0 ave      397082 max      397082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397082
Ave neighs/atom = 99.270500
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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14934.855   -14934.855   -15087.472   -15087.472     295.2466     295.2466    68888.772    68888.772   -807.48288   -807.48288 
    4000   -14938.958   -14938.958    -15087.63    -15087.63    287.61696    287.61696    68880.069    68880.069   -652.07725   -652.07725 
Loop time of 123.461 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.700 ns/day, 34.295 hours/ns, 8.100 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.46     | 122.46     | 122.46     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20256    | 0.20256    | 0.20256    |   0.0 |  0.16
Output  | 0.00021135 | 0.00021135 | 0.00021135 |   0.0 |  0.00
Modify  | 0.6965     | 0.6965     | 0.6965     |   0.0 |  0.56
Other   |            | 0.1067     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396750.0 ave      396750 max      396750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396750
Ave neighs/atom = 99.187500
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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14938.958   -14938.958    -15087.63    -15087.63    287.61696    287.61696    68880.069    68880.069   -652.07725   -652.07725 
    5000   -14931.417   -14931.417   -15084.419   -15084.419    295.99326    295.99326    68841.361    68841.361     854.3433     854.3433 
Loop time of 138.484 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.624 ns/day, 38.468 hours/ns, 7.221 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.43     | 137.43     | 137.43     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21229    | 0.21229    | 0.21229    |   0.0 |  0.15
Output  | 0.00032473 | 0.00032473 | 0.00032473 |   0.0 |  0.00
Modify  | 0.73068    | 0.73068    | 0.73068    |   0.0 |  0.53
Other   |            | 0.1073     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396800.0 ave      396800 max      396800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396800
Ave neighs/atom = 99.200000
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 = 296.34007775942, Press = 253.052639761989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14931.417   -14931.417   -15084.419   -15084.419    295.99326    295.99326    68841.361    68841.361     854.3433     854.3433 
    6000    -14937.95    -14937.95   -15087.085   -15087.085    288.51201    288.51201    68867.287    68867.287   -276.28265   -276.28265 
Loop time of 166.481 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.519 ns/day, 46.245 hours/ns, 6.007 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.32     | 165.32     | 165.32     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23112    | 0.23112    | 0.23112    |   0.0 |  0.14
Output  | 0.00028384 | 0.00028384 | 0.00028384 |   0.0 |  0.00
Modify  | 0.82498    | 0.82498    | 0.82498    |   0.0 |  0.50
Other   |            | 0.1062     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396885.0 ave      396885 max      396885 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396885
Ave neighs/atom = 99.221250
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 = 293.748072675994, Press = -40.1397328559283
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -14937.95    -14937.95   -15087.085   -15087.085    288.51201    288.51201    68867.287    68867.287   -276.28265   -276.28265 
    7000   -14933.328   -14933.328    -15087.13    -15087.13    297.54028    297.54028    68867.757    68867.757   -212.41573   -212.41573 
Loop time of 172.622 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.501 ns/day, 47.950 hours/ns, 5.793 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.43     | 171.43     | 171.43     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23432    | 0.23432    | 0.23432    |   0.0 |  0.14
Output  | 0.00022815 | 0.00022815 | 0.00022815 |   0.0 |  0.00
Modify  | 0.84629    | 0.84629    | 0.84629    |   0.0 |  0.49
Other   |            | 0.1068     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396819.0 ave      396819 max      396819 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396819
Ave neighs/atom = 99.204750
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 = 293.349261749942, Press = 3.41795605674469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14933.328   -14933.328    -15087.13    -15087.13    297.54028    297.54028    68867.757    68867.757   -212.41573   -212.41573 
    8000   -14941.654   -14941.654    -15091.42    -15091.42    289.73129    289.73129     68826.84     68826.84    135.56408    135.56408 
Loop time of 124.945 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.707 hours/ns, 8.004 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.95     | 123.95     | 123.95     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20174    | 0.20174    | 0.20174    |   0.0 |  0.16
Output  | 0.00023212 | 0.00023212 | 0.00023212 |   0.0 |  0.00
Modify  | 0.69411    | 0.69411    | 0.69411    |   0.0 |  0.56
Other   |            | 0.1032     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396905.0 ave      396905 max      396905 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396905
Ave neighs/atom = 99.226250
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 = 293.219833667338, Press = -8.03329513979634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -14941.654   -14941.654    -15091.42    -15091.42    289.73129    289.73129     68826.84     68826.84    135.56408    135.56408 
    9000    -14935.68    -14935.68   -15088.772   -15088.772    296.16766    296.16766    68792.122    68792.122    1470.4656    1470.4656 
Loop time of 129.745 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.666 ns/day, 36.040 hours/ns, 7.707 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.71     | 128.71     | 128.71     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20627    | 0.20627    | 0.20627    |   0.0 |  0.16
Output  | 0.00017672 | 0.00017672 | 0.00017672 |   0.0 |  0.00
Modify  | 0.72009    | 0.72009    | 0.72009    |   0.0 |  0.56
Other   |            | 0.1056     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397120.0 ave      397120 max      397120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397120
Ave neighs/atom = 99.280000
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 = 292.708019688581, Press = -2.43541517282106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -14935.68    -14935.68   -15088.772   -15088.772    296.16766    296.16766    68792.122    68792.122    1470.4656    1470.4656 
   10000   -14934.955   -14934.955   -15086.109   -15086.109    292.41764    292.41764    68820.858    68820.858    1084.7165    1084.7165 
Loop time of 137.849 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.627 ns/day, 38.291 hours/ns, 7.254 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.88     | 136.88     | 136.88     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20131    | 0.20131    | 0.20131    |   0.0 |  0.15
Output  | 0.0001821  | 0.0001821  | 0.0001821  |   0.0 |  0.00
Modify  | 0.67167    | 0.67167    | 0.67167    |   0.0 |  0.49
Other   |            | 0.09783    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397089.0 ave      397089 max      397089 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397089
Ave neighs/atom = 99.272250
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 = 292.682378153733, Press = -2.08455629118056
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14934.955   -14934.955   -15086.109   -15086.109    292.41764    292.41764    68820.858    68820.858    1084.7165    1084.7165 
   11000   -14936.396   -14936.396   -15088.216   -15088.216    293.70778    293.70778     68882.39     68882.39   -779.81655   -779.81655 
Loop time of 157.774 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.548 ns/day, 43.826 hours/ns, 6.338 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 156.7      | 156.7      | 156.7      |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21823    | 0.21823    | 0.21823    |   0.0 |  0.14
Output  | 0.00018534 | 0.00018534 | 0.00018534 |   0.0 |  0.00
Modify  | 0.75119    | 0.75119    | 0.75119    |   0.0 |  0.48
Other   |            | 0.1013     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397034.0 ave      397034 max      397034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397034
Ave neighs/atom = 99.258500
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 = 292.708654314328, Press = -5.45637824377608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14936.396   -14936.396   -15088.216   -15088.216    293.70778    293.70778     68882.39     68882.39   -779.81655   -779.81655 
   12000    -14936.78    -14936.78   -15089.217   -15089.217     294.9001     294.9001    68862.293    68862.293     -405.789     -405.789 
Loop time of 158.923 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.544 ns/day, 44.145 hours/ns, 6.292 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.85     | 157.85     | 157.85     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21947    | 0.21947    | 0.21947    |   0.0 |  0.14
Output  | 0.00021037 | 0.00021037 | 0.00021037 |   0.0 |  0.00
Modify  | 0.74927    | 0.74927    | 0.74927    |   0.0 |  0.47
Other   |            | 0.1008     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396809.0 ave      396809 max      396809 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396809
Ave neighs/atom = 99.202250
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 = 292.668415989307, Press = -1.84118777585692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -14936.78    -14936.78   -15089.217   -15089.217     294.9001     294.9001    68862.293    68862.293     -405.789     -405.789 
   13000   -14938.659   -14938.659   -15087.339   -15087.339    287.63186    287.63186    68840.216    68840.216    383.35327    383.35327 
Loop time of 161.871 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.534 ns/day, 44.964 hours/ns, 6.178 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 160.79     | 160.79     | 160.79     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21993    | 0.21993    | 0.21993    |   0.0 |  0.14
Output  | 0.00017838 | 0.00017838 | 0.00017838 |   0.0 |  0.00
Modify  | 0.75844    | 0.75844    | 0.75844    |   0.0 |  0.47
Other   |            | 0.1016     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396876.0 ave      396876 max      396876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396876
Ave neighs/atom = 99.219000
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 = 292.70261932022, Press = -6.30098547239084
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14938.659   -14938.659   -15087.339   -15087.339    287.63186    287.63186    68840.216    68840.216    383.35327    383.35327 
   14000   -14936.297   -14936.297    -15089.54    -15089.54    296.45959    296.45959    68893.932    68893.932   -1271.8956   -1271.8956 
Loop time of 130.898 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.660 ns/day, 36.361 hours/ns, 7.640 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.92     | 129.92     | 129.92     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19813    | 0.19813    | 0.19813    |   0.0 |  0.15
Output  | 0.00026882 | 0.00026882 | 0.00026882 |   0.0 |  0.00
Modify  | 0.67515    | 0.67515    | 0.67515    |   0.0 |  0.52
Other   |            | 0.1003     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396898.0 ave      396898 max      396898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396898
Ave neighs/atom = 99.224500
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 = 292.810065969672, Press = -0.237930988890952
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14936.297   -14936.297    -15089.54    -15089.54    296.45959    296.45959    68893.932    68893.932   -1271.8956   -1271.8956 
   15000   -14936.127   -14936.127   -15086.736   -15086.736    291.36411    291.36411    68828.352    68828.352    805.72825    805.72825 
Loop time of 163.676 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.528 ns/day, 45.466 hours/ns, 6.110 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.52     | 162.52     | 162.52     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23253    | 0.23253    | 0.23253    |   0.0 |  0.14
Output  | 0.00022927 | 0.00022927 | 0.00022927 |   0.0 |  0.00
Modify  | 0.82358    | 0.82358    | 0.82358    |   0.0 |  0.50
Other   |            | 0.1038     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396823.0 ave      396823 max      396823 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396823
Ave neighs/atom = 99.205750
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 = 292.782514930553, Press = 0.759879360183785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14936.127   -14936.127   -15086.736   -15086.736    291.36411    291.36411    68828.352    68828.352    805.72825    805.72825 
   16000   -14934.622   -14934.622   -15086.638   -15086.638    294.08454    294.08454    68885.671    68885.671   -611.51947   -611.51947 
Loop time of 168.131 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.514 ns/day, 46.703 hours/ns, 5.948 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.95     | 166.95     | 166.95     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23273    | 0.23273    | 0.23273    |   0.0 |  0.14
Output  | 0.00018237 | 0.00018237 | 0.00018237 |   0.0 |  0.00
Modify  | 0.84077    | 0.84077    | 0.84077    |   0.0 |  0.50
Other   |            | 0.1046     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397059.0 ave      397059 max      397059 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397059
Ave neighs/atom = 99.264750
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 = 292.729116987236, Press = -2.31522063665384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14934.622   -14934.622   -15086.638   -15086.638    294.08454    294.08454    68885.671    68885.671   -611.51947   -611.51947 
   17000   -14939.883   -14939.883   -15087.251   -15087.251     285.0927     285.0927    68865.101    68865.101   -253.78478   -253.78478 
Loop time of 178.409 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.484 ns/day, 49.558 hours/ns, 5.605 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.21     | 177.21     | 177.21     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23608    | 0.23608    | 0.23608    |   0.0 |  0.13
Output  | 0.0002314  | 0.0002314  | 0.0002314  |   0.0 |  0.00
Modify  | 0.8602     | 0.8602     | 0.8602     |   0.0 |  0.48
Other   |            | 0.1049     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396774.0 ave      396774 max      396774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396774
Ave neighs/atom = 99.193500
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 = 292.764218108316, Press = -1.0912798231798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -14939.883   -14939.883   -15087.251   -15087.251     285.0927     285.0927    68865.101    68865.101   -253.78478   -253.78478 
   18000   -14939.732   -14939.732   -15087.593   -15087.593    286.04861    286.04861    68863.605    68863.605   -255.87588   -255.87588 
Loop time of 131.455 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.657 ns/day, 36.515 hours/ns, 7.607 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.43     | 130.43     | 130.43     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20521    | 0.20521    | 0.20521    |   0.0 |  0.16
Output  | 0.00023647 | 0.00023647 | 0.00023647 |   0.0 |  0.00
Modify  | 0.71818    | 0.71818    | 0.71818    |   0.0 |  0.55
Other   |            | 0.1031     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396718.0 ave      396718 max      396718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396718
Ave neighs/atom = 99.179500
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 = 292.727837534124, Press = -3.1225919581019
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -14939.732   -14939.732   -15087.593   -15087.593    286.04861    286.04861    68863.605    68863.605   -255.87588   -255.87588 
   19000    -14934.47    -14934.47   -15086.806   -15086.806    294.70264    294.70264     68965.31     68965.31   -2683.4812   -2683.4812 
Loop time of 161.649 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.534 ns/day, 44.902 hours/ns, 6.186 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 160.5      | 160.5      | 160.5      |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22626    | 0.22626    | 0.22626    |   0.0 |  0.14
Output  | 0.00017775 | 0.00017775 | 0.00017775 |   0.0 |  0.00
Modify  | 0.81673    | 0.81673    | 0.81673    |   0.0 |  0.51
Other   |            | 0.1069     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396794.0 ave      396794 max      396794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396794
Ave neighs/atom = 99.198500
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 = 292.757055442746, Press = -1.29065522025317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -14934.47    -14934.47   -15086.806   -15086.806    294.70264    294.70264     68965.31     68965.31   -2683.4812   -2683.4812 
   20000   -14934.998   -14934.998   -15087.741   -15087.741    295.49092    295.49092    68815.609    68815.609    1019.1675    1019.1675 
Loop time of 181.938 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.475 ns/day, 50.538 hours/ns, 5.496 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.74     | 180.74     | 180.74     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2359     | 0.2359     | 0.2359     |   0.0 |  0.13
Output  | 0.00019886 | 0.00019886 | 0.00019886 |   0.0 |  0.00
Modify  | 0.85127    | 0.85127    | 0.85127    |   0.0 |  0.47
Other   |            | 0.1072     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396474.0 ave      396474 max      396474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396474
Ave neighs/atom = 99.118500
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 = 292.693609899557, Press = 1.16242240791436
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -14934.998   -14934.998   -15087.741   -15087.741    295.49092    295.49092    68815.609    68815.609    1019.1675    1019.1675 
   21000   -14935.597   -14935.597   -15085.952   -15085.952    290.87304    290.87304    68824.793    68824.793    1056.2893    1056.2893 
Loop time of 137.413 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.629 ns/day, 38.170 hours/ns, 7.277 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.36     | 136.36     | 136.36     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21073    | 0.21073    | 0.21073    |   0.0 |  0.15
Output  | 0.00018295 | 0.00018295 | 0.00018295 |   0.0 |  0.00
Modify  | 0.73214    | 0.73214    | 0.73214    |   0.0 |  0.53
Other   |            | 0.105      |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397051.0 ave      397051 max      397051 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397051
Ave neighs/atom = 99.262750
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 = 292.722807788595, Press = -0.841670483054148
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -14935.597   -14935.597   -15085.952   -15085.952    290.87304    290.87304    68824.793    68824.793    1056.2893    1056.2893 
   22000   -14932.606   -14932.606   -15086.471   -15086.471    297.66379    297.66379    68874.639    68874.639   -322.69231   -322.69231 
Loop time of 112.018 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.771 ns/day, 31.116 hours/ns, 8.927 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.06     | 111.06     | 111.06     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19166    | 0.19166    | 0.19166    |   0.0 |  0.17
Output  | 0.00017689 | 0.00017689 | 0.00017689 |   0.0 |  0.00
Modify  | 0.66071    | 0.66071    | 0.66071    |   0.0 |  0.59
Other   |            | 0.1021     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396988.0 ave      396988 max      396988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396988
Ave neighs/atom = 99.247000
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 = 292.697621113346, Press = -1.72246669914717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -14932.606   -14932.606   -15086.471   -15086.471    297.66379    297.66379    68874.639    68874.639   -322.69231   -322.69231 
   23000   -14937.887   -14937.887   -15090.094   -15090.094    294.45411    294.45411     68867.36     68867.36   -636.37162   -636.37162 
Loop time of 137.329 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.629 ns/day, 38.147 hours/ns, 7.282 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.28     | 136.28     | 136.28     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21032    | 0.21032    | 0.21032    |   0.0 |  0.15
Output  | 0.00022834 | 0.00022834 | 0.00022834 |   0.0 |  0.00
Modify  | 0.73785    | 0.73785    | 0.73785    |   0.0 |  0.54
Other   |            | 0.1034     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396816.0 ave      396816 max      396816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396816
Ave neighs/atom = 99.204000
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 = 292.779333152145, Press = -1.29683299477598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -14937.887   -14937.887   -15090.094   -15090.094    294.45411    294.45411     68867.36     68867.36   -636.37162   -636.37162 
   24000   -14940.083   -14940.083    -15087.81    -15087.81    285.78638    285.78638    68891.819    68891.819   -1035.3365   -1035.3365 
Loop time of 144.19 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.599 ns/day, 40.053 hours/ns, 6.935 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.21     | 143.21     | 143.21     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20704    | 0.20704    | 0.20704    |   0.0 |  0.14
Output  | 0.00052164 | 0.00052164 | 0.00052164 |   0.0 |  0.00
Modify  | 0.67844    | 0.67844    | 0.67844    |   0.0 |  0.47
Other   |            | 0.09399    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396917.0 ave      396917 max      396917 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396917
Ave neighs/atom = 99.229250
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 = 292.773901317695, Press = -0.518534813000204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -14940.083   -14940.083    -15087.81    -15087.81    285.78638    285.78638    68891.819    68891.819   -1035.3365   -1035.3365 
   25000   -14939.016   -14939.016   -15089.577   -15089.577    291.27159    291.27159    68845.491    68845.491   -47.349886   -47.349886 
Loop time of 143.907 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.600 ns/day, 39.974 hours/ns, 6.949 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.93     | 142.93     | 142.93     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20716    | 0.20716    | 0.20716    |   0.0 |  0.14
Output  | 0.00023215 | 0.00023215 | 0.00023215 |   0.0 |  0.00
Modify  | 0.67774    | 0.67774    | 0.67774    |   0.0 |  0.47
Other   |            | 0.09399    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396566.0 ave      396566 max      396566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396566
Ave neighs/atom = 99.141500
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 = 292.800623892967, Press = -0.256135173794852
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -14939.016   -14939.016   -15089.577   -15089.577    291.27159    291.27159    68845.491    68845.491   -47.349886   -47.349886 
   26000   -14939.483   -14939.483   -15091.928   -15091.928     294.9151     294.9151    68808.684    68808.684    572.84962    572.84962 
Loop time of 143.741 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.601 ns/day, 39.928 hours/ns, 6.957 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.76     | 142.76     | 142.76     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20851    | 0.20851    | 0.20851    |   0.0 |  0.15
Output  | 0.00023053 | 0.00023053 | 0.00023053 |   0.0 |  0.00
Modify  | 0.67794    | 0.67794    | 0.67794    |   0.0 |  0.47
Other   |            | 0.0949     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396857.0 ave      396857 max      396857 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396857
Ave neighs/atom = 99.214250
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 = 292.797564364353, Press = -1.14409068070438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -14939.483   -14939.483   -15091.928   -15091.928     294.9151     294.9151    68808.684    68808.684    572.84962    572.84962 
   27000   -14932.099   -14932.099   -15083.402   -15083.402    292.70492    292.70492    68868.952    68868.952     338.3392     338.3392 
Loop time of 144.022 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.600 ns/day, 40.006 hours/ns, 6.943 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.04     | 143.04     | 143.04     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20592    | 0.20592    | 0.20592    |   0.0 |  0.14
Output  | 0.00018087 | 0.00018087 | 0.00018087 |   0.0 |  0.00
Modify  | 0.67657    | 0.67657    | 0.67657    |   0.0 |  0.47
Other   |            | 0.09525    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397157.0 ave      397157 max      397157 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397157
Ave neighs/atom = 99.289250
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 = 292.799385359596, Press = -1.14176761194286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -14932.099   -14932.099   -15083.402   -15083.402    292.70492    292.70492    68868.952    68868.952     338.3392     338.3392 
   28000   -14939.591   -14939.591    -15088.86    -15088.86    288.77057    288.77057    68881.059    68881.059   -880.84524   -880.84524 
Loop time of 144.806 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.597 ns/day, 40.224 hours/ns, 6.906 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.83     | 143.83     | 143.83     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20673    | 0.20673    | 0.20673    |   0.0 |  0.14
Output  | 0.0001837  | 0.0001837  | 0.0001837  |   0.0 |  0.00
Modify  | 0.67915    | 0.67915    | 0.67915    |   0.0 |  0.47
Other   |            | 0.09415    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396774.0 ave      396774 max      396774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396774
Ave neighs/atom = 99.193500
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 = 292.793426256742, Press = -2.37319490281197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -14939.591   -14939.591    -15088.86    -15088.86    288.77057    288.77057    68881.059    68881.059   -880.84524   -880.84524 
   29000   -14933.478   -14933.478   -15086.655   -15086.655    296.33251    296.33251    68928.435    68928.435   -1687.2521   -1687.2521 
Loop time of 143.046 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.604 ns/day, 39.735 hours/ns, 6.991 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.07     | 142.07     | 142.07     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20639    | 0.20639    | 0.20639    |   0.0 |  0.14
Output  | 0.00023113 | 0.00023113 | 0.00023113 |   0.0 |  0.00
Modify  | 0.67727    | 0.67727    | 0.67727    |   0.0 |  0.47
Other   |            | 0.09404    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396868.0 ave      396868 max      396868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396868
Ave neighs/atom = 99.217000
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 = 292.762983230208, Press = -0.515249559410749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -14933.478   -14933.478   -15086.655   -15086.655    296.33251    296.33251    68928.435    68928.435   -1687.2521   -1687.2521 
   30000   -14932.319   -14932.319   -15081.783   -15081.783    289.14816    289.14816    68918.238    68918.238   -821.38925   -821.38925 
Loop time of 142.719 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.605 ns/day, 39.644 hours/ns, 7.007 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.74     | 141.74     | 141.74     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20514    | 0.20514    | 0.20514    |   0.0 |  0.14
Output  | 0.00022937 | 0.00022937 | 0.00022937 |   0.0 |  0.00
Modify  | 0.67887    | 0.67887    | 0.67887    |   0.0 |  0.48
Other   |            | 0.09419    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396611.0 ave      396611 max      396611 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396611
Ave neighs/atom = 99.152750
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 = 292.762732943621, Press = 0.307140031486169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -14932.319   -14932.319   -15081.783   -15081.783    289.14816    289.14816    68918.238    68918.238   -821.38925   -821.38925 
   31000   -14938.822   -14938.822   -15090.212   -15090.212    292.87481    292.87481    68845.739    68845.739   -147.16058   -147.16058 
Loop time of 127.497 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.678 ns/day, 35.416 hours/ns, 7.843 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.53     | 126.53     | 126.53     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19972    | 0.19972    | 0.19972    |   0.0 |  0.16
Output  | 0.00017622 | 0.00017622 | 0.00017622 |   0.0 |  0.00
Modify  | 0.671      | 0.671      | 0.671      |   0.0 |  0.53
Other   |            | 0.09851    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396551.0 ave      396551 max      396551 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396551
Ave neighs/atom = 99.137750
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 = 292.845456433434, Press = -0.787261749319848
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -14938.822   -14938.822   -15090.212   -15090.212    292.87481    292.87481    68845.739    68845.739   -147.16058   -147.16058 
   32000   -14934.723   -14934.723    -15087.17    -15087.17    294.91939    294.91939    68833.644    68833.644    638.92719    638.92719 
Loop time of 110.433 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.782 ns/day, 30.676 hours/ns, 9.055 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.47     | 109.47     | 109.47     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19267    | 0.19267    | 0.19267    |   0.0 |  0.17
Output  | 0.00017573 | 0.00017573 | 0.00017573 |   0.0 |  0.00
Modify  | 0.66347    | 0.66347    | 0.66347    |   0.0 |  0.60
Other   |            | 0.1031     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397029.0 ave      397029 max      397029 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397029
Ave neighs/atom = 99.257250
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 = 292.850034459649, Press = 0.699005623284107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -14934.723   -14934.723    -15087.17    -15087.17    294.91939    294.91939    68833.644    68833.644    638.92719    638.92719 
   33000   -14939.896   -14939.896    -15089.36    -15089.36    289.14729    289.14729     68767.77     68767.77    1939.8428    1939.8428 
Loop time of 116.066 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.744 ns/day, 32.241 hours/ns, 8.616 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.11     | 115.11     | 115.11     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19466    | 0.19466    | 0.19466    |   0.0 |  0.17
Output  | 0.00023412 | 0.00023412 | 0.00023412 |   0.0 |  0.00
Modify  | 0.66133    | 0.66133    | 0.66133    |   0.0 |  0.57
Other   |            | 0.1023     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396840.0 ave      396840 max      396840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396840
Ave neighs/atom = 99.210000
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 = 292.872201201069, Press = -1.1145359246616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -14939.896   -14939.896    -15089.36    -15089.36    289.14729    289.14729     68767.77     68767.77    1939.8428    1939.8428 
   34000    -14935.16    -14935.16   -15089.467   -15089.467     298.5178     298.5178     68863.72     68863.72   -518.78276   -518.78276 
Loop time of 114.542 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.754 ns/day, 31.817 hours/ns, 8.730 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.58     | 113.58     | 113.58     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19491    | 0.19491    | 0.19491    |   0.0 |  0.17
Output  | 0.00022956 | 0.00022956 | 0.00022956 |   0.0 |  0.00
Modify  | 0.66399    | 0.66399    | 0.66399    |   0.0 |  0.58
Other   |            | 0.1022     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397212.0 ave      397212 max      397212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397212
Ave neighs/atom = 99.303000
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 = 292.833190248841, Press = -1.90997736083325
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    -14935.16    -14935.16   -15089.467   -15089.467     298.5178     298.5178     68863.72     68863.72   -518.78276   -518.78276 
   35000   -14938.167   -14938.167   -15088.823   -15088.823    291.45325    291.45325    68867.419    68867.419   -502.01981   -502.01981 
Loop time of 113.8 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.759 ns/day, 31.611 hours/ns, 8.787 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.84     | 112.84     | 112.84     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19402    | 0.19402    | 0.19402    |   0.0 |  0.17
Output  | 0.00017592 | 0.00017592 | 0.00017592 |   0.0 |  0.00
Modify  | 0.66335    | 0.66335    | 0.66335    |   0.0 |  0.58
Other   |            | 0.1035     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397011.0 ave      397011 max      397011 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397011
Ave neighs/atom = 99.252750
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 = 292.851351464654, Press = 0.199862444764891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -14938.167   -14938.167   -15088.823   -15088.823    291.45325    291.45325    68867.419    68867.419   -502.01981   -502.01981 
   36000   -14937.072   -14937.072   -15087.987   -15087.987    291.95468    291.95468    68832.432    68832.432    508.47088    508.47088 
Loop time of 113.452 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.762 ns/day, 31.514 hours/ns, 8.814 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.49     | 112.49     | 112.49     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19206    | 0.19206    | 0.19206    |   0.0 |  0.17
Output  | 0.00017741 | 0.00017741 | 0.00017741 |   0.0 |  0.00
Modify  | 0.66637    | 0.66637    | 0.66637    |   0.0 |  0.59
Other   |            | 0.1025     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396785.0 ave      396785 max      396785 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396785
Ave neighs/atom = 99.196250
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 = 292.822980888258, Press = 0.220089280132371
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -14937.072   -14937.072   -15087.987   -15087.987    291.95468    291.95468    68832.432    68832.432    508.47088    508.47088 
   37000   -14941.007   -14941.007   -15089.098   -15089.098     286.4929     286.4929    68846.245    68846.245   -53.837157   -53.837157 
Loop time of 111.568 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.774 ns/day, 30.991 hours/ns, 8.963 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.61     | 110.61     | 110.61     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1926     | 0.1926     | 0.1926     |   0.0 |  0.17
Output  | 0.00023388 | 0.00023388 | 0.00023388 |   0.0 |  0.00
Modify  | 0.66592    | 0.66592    | 0.66592    |   0.0 |  0.60
Other   |            | 0.1024     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397058.0 ave      397058 max      397058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397058
Ave neighs/atom = 99.264500
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 = 292.797673123132, Press = -1.20860044480605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -14941.007   -14941.007   -15089.098   -15089.098     286.4929     286.4929    68846.245    68846.245   -53.837157   -53.837157 
   38000     -14934.7     -14934.7   -15085.893   -15085.893    292.49343    292.49343    68876.929    68876.929   -308.10939   -308.10939 
Loop time of 108.781 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.794 ns/day, 30.217 hours/ns, 9.193 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.83     | 107.83     | 107.83     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19027    | 0.19027    | 0.19027    |   0.0 |  0.17
Output  | 0.00017711 | 0.00017711 | 0.00017711 |   0.0 |  0.00
Modify  | 0.66181    | 0.66181    | 0.66181    |   0.0 |  0.61
Other   |            | 0.1024     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396885.0 ave      396885 max      396885 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396885
Ave neighs/atom = 99.221250
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 = 292.772441743868, Press = -0.42025232135557
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000     -14934.7     -14934.7   -15085.893   -15085.893    292.49343    292.49343    68876.929    68876.929   -308.10939   -308.10939 
   39000   -14936.667   -14936.667   -15089.644   -15089.644    295.94509    295.94509    68878.246    68878.246    -875.0169    -875.0169 
Loop time of 109.076 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.792 ns/day, 30.299 hours/ns, 9.168 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.12     | 108.12     | 108.12     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18707    | 0.18707    | 0.18707    |   0.0 |  0.17
Output  | 0.00017566 | 0.00017566 | 0.00017566 |   0.0 |  0.00
Modify  | 0.66364    | 0.66364    | 0.66364    |   0.0 |  0.61
Other   |            | 0.1014     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396818.0 ave      396818 max      396818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396818
Ave neighs/atom = 99.204500
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 = 292.779834484064, Press = -0.987151636924556
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -14936.667   -14936.667   -15089.644   -15089.644    295.94509    295.94509    68878.246    68878.246    -875.0169    -875.0169 
   40000   -14935.023   -14935.023   -15086.295   -15086.295    292.64646    292.64646    68835.698    68835.698    725.11986    725.11986 
Loop time of 109.957 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.786 ns/day, 30.544 hours/ns, 9.094 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109        | 109        | 109        |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18921    | 0.18921    | 0.18921    |   0.0 |  0.17
Output  | 0.00017525 | 0.00017525 | 0.00017525 |   0.0 |  0.00
Modify  | 0.6618     | 0.6618     | 0.6618     |   0.0 |  0.60
Other   |            | 0.1028     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396797.0 ave      396797 max      396797 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396797
Ave neighs/atom = 99.199250
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 = 292.792565688306, Press = -0.0789439486824507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -14935.023   -14935.023   -15086.295   -15086.295    292.64646    292.64646    68835.698    68835.698    725.11986    725.11986 
   41000   -14937.568   -14937.568   -15088.551   -15088.551    292.08848    292.08848    68810.859    68810.859    965.85001    965.85001 
Loop time of 108.631 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.795 ns/day, 30.175 hours/ns, 9.205 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.68     | 107.68     | 107.68     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18767    | 0.18767    | 0.18767    |   0.0 |  0.17
Output  | 0.00017535 | 0.00017535 | 0.00017535 |   0.0 |  0.00
Modify  | 0.66197    | 0.66197    | 0.66197    |   0.0 |  0.61
Other   |            | 0.1026     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396889.0 ave      396889 max      396889 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396889
Ave neighs/atom = 99.222250
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 = 292.825683314928, Press = -0.306800113400192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -14937.568   -14937.568   -15088.551   -15088.551    292.08848    292.08848    68810.859    68810.859    965.85001    965.85001 
   42000   -14934.455   -14934.455   -15087.458   -15087.458    295.99485    295.99485    68780.748    68780.748    1947.3463    1947.3463 
Loop time of 108.952 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.793 ns/day, 30.264 hours/ns, 9.178 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108        | 108        | 108        |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18811    | 0.18811    | 0.18811    |   0.0 |  0.17
Output  | 0.00017596 | 0.00017596 | 0.00017596 |   0.0 |  0.00
Modify  | 0.66147    | 0.66147    | 0.66147    |   0.0 |  0.61
Other   |            | 0.1033     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397130.0 ave      397130 max      397130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397130
Ave neighs/atom = 99.282500
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 = 292.858956464285, Press = -1.13875107726043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -14934.455   -14934.455   -15087.458   -15087.458    295.99485    295.99485    68780.748    68780.748    1947.3463    1947.3463 
   43000    -14933.24    -14933.24   -15086.994   -15086.994    297.44826    297.44826    68931.921    68931.921   -1870.1987   -1870.1987 
Loop time of 109.273 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.791 ns/day, 30.354 hours/ns, 9.151 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.32     | 108.32     | 108.32     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18708    | 0.18708    | 0.18708    |   0.0 |  0.17
Output  | 0.00023459 | 0.00023459 | 0.00023459 |   0.0 |  0.00
Modify  | 0.66263    | 0.66263    | 0.66263    |   0.0 |  0.61
Other   |            | 0.1015     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397121.0 ave      397121 max      397121 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397121
Ave neighs/atom = 99.280250
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 = 292.865165586944, Press = 0.141257262634187
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000    -14933.24    -14933.24   -15086.994   -15086.994    297.44826    297.44826    68931.921    68931.921   -1870.1987   -1870.1987 
   44000   -14938.455   -14938.455   -15087.803   -15087.803    288.92313    288.92313    68865.567    68865.567   -353.60002   -353.60002 
Loop time of 109.262 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.791 ns/day, 30.350 hours/ns, 9.152 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.31     | 108.31     | 108.31     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18677    | 0.18677    | 0.18677    |   0.0 |  0.17
Output  | 0.00017562 | 0.00017562 | 0.00017562 |   0.0 |  0.00
Modify  | 0.66424    | 0.66424    | 0.66424    |   0.0 |  0.61
Other   |            | 0.1015     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396644.0 ave      396644 max      396644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396644
Ave neighs/atom = 99.161000
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 = 292.859920253994, Press = -0.25683204253982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -14938.455   -14938.455   -15087.803   -15087.803    288.92313    288.92313    68865.567    68865.567   -353.60002   -353.60002 
   45000   -14935.067   -14935.067   -15087.259   -15087.259    294.42509    294.42509    68883.847    68883.847    -694.6132    -694.6132 
Loop time of 108.769 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.794 ns/day, 30.214 hours/ns, 9.194 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.82     | 107.82     | 107.82     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18855    | 0.18855    | 0.18855    |   0.0 |  0.17
Output  | 0.00018018 | 0.00018018 | 0.00018018 |   0.0 |  0.00
Modify  | 0.66193    | 0.66193    | 0.66193    |   0.0 |  0.61
Other   |            | 0.1022     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396800.0 ave      396800 max      396800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396800
Ave neighs/atom = 99.200000
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 = 292.836690580505, Press = -0.0457847897953719
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -14935.067   -14935.067   -15087.259   -15087.259    294.42509    294.42509    68883.847    68883.847    -694.6132    -694.6132 
   46000   -14932.468   -14932.468   -15087.637   -15087.637    300.18329    300.18329     68856.23     68856.23    19.310217    19.310217 
Loop time of 109.598 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.788 ns/day, 30.444 hours/ns, 9.124 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.65     | 108.65     | 108.65     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18947    | 0.18947    | 0.18947    |   0.0 |  0.17
Output  | 0.00023082 | 0.00023082 | 0.00023082 |   0.0 |  0.00
Modify  | 0.66111    | 0.66111    | 0.66111    |   0.0 |  0.60
Other   |            | 0.1019     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396845.0 ave      396845 max      396845 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396845
Ave neighs/atom = 99.211250
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 = 292.831499699872, Press = -0.680214232417336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -14932.468   -14932.468   -15087.637   -15087.637    300.18329    300.18329     68856.23     68856.23    19.310217    19.310217 
   47000   -14935.131   -14935.131   -15087.155   -15087.155    294.10181    294.10181    68927.858    68927.858   -1815.2694   -1815.2694 
Loop time of 110.593 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.781 ns/day, 30.720 hours/ns, 9.042 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.64     | 109.64     | 109.64     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18872    | 0.18872    | 0.18872    |   0.0 |  0.17
Output  | 0.00023278 | 0.00023278 | 0.00023278 |   0.0 |  0.00
Modify  | 0.66391    | 0.66391    | 0.66391    |   0.0 |  0.60
Other   |            | 0.1014     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396768.0 ave      396768 max      396768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396768
Ave neighs/atom = 99.192000
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 = 292.820116982598, Press = -1.37696861535643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -14935.131   -14935.131   -15087.155   -15087.155    294.10181    294.10181    68927.858    68927.858   -1815.2694   -1815.2694 
   48000   -14934.569   -14934.569   -15088.158   -15088.158    297.12895    297.12895    68814.848    68814.848    973.05848    973.05848 
Loop time of 110.284 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.783 ns/day, 30.634 hours/ns, 9.068 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.33     | 109.33     | 109.33     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18739    | 0.18739    | 0.18739    |   0.0 |  0.17
Output  | 0.00017751 | 0.00017751 | 0.00017751 |   0.0 |  0.00
Modify  | 0.66622    | 0.66622    | 0.66622    |   0.0 |  0.60
Other   |            | 0.1018     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396625.0 ave      396625 max      396625 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396625
Ave neighs/atom = 99.156250
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 = 292.862368455017, Press = 0.0299216454291792
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -14934.569   -14934.569   -15088.158   -15088.158    297.12895    297.12895    68814.848    68814.848    973.05848    973.05848 
   49000   -14934.705   -14934.705   -15088.012   -15088.012    296.58438    296.58438    68838.905    68838.905    386.02135    386.02135 
Loop time of 109.814 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.787 ns/day, 30.504 hours/ns, 9.106 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.86     | 108.86     | 108.86     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18842    | 0.18842    | 0.18842    |   0.0 |  0.17
Output  | 0.0001768  | 0.0001768  | 0.0001768  |   0.0 |  0.00
Modify  | 0.66171    | 0.66171    | 0.66171    |   0.0 |  0.60
Other   |            | 0.1012     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396950.0 ave      396950 max      396950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396950
Ave neighs/atom = 99.237500
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 = 292.884467174489, Press = -0.503073846259325
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -14934.705   -14934.705   -15088.012   -15088.012    296.58438    296.58438    68838.905    68838.905    386.02135    386.02135 
   50000   -14936.535   -14936.535   -15088.249   -15088.249    293.50082    293.50082    68793.238    68793.238    1513.0807    1513.0807 
Loop time of 109.467 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.789 ns/day, 30.407 hours/ns, 9.135 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.52     | 108.52     | 108.52     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18741    | 0.18741    | 0.18741    |   0.0 |  0.17
Output  | 0.00017714 | 0.00017714 | 0.00017714 |   0.0 |  0.00
Modify  | 0.66163    | 0.66163    | 0.66163    |   0.0 |  0.60
Other   |            | 0.1018     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396949.0 ave      396949 max      396949 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396949
Ave neighs/atom = 99.237250
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 = 292.897997996333, Press = -0.651132424403319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -14936.535   -14936.535   -15088.249   -15088.249    293.50082    293.50082    68793.238    68793.238    1513.0807    1513.0807 
   51000   -14936.384   -14936.384   -15087.073   -15087.073      291.517      291.517    68902.215    68902.215   -1157.0282   -1157.0282 
Loop time of 109.333 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.790 ns/day, 30.370 hours/ns, 9.146 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.38     | 108.38     | 108.38     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18808    | 0.18808    | 0.18808    |   0.0 |  0.17
Output  | 0.00017632 | 0.00017632 | 0.00017632 |   0.0 |  0.00
Modify  | 0.66127    | 0.66127    | 0.66127    |   0.0 |  0.60
Other   |            | 0.1017     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397167.0 ave      397167 max      397167 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397167
Ave neighs/atom = 99.291750
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 = 292.923578948942, Press = -0.365372159655174
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -14936.384   -14936.384   -15087.073   -15087.073      291.517      291.517    68902.215    68902.215   -1157.0282   -1157.0282 
   52000   -14939.252   -14939.252   -15089.541   -15089.541    290.74359    290.74359    68835.747    68835.747    187.95064    187.95064 
Loop time of 108.446 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.797 ns/day, 30.124 hours/ns, 9.221 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.49     | 107.49     | 107.49     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18844    | 0.18844    | 0.18844    |   0.0 |  0.17
Output  | 0.00017671 | 0.00017671 | 0.00017671 |   0.0 |  0.00
Modify  | 0.66138    | 0.66138    | 0.66138    |   0.0 |  0.61
Other   |            | 0.1023     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396727.0 ave      396727 max      396727 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396727
Ave neighs/atom = 99.181750
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 = 292.917986501025, Press = -0.465417272045725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -14939.252   -14939.252   -15089.541   -15089.541    290.74359    290.74359    68835.747    68835.747    187.95064    187.95064 
   53000   -14934.326   -14934.326   -15084.967   -15084.967    291.42429    291.42429    68883.995    68883.995    -357.2342    -357.2342 
Loop time of 108.748 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.794 ns/day, 30.208 hours/ns, 9.196 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.8      | 107.8      | 107.8      |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18826    | 0.18826    | 0.18826    |   0.0 |  0.17
Output  | 0.00047344 | 0.00047344 | 0.00047344 |   0.0 |  0.00
Modify  | 0.66193    | 0.66193    | 0.66193    |   0.0 |  0.61
Other   |            | 0.1018     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396945.0 ave      396945 max      396945 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396945
Ave neighs/atom = 99.236250
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 = 292.910559044568, Press = 0.449347906090215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -14934.326   -14934.326   -15084.967   -15084.967    291.42429    291.42429    68883.995    68883.995    -357.2342    -357.2342 
   54000   -14931.495   -14931.495   -15085.892   -15085.892    298.69059    298.69059    68819.107    68819.107    1245.7634    1245.7634 
Loop time of 109.996 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.785 ns/day, 30.554 hours/ns, 9.091 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.04     | 109.04     | 109.04     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18948    | 0.18948    | 0.18948    |   0.0 |  0.17
Output  | 0.00017563 | 0.00017563 | 0.00017563 |   0.0 |  0.00
Modify  | 0.66244    | 0.66244    | 0.66244    |   0.0 |  0.60
Other   |            | 0.1021     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396666.0 ave      396666 max      396666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396666
Ave neighs/atom = 99.166500
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 = 292.929861786215, Press = 0.261789365812234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -14931.495   -14931.495   -15085.892   -15085.892    298.69059    298.69059    68819.107    68819.107    1245.7634    1245.7634 
   55000   -14939.224   -14939.224   -15087.355   -15087.355    286.56962    286.56962    68870.243    68870.243   -405.05443   -405.05443 
Loop time of 109.197 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.791 ns/day, 30.333 hours/ns, 9.158 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.24     | 108.24     | 108.24     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18677    | 0.18677    | 0.18677    |   0.0 |  0.17
Output  | 0.00017855 | 0.00017855 | 0.00017855 |   0.0 |  0.00
Modify  | 0.66491    | 0.66491    | 0.66491    |   0.0 |  0.61
Other   |            | 0.1009     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396964.0 ave      396964 max      396964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396964
Ave neighs/atom = 99.241000
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 = 292.951677292165, Press = -0.214117202950035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -14939.224   -14939.224   -15087.355   -15087.355    286.56962    286.56962    68870.243    68870.243   -405.05443   -405.05443 
   56000   -14933.143   -14933.143   -15086.282   -15086.282     296.2576     296.2576    68910.025    68910.025   -1179.6865   -1179.6865 
Loop time of 108.996 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.793 ns/day, 30.277 hours/ns, 9.175 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.04     | 108.04     | 108.04     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18717    | 0.18717    | 0.18717    |   0.0 |  0.17
Output  | 0.00017794 | 0.00017794 | 0.00017794 |   0.0 |  0.00
Modify  | 0.66406    | 0.66406    | 0.66406    |   0.0 |  0.61
Other   |            | 0.1022     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396965.0 ave      396965 max      396965 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396965
Ave neighs/atom = 99.241250
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 = 292.977734981601, Press = -0.67369454163642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000   -14933.143   -14933.143   -15086.282   -15086.282     296.2576     296.2576    68910.025    68910.025   -1179.6865   -1179.6865 
   57000   -14933.058   -14933.058   -15084.115   -15084.115    292.23016    292.23016    68878.529    68878.529   -46.141173   -46.141173 
Loop time of 109.083 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.792 ns/day, 30.301 hours/ns, 9.167 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.13     | 108.13     | 108.13     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18732    | 0.18732    | 0.18732    |   0.0 |  0.17
Output  | 0.00017514 | 0.00017514 | 0.00017514 |   0.0 |  0.00
Modify  | 0.66391    | 0.66391    | 0.66391    |   0.0 |  0.61
Other   |            | 0.1013     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396750.0 ave      396750 max      396750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396750
Ave neighs/atom = 99.187500
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
68855.1679058014

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0