67 lines
4.4 KiB
Plaintext
67 lines
4.4 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_99.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 = 99 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: 99 9900
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main_MD> Size of nv and nvoiz: 99 9900
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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 = 99
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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> 2.8336640832198702E-002 -9.5947231892178405E-003 4.4503056426465348E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29986069089291889 0.31565503360469427 0.29846070301647498 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8596158565290337E-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) -0.01305 -1.69796 -0.63851
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force_rgl> df(natom) -0.60895 3.40497 -1.60768
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preparo> THERMALIZATION PROCESS AT 298.63281253550400
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -253.87528628193903 4.1853146285122556 -258.06060091045129 3.7381504303609557E-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) -0.11855 0.07903 -0.28957
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force_rgl> df(natom) -2.30506 -1.91820 -2.54111
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -253.8737801 -257.7743199 3.9005398 -253.8739500 1.7839 297.9953
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10.0000 -253.8740319 -257.5709869 3.6969550 -253.8738158 1.7839 297.8591
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15.0000 -253.8741334 -257.7261085 3.8519751 -253.8739543 1.7839 299.0375
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20.0000 -253.8741264 -257.7598346 3.8857082 -253.8740979 1.7839 299.6703
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25.0000 -253.8733376 -257.8187144 3.9453768 -253.8739564 1.7839 298.1041
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30.0000 -253.8731861 -257.5399298 3.6667437 -253.8738988 1.7839 298.1453
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35.0000 -253.8739566 -257.5927007 3.7187440 -253.8739114 1.7839 298.0079
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40.0000 -253.8738429 -257.7251256 3.8512827 -253.8739322 1.7839 298.0647
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45.0000 -253.8735563 -257.5719609 3.6984046 -253.8739740 1.7839 299.0651
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50.0000 -253.8743110 -257.4341756 3.5598646 -253.8740479 1.7839 298.5414
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55.0000 -261.7244811 -261.7244811 0.0000000 -261.6396092 1.4210 3.2767
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60.0000 -261.7244811 -261.7244811 0.0000000 -261.7244811 1.4170 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -261.72448106326550 1.5412634915199678E-017
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