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_49.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 = 49 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: 49 4900
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main_MD> Size of nv and nvoiz: 49 4900
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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 = 49
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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> -1.4085214478458475E-002 -1.7188677337863258E-003 -2.9462380055169268E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29985510704039520 0.30856574960280514 0.29721492632793717 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6314128458628044E-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) -2.37283 -3.11312 -1.56937
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force_rgl> df(natom) -0.34903 0.96405 -2.20831
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preparo> THERMALIZATION PROCESS AT 1135.8483973501216
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -108.15307988123760 4.5796566420901534 -112.73273652332776 5.9029692031686918E-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) -0.34811 1.38756 0.22150
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force_rgl> df(natom) 0.19447 0.23082 -2.71139
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -108.1581489 -116.2703231 8.1121742 -108.1559350 2.7179 1106.8436
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10.0000 -108.1545527 -114.2023490 6.0477962 -108.1562833 2.7179 1113.1462
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15.0000 -108.1552070 -115.5531981 7.3979911 -108.1559398 2.7179 1081.0014
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20.0000 -108.1579494 -114.6852169 6.5272675 -108.1561293 2.7179 1084.2123
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25.0000 -108.1607124 -116.7208713 8.5601588 -108.1560506 2.7179 1108.4471
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30.0000 -108.1569669 -115.6633659 7.5063990 -108.1562264 2.7179 1121.2544
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35.0000 -108.1585100 -115.5350378 7.3765278 -108.1562214 2.7179 1073.0994
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40.0000 -108.1526217 -114.3616204 6.2089987 -108.1559041 2.7179 1085.1527
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45.0000 -108.1563390 -114.5339389 6.3775999 -108.1561444 2.7179 1098.9570
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50.0000 -108.1589252 -115.1802190 7.0212938 -108.1559403 2.7179 1102.9169
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55.0000 -122.8972959 -122.9011561 0.0038602 -121.9171057 1.6902 16.6735
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60.0000 -123.6024386 -123.6045319 0.0020933 -123.2331487 1.5919 2.0093
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65.0000 -123.6846542 -123.6846573 0.0000031 -123.6616555 1.5599 0.2495
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70.0000 -123.6847144 -123.6847145 0.0000001 -123.6847001 1.5582 0.0002
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75.0000 -123.6847156 -123.6847156 0.0000000 -123.6847154 1.5582 0.0000
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75.000000000000000 QUENCHING END FOR TPAR<TMIN -123.68471563625216 2.5239065365191863E-007
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