69 lines
4.6 KiB
Plaintext
69 lines
4.6 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_42.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 = 42 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: 42 4200
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main_MD> Size of nv and nvoiz: 42 4200
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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 = 42
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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> -1.0991834382414890E-002 -3.8486633909984663E-002 3.3558602743783673E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31561581980694314 0.29715843147181364 0.29959714068017401 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7285181987076221E-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) -2.27595 1.10107 8.07814
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force_rgl> df(natom) 1.41973 1.53795 -2.24408
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preparo> THERMALIZATION PROCESS AT 1204.8088439444739
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -87.099879803034398 6.7742293558307116 -93.874109158865110 6.6295515526863422E-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) -1.16704 -1.18171 -2.50054
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force_rgl> df(natom) -6.06247 -4.55201 -2.47243
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -87.1021169 -94.0098628 6.9077460 -87.1006614 3.0456 1402.8996
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10.0000 -87.1000697 -95.1136255 8.0135558 -87.1010667 3.0456 1425.2386
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15.0000 -87.0927879 -94.3356356 7.2428477 -87.1010736 3.0456 1457.8312
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20.0000 -87.1000788 -95.0160963 7.9160175 -87.1007106 3.0456 1479.7959
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25.0000 -87.1019673 -95.3106749 8.2087076 -87.1009396 3.0456 1401.7022
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30.0000 -87.0978373 -92.6535904 5.5557531 -87.1007164 3.0456 1404.1009
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35.0000 -87.0980505 -94.5063428 7.4082923 -87.1007963 3.0456 1387.6692
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40.0000 -87.1022815 -95.7203347 8.6180531 -87.1007807 3.0456 1447.1033
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45.0000 -87.1009611 -95.6093021 8.5083410 -87.1007978 3.0456 1446.9211
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50.0000 -87.0980050 -94.1062895 7.0082844 -87.1009528 3.0456 1449.0133
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55.0000 -105.5358129 -105.5390769 0.0032640 -104.4300866 1.6114 28.6760
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60.0000 -105.5622872 -105.5622883 0.0000011 -105.5596644 1.5179 0.0650
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65.0000 -105.5623000 -105.5623000 0.0000000 -105.5622974 1.5177 0.0000
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70.0000 -105.5623002 -105.5623002 0.0000000 -105.5623001 1.5177 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -105.56230015957921 1.8068598391671303E-008
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