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_59.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 = 59 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: 59 5900
|
|
main_MD> Size of nv and nvoiz: 59 5900
|
|
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 = 59
|
|
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> 3.7406737883572933E-002 -1.7246280168352401E-002 9.2668717848409642E-003 initial drift of cluster / NP1 for coalescence
|
|
init> 0.29451070037227306 0.29514313564284467 0.29091336888703928 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.8688908061180978E-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) -1.70560 0.43851 0.84804
|
|
force_rgl> df(natom) 1.56973 -1.37188 -0.53155
|
|
preparo> THERMALIZATION PROCESS AT 301.55443274845743
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -149.28218340189355 1.5117804947325595 -150.79396389662611 3.5012098989329634E-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) -0.77698 -0.12132 -1.53169
|
|
force_rgl> df(natom) 0.37095 -0.06444 -0.70933
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -149.2820493 -150.7874692 1.5054199 -149.2824976 1.6342 212.8166
|
|
10.0000 -149.2826965 -150.8299096 1.5472131 -149.2825568 1.6342 213.1089
|
|
15.0000 -149.2831010 -150.9625349 1.6794339 -149.2825579 1.6342 212.3453
|
|
20.0000 -149.2826657 -151.0103563 1.7276905 -149.2825896 1.6342 213.1468
|
|
25.0000 -149.2824012 -150.9774763 1.6950751 -149.2825725 1.6342 212.8208
|
|
30.0000 -149.2830335 -150.9500857 1.6670522 -149.2827109 1.6342 211.9892
|
|
35.0000 -149.2817602 -150.7961254 1.5143653 -149.2824710 1.6342 212.4001
|
|
40.0000 -149.2823888 -150.9932422 1.7108534 -149.2825272 1.6342 213.2602
|
|
45.0000 -149.2819647 -150.8137852 1.5318204 -149.2826272 1.6342 213.7271
|
|
50.0000 -149.2822809 -150.9469421 1.6646612 -149.2826190 1.6342 213.5239
|
|
55.0000 -152.5603263 -152.5603263 0.0000000 -152.5252319 1.4203 2.1597
|
|
60.0000 -152.5603263 -152.5603263 0.0000000 -152.5603263 1.4180 0.0000
|
|
60.000000000000000 QUENCHING END FOR TPAR<TMIN -152.56032630744568 1.9071697669130591E-013
|