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_90.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 = 90 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: 90 9000
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main_MD> Size of nv and nvoiz: 90 9000
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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 = 90
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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> 2.5873410983191212E-002 -1.2179423196757315E-002 6.7664509231963321E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29065840096229556 0.31497941019492404 0.29708177239951372 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8534067712265747E-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) -0.41940 0.43965 -0.89673
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force_rgl> df(natom) 0.53182 -1.62965 0.55771
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preparo> THERMALIZATION PROCESS AT 297.41179378586406
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -230.03402292385618 3.5496985123384519 -233.58372143619465 3.7174650445360725E-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) 0.91172 0.46745 1.17855
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force_rgl> df(natom) 0.43886 1.06452 0.82981
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -230.0332263 -233.1551760 3.1219497 -230.0336742 1.7660 291.3551
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10.0000 -230.0321193 -233.2871840 3.2550647 -230.0338777 1.7660 292.6697
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15.0000 -230.0334777 -233.4764870 3.4430093 -230.0338465 1.7660 292.3182
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20.0000 -230.0338280 -233.4174526 3.3836246 -230.0338837 1.7660 292.6388
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25.0000 -230.0351182 -234.1527169 4.1175986 -230.0338227 1.7660 292.0144
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30.0000 -230.0334539 -233.2470517 3.2135978 -230.0338472 1.7660 292.6292
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35.0000 -230.0335861 -233.0091263 2.9755403 -230.0338706 1.7660 292.5894
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40.0000 -230.0334880 -233.3332734 3.2997854 -230.0338522 1.7660 292.5405
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45.0000 -230.0338737 -233.7079411 3.6740674 -230.0339098 1.7660 292.9052
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50.0000 -230.0344288 -233.2817929 3.2473641 -230.0338543 1.7660 292.0750
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55.0000 -236.9847104 -236.9847104 0.0000000 -236.9015442 1.4240 3.2540
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60.0000 -236.9847104 -236.9847104 0.0000000 -236.9847104 1.4199 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -236.98471044518405 5.5064131482978134E-020
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