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_44.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 = 44 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: 44 4400
|
|
main_MD> Size of nv and nvoiz: 44 4400
|
|
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 = 44
|
|
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> -8.7214723855763316E-004 -0.13775451730170571 -9.7814425886978473E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.37963250186154957 0.35744030685168943 0.33305608358507643 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.8811862729788730E-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) -0.10636 0.09553 -1.36426
|
|
force_rgl> df(natom) 0.20770 1.43022 2.17526
|
|
preparo> THERMALIZATION PROCESS AT 308.06948540439703
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -108.68705629956308 1.6138129013211069 -110.30086920088419 3.6843543010292091E-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) -2.31659 -0.60919 -1.72316
|
|
force_rgl> df(natom) 0.94113 1.78797 2.02167
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -108.6856379 -109.9615937 1.2759559 -108.6867401 1.6940 273.6443
|
|
10.0000 -108.6870950 -110.2811853 1.5940904 -108.6867609 1.6940 276.5866
|
|
15.0000 -108.6863330 -110.2613138 1.5749808 -108.6868006 1.6940 272.9662
|
|
20.0000 -108.6869993 -110.2212516 1.5342522 -108.6867562 1.6940 278.5515
|
|
25.0000 -108.6856262 -109.9857292 1.3001030 -108.6868349 1.6940 275.2399
|
|
30.0000 -108.6872578 -110.4308311 1.7435733 -108.6867029 1.6940 277.0618
|
|
35.0000 -108.6864327 -110.0734904 1.3870577 -108.6867678 1.6940 278.5553
|
|
40.0000 -108.6872349 -110.3348631 1.6476282 -108.6867032 1.6940 276.5389
|
|
45.0000 -108.6864147 -110.3395187 1.6531040 -108.6867586 1.6940 275.3783
|
|
50.0000 -108.6869383 -110.2893237 1.6023854 -108.6866410 1.6940 271.7287
|
|
55.0000 -111.9608786 -111.9608816 0.0000030 -111.8828915 1.4376 3.4092
|
|
60.0000 -111.9608960 -111.9608960 0.0000000 -111.9608944 1.4313 0.0000
|
|
65.0000 -111.9608960 -111.9608960 0.0000000 -111.9608960 1.4313 0.0000
|
|
65.000000000000000 QUENCHING END FOR TPAR<TMIN -111.96089597497730 1.7789850664129356E-013
|