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_84.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 = 84 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: 84 8400
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main_MD> Size of nv and nvoiz: 84 8400
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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 = 84
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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> 0.15223397335222072 5.0674723341033304E-002 -7.3099455415118419E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32674872608181860 0.34476229456557772 0.29369168274577118 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7804466310544181E-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) 0.76205 0.08231 -0.86316
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force_rgl> df(natom) 1.39250 0.79227 -0.15448
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preparo> THERMALIZATION PROCESS AT 274.47960978341229
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -214.39362482911613 2.8742187524962945 -217.26784358161242 3.6727019840812771E-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) 1.26674 2.25894 3.69949
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force_rgl> df(natom) -0.51900 0.64562 -0.10058
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -214.3939083 -217.3244594 2.9305511 -214.3935560 1.7417 262.4850
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10.0000 -214.3927972 -217.0544247 2.6616275 -214.3935683 1.7417 262.1861
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15.0000 -214.3925908 -216.9614952 2.5689045 -214.3934756 1.7417 262.1184
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20.0000 -214.3927313 -217.0830267 2.6902953 -214.3934590 1.7417 261.1048
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25.0000 -214.3945655 -217.5123723 3.1178069 -214.3934698 1.7417 262.7660
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30.0000 -214.3936131 -217.0951730 2.7015598 -214.3935401 1.7417 262.1317
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35.0000 -214.3936591 -217.3506732 2.9570141 -214.3935881 1.7417 262.1359
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40.0000 -214.3928074 -217.0088497 2.6160423 -214.3934511 1.7417 261.3175
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45.0000 -214.3929635 -217.2356795 2.8427160 -214.3934529 1.7417 262.2334
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50.0000 -214.3934972 -217.2517490 2.8582518 -214.3935922 1.7417 262.5831
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55.0000 -220.2244174 -220.2244174 0.0000000 -220.1577433 1.4412 2.9496
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60.0000 -220.2244175 -220.2244175 0.0000000 -220.2244175 1.4377 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -220.22441745017906 1.9527706946058199E-016
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