67 lines
4.4 KiB
Plaintext
67 lines
4.4 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: quenching
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoQuench_69.xyz
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read_input> Finish reading initial positions
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read_input> Validating positions
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read_input> Initializing random number generator
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read_input> Checking program
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read_rgl> START READING FILE ../pot.pot
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read_rgl>> END READING FILE ../pot.pot
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READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
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READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
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read_rgl> PARAMETERS SELECTION
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FOR IMET1 :: Ag 4
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ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
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p :: 10.850000000000000 q :: 3.1800000000000002
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ATOMIC RADIUS :: 1.4450000999999999
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choice_pot> values:
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frac = 0.12062503764379931 arete = 4.0870774781009569
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choice_pot> mass is== 108.00000000000000 for elem1=
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read_input> ntipo1 = 69 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 50
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main_MD> Size of nv and nvoiz: 69 6900
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main_MD> Size of nv and nvoiz: 69 6900
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main_MD> Number of time-steps (npas) = 50000
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main_MD> Number of CVs (num_cv) = 1
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main_MD> Max allowed number of atoms = 2900
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main_MD> Max number of atoms = 69
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 5.3751756365613287E-002 -5.9903243334005964E-002 -0.11512854642391296 initial drift of cluster / NP1 for coalescence
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init> 0.34600453854098878 0.35431975190665066 0.32092241499056512 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8903553911851299E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.80848 -0.43471 0.67953
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force_rgl> df(natom) 3.38946 -0.66120 0.48489
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preparo> THERMALIZATION PROCESS AT 309.45738420389040
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -174.27327500537913 3.5347406704104065 -177.80801567578953 3.6931324915995148E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for quenching
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main_MD> Now the computation of EXECUTION TIME starts
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.08703 -0.47281 -0.10765
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force_rgl> df(natom) 2.00170 0.94727 2.31023
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -174.2708178 -176.9735856 2.7027678 -174.2717994 1.7404 318.9482
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10.0000 -174.2709997 -176.8354884 2.5644887 -174.2719539 1.7404 320.1483
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15.0000 -174.2719406 -177.2787081 3.0067676 -174.2719050 1.7404 319.8443
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20.0000 -174.2713182 -176.6359356 2.3646174 -174.2719537 1.7404 319.3293
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25.0000 -174.2710010 -176.7457049 2.4747038 -174.2719030 1.7404 319.5406
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30.0000 -174.2743264 -177.6618028 3.3874764 -174.2718578 1.7404 318.5919
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35.0000 -174.2712729 -177.2661230 2.9948501 -174.2718980 1.7404 320.0313
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40.0000 -174.2723370 -177.1331383 2.8608014 -174.2717760 1.7404 318.1617
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45.0000 -174.2722637 -177.0281906 2.7559269 -174.2718630 1.7404 319.3161
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50.0000 -174.2721377 -177.2709588 2.9988211 -174.2719362 1.7404 319.7108
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55.0000 -179.9725190 -179.9725190 0.0000000 -179.9164348 1.4048 3.0479
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60.0000 -179.9725190 -179.9725190 0.0000000 -179.9725190 1.4015 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -179.97251902491934 2.8781272418075330E-016
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