69 lines
4.6 KiB
Plaintext
69 lines
4.6 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_40.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 = 40 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: 40 4000
|
|
main_MD> Size of nv and nvoiz: 40 4000
|
|
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 = 40
|
|
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> -2.9943034427968484E-002 -0.14269241598946536 -0.15391241733219516 initial drift of cluster / NP1 for coalescence
|
|
init> 0.35592944645063207 0.35373587814954005 0.31475104937666465 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.8252045161057679E-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) 0.01637 -1.12799 -1.71295
|
|
force_rgl> df(natom) -0.34268 1.00665 -1.68449
|
|
preparo> THERMALIZATION PROCESS AT 289.26161446898448
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -96.791884806032158 2.2577021769774301 -99.049586983009590 3.9487618311314406E-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) -0.88149 -0.05584 -0.21624
|
|
force_rgl> df(natom) 2.08487 1.31151 1.53162
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -96.7920823 -98.9792565 2.1871742 -96.7923467 1.8132 441.9109
|
|
10.0000 -96.7913702 -98.6923106 1.9009405 -96.7923504 1.8132 439.5186
|
|
15.0000 -96.7915750 -98.8451196 2.0535447 -96.7922776 1.8132 439.3809
|
|
20.0000 -96.7922863 -99.2045385 2.4122522 -96.7923712 1.8132 441.8888
|
|
25.0000 -96.7939539 -99.3216091 2.5276551 -96.7923468 1.8132 440.1245
|
|
30.0000 -96.7928382 -99.0360756 2.2432373 -96.7923401 1.8132 442.5781
|
|
35.0000 -96.7929029 -99.2276780 2.4347752 -96.7923759 1.8132 443.0644
|
|
40.0000 -96.7913526 -98.7604755 1.9691228 -96.7922688 1.8132 426.1747
|
|
45.0000 -96.7944677 -99.3340090 2.5395413 -96.7922929 1.8132 439.8522
|
|
50.0000 -96.7925553 -98.8251504 2.0325951 -96.7923140 1.8132 436.6639
|
|
55.0000 -101.3933830 -101.3933835 0.0000005 -101.3081453 1.4271 5.5119
|
|
60.0000 -101.3933969 -101.3933970 0.0000002 -101.3933915 1.4198 0.0001
|
|
65.0000 -101.3934007 -101.3934007 0.0000001 -101.3933992 1.4198 0.0000
|
|
70.0000 -101.3934018 -101.3934018 0.0000000 -101.3934014 1.4198 0.0000
|
|
70.000000000000000 QUENCHING END FOR TPAR<TMIN -101.39340179433999 1.7059249740642780E-006
|