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_23.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 = 23 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: 23 2300
|
|
main_MD> Size of nv and nvoiz: 23 2300
|
|
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 = 23
|
|
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> -7.3154658797099176E-002 -1.8956630242970392E-002 1.9435948117058982E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.34433440399193577 0.36120919924237727 0.25908496012596094 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 3.6755845652436184E-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) -0.75192 -2.63865 -2.98147
|
|
force_rgl> df(natom) -4.11516 1.21022 0.69767
|
|
preparo> THERMALIZATION PROCESS AT 1178.0211596045519
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -45.863972829813186 5.0529764194759741 -50.916949249289161 6.1502980675909509E-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) -2.17117 -1.06087 -1.00514
|
|
force_rgl> df(natom) -0.83478 -0.06048 -0.91321
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -45.8590746 -50.3727815 4.5137068 -45.8579901 2.7192 1428.3884
|
|
10.0000 -45.8582120 -50.1453474 4.2871354 -45.8578437 2.7193 1376.5304
|
|
15.0000 -45.8566559 -49.8832800 4.0266241 -45.8581638 2.7192 1354.9293
|
|
20.0000 -45.8625008 -50.6333159 4.7708150 -45.8579928 2.7192 1436.1043
|
|
25.0000 -45.8568792 -49.8560121 3.9991330 -45.8583414 2.7192 1431.4553
|
|
30.0000 -45.8574788 -50.1279820 4.2705032 -45.8581407 2.7192 1423.8698
|
|
35.0000 -45.8587624 -50.1652675 4.3065051 -45.8581580 2.7192 1393.7698
|
|
40.0000 -45.8597423 -50.4642334 4.6044911 -45.8583009 2.7192 1399.5093
|
|
45.0000 -45.8576078 -50.1152865 4.2576787 -45.8580808 2.7192 1376.6210
|
|
50.0000 -45.8592242 -50.7966537 4.9374295 -45.8582796 2.7192 1426.9079
|
|
55.0000 -55.4472649 -55.4474379 0.0001730 -55.0148674 1.5870 23.1416
|
|
60.0000 -55.5012347 -55.5026346 0.0013999 -55.4760074 1.5300 0.3454
|
|
65.0000 -55.7314824 -55.7314826 0.0000001 -55.6972498 1.5026 1.4208
|
|
70.0000 -55.7314839 -55.7314839 0.0000000 -55.7314838 1.4984 0.0000
|
|
70.000000000000000 QUENCHING END FOR TPAR<TMIN -55.731483941699580 6.9481773547543648E-011
|