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_26.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 = 26 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: 26 2600
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main_MD> Size of nv and nvoiz: 26 2600
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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 = 26
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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> -8.5557872278596500E-002 -3.9368202748148701E-002 6.9231565718715485E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30836791695563842 0.36813545518932772 0.25070766214620638 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.5070731385883794E-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) 1.54208 -2.05783 -0.16684
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force_rgl> df(natom) -0.00912 -2.21472 -0.06374
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preparo> THERMALIZATION PROCESS AT 1070.7911325765144
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -54.209170779017839 4.0883789615878454 -58.297549740605682 5.7955415267321709E-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) 0.90707 0.11043 -0.64025
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force_rgl> df(natom) -0.75136 2.85547 6.39251
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -54.2054999 -58.1469381 3.9414382 -54.2083044 2.5628 1192.0422
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10.0000 -54.2073670 -58.5434667 4.3360997 -54.2084998 2.5627 1212.2146
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15.0000 -54.2093868 -58.0761547 3.8667679 -54.2086029 2.5627 1291.8309
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20.0000 -54.2055118 -57.7975088 3.5919969 -54.2085154 2.5627 1275.5900
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25.0000 -54.2091720 -58.6281858 4.4190138 -54.2085966 2.5627 1301.2538
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30.0000 -54.2061438 -59.0997210 4.8935771 -54.2084980 2.5627 1268.7107
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35.0000 -54.2094084 -58.3451862 4.1357779 -54.2085790 2.5627 1229.6817
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40.0000 -54.2073845 -58.5336418 4.3262572 -54.2085609 2.5627 1260.2250
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45.0000 -54.2085432 -58.4702198 4.2616766 -54.2086052 2.5627 1254.7286
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50.0000 -54.2075802 -57.5464659 3.3388857 -54.2084880 2.5627 1209.0429
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55.0000 -61.6999311 -61.7010170 0.0010859 -61.4120316 1.7419 16.9211
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60.0000 -61.7262736 -61.7262747 0.0000011 -61.7217395 1.7067 0.1704
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65.0000 -61.7262810 -61.7262810 0.0000000 -61.7262802 1.7061 0.0000
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70.0000 -61.7262810 -61.7262810 0.0000000 -61.7262810 1.7061 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -61.726281038011507 3.6919438480050480E-010
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