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_77.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 = 77 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: 77 7700
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main_MD> Size of nv and nvoiz: 77 7700
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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 = 77
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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> 0.13783406060539397 2.4275941602212376E-002 -7.5426107224273842E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32346616858696309 0.35073440356292140 0.28323313328670424 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9474241988141118E-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) 2.64606 1.06464 3.33277
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force_rgl> df(natom) 0.99977 1.76479 2.10827
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preparo> THERMALIZATION PROCESS AT 328.28007221694656
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -193.80391775676662 4.2205377925037677 -198.02445554927039 3.8907866583182409E-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) -0.70832 -0.93134 -1.13138
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force_rgl> df(natom) 1.17899 1.66988 0.85611
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -193.8042667 -197.8286180 4.0243514 -193.8037961 1.8424 382.4918
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10.0000 -193.8022342 -197.0550698 3.2528356 -193.8037264 1.8424 382.5727
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15.0000 -193.8028374 -197.4961763 3.6933388 -193.8036200 1.8424 382.0865
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20.0000 -193.8032164 -197.5738326 3.7706161 -193.8037157 1.8424 381.7278
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25.0000 -193.8035295 -197.7448394 3.9413099 -193.8035649 1.8424 379.4544
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30.0000 -193.8036827 -197.7878600 3.9841773 -193.8036124 1.8424 380.1918
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35.0000 -193.8026764 -197.5540576 3.7513812 -193.8035835 1.8424 382.0578
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40.0000 -193.8052094 -198.0490973 4.2438879 -193.8035838 1.8424 381.0855
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45.0000 -193.8029335 -197.2473277 3.4443943 -193.8036090 1.8424 381.1986
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50.0000 -193.8030671 -197.4049332 3.6018661 -193.8035593 1.8424 379.3108
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55.0000 -201.7086308 -201.7086308 0.0000000 -201.5965208 1.4119 4.5219
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60.0000 -201.7086308 -201.7086308 0.0000000 -201.7086308 1.4057 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -201.70863077377604 7.1712327308657521E-017
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