71 lines
4.8 KiB
Plaintext
71 lines
4.8 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_79.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 = 79 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: 79 7900
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main_MD> Size of nv and nvoiz: 79 7900
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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 = 79
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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> 1.6250511450593936E-002 1.7050601800438204E-004 5.9753678266571214E-002 initial drift of cluster / NP1 for coalescence
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init> 0.26809107977266727 0.31504213238810908 0.31644173042040602 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6771523130501361E-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) -0.39556 -0.63388 0.41681
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force_rgl> df(natom) 0.23340 1.06322 -3.60875
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preparo> THERMALIZATION PROCESS AT 1171.4336308271752
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -172.67452754414811 12.428184553039239 -185.10271209718735 6.9294943975526811E-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) -1.74090 0.02901 -5.97420
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force_rgl> df(natom) 0.35543 0.13971 2.40246
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -172.6779909 -185.7968770 13.1188861 -172.6739125 3.2793 1261.1035
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10.0000 -172.6617286 -184.2470601 11.5853315 -172.6743998 3.2793 1265.9128
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15.0000 -172.6700326 -184.8791660 12.2091334 -172.6741511 3.2793 1251.8064
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20.0000 -172.6820687 -186.1309265 13.4488578 -172.6740135 3.2793 1267.5054
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25.0000 -172.6725925 -185.2977886 12.6251961 -172.6743758 3.2793 1258.0448
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30.0000 -172.6724062 -184.6005168 11.9281106 -172.6738206 3.2793 1234.1069
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35.0000 -172.6719518 -186.0478193 13.3758674 -172.6742249 3.2793 1269.1850
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40.0000 -172.6749422 -186.3734250 13.6984828 -172.6739284 3.2793 1272.2128
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45.0000 -172.6718281 -186.5585472 13.8867190 -172.6738987 3.2793 1250.6411
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50.0000 -172.6795947 -187.0609885 14.3813937 -172.6736135 3.2793 1237.7651
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55.0000 -202.8391939 -202.8441007 0.0049068 -201.0795226 1.7365 21.4313
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60.0000 -203.2219151 -203.2406019 0.0186868 -202.9874665 1.6328 0.6929
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65.0000 -204.2882080 -204.2892853 0.0010774 -203.9204898 1.5822 1.6742
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70.0000 -204.3212090 -204.3212183 0.0000093 -204.3148479 1.5607 0.0532
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75.0000 -204.3213973 -204.3213974 0.0000001 -204.3213548 1.5604 0.0003
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80.0000 -204.3213993 -204.3213993 0.0000000 -204.3213989 1.5604 0.0000
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80.000000000000000 QUENCHING END FOR TPAR<TMIN -204.32139930636268 7.9939761871207658E-008
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