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_86.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 = 86 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: 86 8600
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main_MD> Size of nv and nvoiz: 86 8600
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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 = 86
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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> 0.10435243798491638 -5.3634871115097703E-002 -0.13352951491040582 initial drift of cluster / NP1 for coalescence
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init> 0.33629102839297537 0.35497957741958414 0.33316353557870781 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9236015994025389E-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) -1.49214 0.21455 0.47162
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force_rgl> df(natom) 1.02059 -0.78853 -0.47801
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preparo> THERMALIZATION PROCESS AT 321.69134044104300
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -216.76510865362329 3.3254333163840699 -220.09054197000737 3.9965815501127931E-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) 2.93554 2.12307 2.58567
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force_rgl> df(natom) -1.19884 -1.51190 -1.04254
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -216.7674895 -221.3967174 4.6292279 -216.7670132 1.8956 374.9496
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10.0000 -216.7680494 -220.7973508 4.0293015 -216.7670663 1.8956 372.1228
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15.0000 -216.7656717 -220.6213782 3.8557064 -216.7670412 1.8956 372.4927
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20.0000 -216.7674127 -221.1425614 4.3751487 -216.7669717 1.8956 369.7969
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25.0000 -216.7670752 -220.8746750 4.1075998 -216.7670095 1.8956 373.7440
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30.0000 -216.7658997 -220.3490902 3.5831905 -216.7670139 1.8956 374.5785
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35.0000 -216.7675726 -220.7480633 3.9804907 -216.7669395 1.8956 370.1330
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40.0000 -216.7681854 -221.4015047 4.6333193 -216.7669509 1.8956 370.0689
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45.0000 -216.7664555 -220.8580562 4.0916007 -216.7668396 1.8956 369.4245
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50.0000 -216.7669615 -220.9782731 4.2113115 -216.7668829 1.8956 368.3137
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55.0000 -225.4032450 -225.4032487 0.0000037 -225.2839086 1.4585 4.0300
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60.0000 -225.4032699 -225.4032699 0.0000000 -225.4032672 1.4523 0.0000
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65.0000 -225.4032699 -225.4032699 0.0000000 -225.4032699 1.4523 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -225.40326987281748 6.8746697037631840E-011
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