67 lines
4.4 KiB
Plaintext
67 lines
4.4 KiB
Plaintext
main_MD> Reading input file
|
|
read_input> Process type: quenching
|
|
read_input> Input for metadynamics has been read
|
|
read_input> Metadynamics has not been chosen.
|
|
read_input> Reading initial positions fromtoQuench_16.xyz
|
|
read_input> Finish reading initial positions
|
|
read_input> Validating positions
|
|
read_input> Initializing random number generator
|
|
read_input> Checking program
|
|
read_rgl> START READING FILE ../pot.pot
|
|
read_rgl>> END READING FILE ../pot.pot
|
|
READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
|
|
READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
|
|
read_rgl> PARAMETERS SELECTION
|
|
FOR IMET1 :: Ag 4
|
|
ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
|
|
p :: 10.850000000000000 q :: 3.1800000000000002
|
|
ATOMIC RADIUS :: 1.4450000999999999
|
|
choice_pot> values:
|
|
frac = 0.12062503764379931 arete = 4.0870774781009569
|
|
choice_pot> mass is== 108.00000000000000 for elem1=
|
|
read_input> ntipo1 = 16 ntipo2 = 0
|
|
read_input> Finish reading input
|
|
main_MD> Allocating global variables
|
|
main_MD> Number of outputs that will be created: 50
|
|
main_MD> Size of nv and nvoiz: 16 1600
|
|
main_MD> Size of nv and nvoiz: 16 1600
|
|
main_MD> Number of time-steps (npas) = 50000
|
|
main_MD> Number of CVs (num_cv) = 1
|
|
main_MD> Max allowed number of atoms = 2900
|
|
main_MD> Max number of atoms = 16
|
|
main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
|
|
main_MD> collvar_wanted = F
|
|
main_MD> INPUT AND POTENTIAL FILE READING IS DONE
|
|
main_MD> THERMALIZATION IS STARTING
|
|
init> -0.11273599670635548 1.5418427588066663E-002 5.0149228899343257E-003 initial drift of cluster / NP1 for coalescence
|
|
init> 0.41789805628362547 0.34132905066584646 0.24341205991666728 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.8440539439750602E-003
|
|
preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
|
|
preparo> END t=0 TIME STEP
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.16953 -0.77848 0.57244
|
|
force_rgl> df(natom) 1.21821 0.09915 -0.17460
|
|
preparo> THERMALIZATION PROCESS AT 295.14759073435602
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -36.651878363605313 0.24236130915159479 -36.894239672756910 3.9607827977994412E-004
|
|
preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
|
|
main_MD> Time-loop is starting for quenching
|
|
main_MD> Now the computation of EXECUTION TIME starts
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.87445 1.27054 1.28520
|
|
force_rgl> df(natom) -0.05656 1.04810 -0.89823
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -36.6525340 -37.3404984 0.6879644 -36.6527815 1.6611 327.8189
|
|
10.0000 -36.6525817 -37.2014988 0.5489171 -36.6527624 1.6611 340.0906
|
|
15.0000 -36.6524357 -37.2466218 0.5941861 -36.6527831 1.6611 330.8423
|
|
20.0000 -36.6526372 -37.2231777 0.5705405 -36.6527762 1.6611 331.5067
|
|
25.0000 -36.6533293 -37.4056149 0.7522856 -36.6527510 1.6611 332.5897
|
|
30.0000 -36.6524323 -37.3572887 0.7048564 -36.6527454 1.6611 332.8887
|
|
35.0000 -36.6527505 -37.4040545 0.7513040 -36.6527191 1.6611 324.8804
|
|
40.0000 -36.6524512 -37.4271318 0.7746806 -36.6527765 1.6611 336.8955
|
|
45.0000 -36.6528897 -37.3909496 0.7380599 -36.6527406 1.6611 333.5140
|
|
50.0000 -36.6530083 -37.2792152 0.6262069 -36.6527382 1.6611 337.8779
|
|
55.0000 -38.0756123 -38.0756123 0.0000000 -38.0542512 1.4404 3.9033
|
|
60.0000 -38.0756123 -38.0756123 0.0000000 -38.0756123 1.4370 0.0000
|
|
60.000000000000000 QUENCHING END FOR TPAR<TMIN -38.075612250095155 3.0129851972179126E-025
|