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_27.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 = 27 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: 27 2700
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main_MD> Size of nv and nvoiz: 27 2700
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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 = 27
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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> -3.6756341401240837E-002 -0.13685648801324021 -0.15165297434894984 initial drift of cluster / NP1 for coalescence
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init> 0.34568897816594979 0.39030422883668642 0.31735202810710034 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8964435080456206E-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) -0.80068 -3.91440 -0.52619
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force_rgl> df(natom) 1.58877 -0.13139 2.13688
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preparo> THERMALIZATION PROCESS AT 312.51116181370691
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -64.051639680469407 1.6809834630882523 -65.732623143557660 3.8901240714977813E-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) 1.33362 1.14583 1.84138
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force_rgl> df(natom) -0.14745 0.29312 0.31008
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -64.0505880 -65.3717093 1.3211213 -64.0507030 1.7333 357.7587
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10.0000 -64.0504376 -65.2544154 1.2039778 -64.0506882 1.7333 350.4390
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15.0000 -64.0511290 -65.4909543 1.4398254 -64.0507824 1.7332 358.0363
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20.0000 -64.0503637 -65.2496649 1.1993012 -64.0507574 1.7332 352.4822
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25.0000 -64.0505679 -65.3939947 1.3434268 -64.0507658 1.7332 363.4512
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30.0000 -64.0504001 -65.2033211 1.1529210 -64.0506844 1.7333 342.8083
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35.0000 -64.0505313 -65.2619651 1.2114338 -64.0508122 1.7332 357.9414
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40.0000 -64.0501678 -65.2284755 1.1783077 -64.0507866 1.7332 362.9140
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45.0000 -64.0505827 -65.2439415 1.1933589 -64.0507410 1.7333 360.3135
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50.0000 -64.0504054 -65.4207061 1.3703007 -64.0507093 1.7333 354.3959
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55.0000 -66.6730989 -66.6731017 0.0000028 -66.6261719 1.4471 3.9044
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60.0000 -66.6731349 -66.6731349 0.0000000 -66.6731314 1.4419 0.0002
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65.0000 -66.6731350 -66.6731350 0.0000000 -66.6731350 1.4419 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -66.673134976918746 1.7936678005099704E-007
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