68 lines
4.5 KiB
Plaintext
68 lines
4.5 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_18.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 = 18 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: 18 1800
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main_MD> Size of nv and nvoiz: 18 1800
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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 = 18
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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> -5.6681428393484938E-002 -0.12542485359665770 -0.20504515858585234 initial drift of cluster / NP1 for coalescence
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init> 0.40140276825193366 0.39953459779662603 0.25405657555767963 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8964435080456206E-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) 0.41816 0.72505 0.51374
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force_rgl> df(natom) -0.22498 -0.74394 -1.49293
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preparo> THERMALIZATION PROCESS AT 312.57819904439037
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -41.392424876356337 0.53384055455862001 -41.926265430914960 3.9963903259323093E-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) 1.02695 0.87749 0.53838
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force_rgl> df(natom) 1.33617 1.62621 1.66171
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -41.3919117 -41.9611187 0.5692070 -41.3925104 1.7046 337.7507
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10.0000 -41.3931305 -42.2713269 0.8781964 -41.3925523 1.7046 351.5968
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15.0000 -41.3925091 -42.0778378 0.6853287 -41.3925279 1.7046 339.4288
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20.0000 -41.3918193 -42.1899420 0.7981226 -41.3925786 1.7046 357.1896
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25.0000 -41.3933229 -42.2563741 0.8630511 -41.3926012 1.7046 356.0519
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30.0000 -41.3933057 -42.3862884 0.9929827 -41.3925909 1.7046 363.3805
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35.0000 -41.3926292 -42.2708872 0.8782579 -41.3925521 1.7046 360.1675
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40.0000 -41.3920673 -42.1048791 0.7128118 -41.3926395 1.7046 363.8866
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45.0000 -41.3922122 -42.0993395 0.7071273 -41.3925641 1.7046 341.8317
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50.0000 -41.3923358 -42.1112463 0.7189105 -41.3926503 1.7046 361.2576
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55.0000 -43.1543155 -43.1543301 0.0000146 -43.1163827 1.4536 5.0235
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60.0000 -43.1545237 -43.1545237 0.0000000 -43.1544934 1.4480 0.0014
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65.0000 -43.1545237 -43.1545237 0.0000000 -43.1545237 1.4480 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -43.154523745646848 4.7624893557095738E-010
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