72 lines
4.9 KiB
Plaintext
72 lines
4.9 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_82.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 = 82 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: 82 8200
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main_MD> Size of nv and nvoiz: 82 8200
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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 = 82
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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> 9.2964344789842959E-003 -5.3966005324589100E-003 5.6890261106345562E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27218605404426882 0.31035877340380097 0.31633647584211994 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.8636475073610616E-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) -1.30348 0.86415 0.31195
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force_rgl> df(natom) -0.96491 0.68550 -0.43088
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preparo> THERMALIZATION PROCESS AT 1288.7549679735437
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -182.46271088381218 10.400372679140554 -192.86308356295274 6.6751093771497572E-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) 0.89876 -0.04204 0.23399
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force_rgl> df(natom) 0.78584 1.56176 1.99356
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -182.4638887 -194.4617108 11.9978221 -182.4650850 3.1489 1143.6057
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10.0000 -182.4678120 -194.5972467 12.1294347 -182.4654501 3.1489 1143.7714
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15.0000 -182.4726685 -195.3951086 12.9224402 -182.4652192 3.1489 1123.4290
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20.0000 -182.4690311 -195.7253142 13.2562831 -182.4648359 3.1490 1110.8486
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25.0000 -182.4683006 -194.9899367 12.5216361 -182.4651500 3.1489 1160.5928
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30.0000 -182.4653552 -193.7864395 11.3210842 -182.4654465 3.1489 1148.9767
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35.0000 -182.4647785 -193.8609460 11.3961676 -182.4654554 3.1489 1155.9873
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40.0000 -182.4623680 -194.8734102 12.4110421 -182.4650077 3.1490 1131.4652
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45.0000 -182.4665121 -194.5596103 12.0930981 -182.4655936 3.1489 1141.3355
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50.0000 -182.4715007 -194.7754449 12.3039442 -182.4654426 3.1489 1122.2620
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55.0000 -211.0135812 -211.0165079 0.0029267 -209.9441524 1.6931 18.8470
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60.0000 -211.0526226 -211.0528015 0.0001789 -211.0448161 1.6348 0.0539
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65.0000 -211.1034442 -211.1039208 0.0004767 -211.0749525 1.6332 0.0787
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70.0000 -211.1298326 -211.1304569 0.0006243 -211.1166978 1.6309 0.0433
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75.0000 -211.1542871 -211.1543661 0.0000790 -211.1469279 1.6293 0.0421
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80.0000 -211.1547613 -211.1547615 0.0000001 -211.1546887 1.6289 0.0006
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85.0000 -211.1547631 -211.1547631 0.0000000 -211.1547627 1.6289 0.0000
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85.000000000000000 QUENCHING END FOR TPAR<TMIN -211.15476305901592 2.0392081092190747E-007
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