70 lines
4.7 KiB
Plaintext
70 lines
4.7 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_40.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 = 40 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: 40 4000
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main_MD> Size of nv and nvoiz: 40 4000
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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 = 40
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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> -1.8792455606487124E-003 -3.9258415212701438E-002 2.2797610169234873E-003 initial drift of cluster / NP1 for coalescence
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init> 0.32697799509834991 0.30862195592182845 0.29400460753001650 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6802858051509617E-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) -0.07541 0.60242 2.31613
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force_rgl> df(natom) -2.57305 -0.76383 -2.99686
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preparo> THERMALIZATION PROCESS AT 1176.0948814608407
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -89.338315014410611 5.5407402598264062 -94.879055274237018 5.3627656321745838E-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) 0.29826 0.21396 0.03850
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force_rgl> df(natom) -1.22057 -1.18044 -1.19117
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -89.3342848 -93.0114555 3.6771706 -89.3366607 2.4507 900.9453
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10.0000 -89.3368910 -93.5166751 4.1797840 -89.3370789 2.4506 918.5862
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15.0000 -89.3334337 -93.9643639 4.6309302 -89.3369291 2.4507 953.5101
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20.0000 -89.3380132 -94.6272731 5.2892600 -89.3371054 2.4506 913.2779
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25.0000 -89.3349422 -93.7254379 4.3904957 -89.3369657 2.4507 955.6013
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30.0000 -89.3383888 -94.2770669 4.9386781 -89.3368843 2.4507 916.9051
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35.0000 -89.3341826 -93.2529405 3.9187579 -89.3366314 2.4507 901.9783
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40.0000 -89.3378526 -94.0486436 4.7107911 -89.3366602 2.4507 936.9376
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45.0000 -89.3371815 -94.9780121 5.6408306 -89.3369384 2.4507 938.7349
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50.0000 -89.3343288 -93.9660689 4.6317401 -89.3370245 2.4506 941.4593
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55.0000 -100.1907614 -100.1921714 0.0014100 -99.8187646 1.5545 14.6210
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60.0000 -100.2267561 -100.2270132 0.0002571 -100.2163131 1.5205 0.1390
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65.0000 -100.2289616 -100.2289624 0.0000008 -100.2284838 1.5194 0.0077
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70.0000 -100.2289668 -100.2289668 0.0000000 -100.2289661 1.5194 0.0000
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75.0000 -100.2289668 -100.2289668 0.0000000 -100.2289668 1.5194 0.0000
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75.000000000000000 QUENCHING END FOR TPAR<TMIN -100.22896682833031 7.5991103036698525E-011
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