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_57.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 = 57 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: 57 5700
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main_MD> Size of nv and nvoiz: 57 5700
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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 = 57
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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> 2.8363926796507941E-003 -0.11965109778079933 -0.10188419918157172 initial drift of cluster / NP1 for coalescence
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init> 0.37228314975463506 0.34803499309287367 0.34444172910001514 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8627126377858338E-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) 2.23024 1.25394 -1.26028
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force_rgl> df(natom) 1.48738 0.39740 -0.59885
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preparo> THERMALIZATION PROCESS AT 300.24533341018486
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -141.76687766293125 2.6682354793714298 -144.43511314230267 3.8125689638290411E-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) -0.78361 -0.55077 -1.55358
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force_rgl> df(natom) 1.63105 0.75363 1.05691
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -141.7664310 -144.1726194 2.4061884 -141.7661080 1.7814 351.5042
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10.0000 -141.7673049 -144.6490252 2.8817202 -141.7659690 1.7814 340.0208
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15.0000 -141.7658428 -144.1287612 2.3629184 -141.7661781 1.7814 348.2803
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20.0000 -141.7658442 -144.4848929 2.7190487 -141.7661850 1.7814 347.2823
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25.0000 -141.7660372 -144.3640829 2.5980457 -141.7661911 1.7814 346.6937
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30.0000 -141.7667426 -144.4084776 2.6417350 -141.7661268 1.7814 339.8599
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35.0000 -141.7661634 -144.0834246 2.3172612 -141.7661752 1.7814 343.6273
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40.0000 -141.7664113 -144.4171820 2.6507708 -141.7660890 1.7814 353.2326
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45.0000 -141.7662382 -144.2609211 2.4946829 -141.7660555 1.7814 336.8848
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50.0000 -141.7661850 -144.1651380 2.3989530 -141.7659754 1.7814 346.2538
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55.0000 -146.9475615 -146.9475711 0.0000097 -146.8527641 1.4379 3.9691
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60.0000 -146.9476924 -146.9476925 0.0000001 -146.9476693 1.4315 0.0003
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65.0000 -146.9476927 -146.9476927 0.0000000 -146.9476927 1.4315 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -146.94769272325772 3.4454591995536670E-009
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