68 lines
4.5 KiB
Plaintext
68 lines
4.5 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_32.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 = 32 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: 32 3200
|
|
main_MD> Size of nv and nvoiz: 32 3200
|
|
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 = 32
|
|
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> 3.3648867877424493E-002 -0.15797721574198675 -0.12869104371574025 initial drift of cluster / NP1 for coalescence
|
|
init> 0.33027616418869510 0.35185685313988624 0.33342475690540035 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.9797122564575152E-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) -0.10501 -0.88996 -2.11416
|
|
force_rgl> df(natom) -3.13344 1.63828 0.68604
|
|
preparo> THERMALIZATION PROCESS AT 338.41181286430145
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -76.271835121739656 1.7475994560389321 -78.019434577778583 3.9891156781832822E-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) 1.16384 1.53065 1.08632
|
|
force_rgl> df(natom) -0.53542 -0.67466 -1.60468
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -76.2689197 -77.9571911 1.6882714 -76.2691982 1.7988 401.6092
|
|
10.0000 -76.2695109 -78.2245126 1.9550018 -76.2692257 1.7988 411.6461
|
|
15.0000 -76.2699504 -78.4238847 2.1539343 -76.2692119 1.7988 406.2647
|
|
20.0000 -76.2694809 -77.9420857 1.6726049 -76.2691339 1.7988 406.8054
|
|
25.0000 -76.2697170 -77.8999538 1.6302368 -76.2691488 1.7988 406.4494
|
|
30.0000 -76.2689575 -77.8587673 1.5898098 -76.2689641 1.7988 387.6824
|
|
35.0000 -76.2694506 -77.9987589 1.7293083 -76.2691019 1.7988 404.7679
|
|
40.0000 -76.2696805 -78.0182269 1.7485464 -76.2691223 1.7988 405.0800
|
|
45.0000 -76.2680031 -77.9700029 1.7019998 -76.2689758 1.7988 377.5418
|
|
50.0000 -76.2691995 -77.9028130 1.6336135 -76.2690692 1.7988 396.4938
|
|
55.0000 -79.8732247 -79.8732366 0.0000118 -79.7799894 1.4505 5.7956
|
|
60.0000 -79.8732984 -79.8732984 0.0000000 -79.8732901 1.4412 0.0002
|
|
65.0000 -79.8732984 -79.8732984 0.0000000 -79.8732984 1.4412 0.0000
|
|
65.000000000000000 QUENCHING END FOR TPAR<TMIN -79.873298447748326 1.2272087814834936E-010
|