69 lines
4.6 KiB
Plaintext
69 lines
4.6 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_39.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 = 39 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: 39 3900
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main_MD> Size of nv and nvoiz: 39 3900
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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 = 39
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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> -1.8654262265989256E-002 -4.0937866785814875E-002 -8.5983939859792854E-003 initial drift of cluster / NP1 for coalescence
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init> 0.32410599883613972 0.31642251710354607 0.29680981695958625 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6693068756654479E-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) -1.76227 -1.06066 -3.14547
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force_rgl> df(natom) -3.11097 2.61927 -2.67288
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preparo> THERMALIZATION PROCESS AT 1176.1687027123442
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -84.866197122611055 4.3035846751535534 -89.169781797764614 5.7624388156706874E-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) -3.32066 -2.91060 -3.88407
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force_rgl> df(natom) 0.67049 1.82162 -0.27846
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -84.8698117 -89.0849439 4.2151322 -84.8678158 2.6245 1019.0638
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10.0000 -84.8694211 -89.8526476 4.9832264 -84.8678142 2.6245 1022.5715
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15.0000 -84.8679263 -90.5662579 5.6983316 -84.8682446 2.6244 1074.4661
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20.0000 -84.8685821 -90.8606304 5.9920483 -84.8682751 2.6244 1054.1779
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25.0000 -84.8663162 -89.8198785 4.9535624 -84.8681090 2.6244 1039.6013
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30.0000 -84.8656719 -90.1110897 5.2454178 -84.8681664 2.6244 1092.6097
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35.0000 -84.8672726 -90.2467969 5.3795244 -84.8683512 2.6244 1071.0820
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40.0000 -84.8693113 -89.5679906 4.6986793 -84.8684272 2.6244 1055.3943
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45.0000 -84.8694185 -89.6858485 4.8164300 -84.8679241 2.6245 1012.5528
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50.0000 -84.8734651 -90.8415029 5.9680378 -84.8680903 2.6244 1019.7984
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55.0000 -97.5193257 -97.5203232 0.0009975 -96.9503171 1.5738 17.5612
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60.0000 -97.5502183 -97.5502196 0.0000013 -97.5408599 1.5225 0.1108
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65.0000 -97.5502455 -97.5502455 0.0000000 -97.5502413 1.5217 0.0001
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70.0000 -97.5502456 -97.5502456 0.0000000 -97.5502456 1.5217 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -97.550245574655605 8.3585768410677126E-010
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