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_51.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 = 51 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: 51 5100
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main_MD> Size of nv and nvoiz: 51 5100
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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 = 51
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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> -5.1592772156972303E-003 -1.8086431602181052E-002 -4.2972518141967654E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29514942717749582 0.30436800518324736 0.29384333567155924 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7285181987076221E-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) -0.65359 1.25362 -1.79336
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force_rgl> df(natom) 1.77419 1.30994 1.38546
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preparo> THERMALIZATION PROCESS AT 1205.7488660675485
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -110.97928958291563 8.1677929731923964 -119.14708255610802 6.1627734945715845E-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) -0.68482 -0.48256 -2.35541
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force_rgl> df(natom) -1.32729 0.19263 -1.02498
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -110.9736370 -119.0538119 8.0801749 -110.9770120 2.8703 1211.9651
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10.0000 -110.9754356 -117.3800913 6.4046557 -110.9772311 2.8702 1194.9943
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15.0000 -110.9804637 -118.2349246 7.2544609 -110.9770118 2.8703 1155.2254
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20.0000 -110.9747838 -118.3258789 7.3510951 -110.9769831 2.8703 1172.5082
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25.0000 -110.9763716 -119.0968611 8.1204895 -110.9769453 2.8703 1182.3767
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30.0000 -110.9772868 -117.6697481 6.6924613 -110.9771580 2.8702 1183.1240
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35.0000 -110.9813695 -119.0874629 8.1060934 -110.9769242 2.8703 1170.9512
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40.0000 -110.9743603 -117.9101412 6.9357808 -110.9772193 2.8702 1178.4393
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45.0000 -110.9782804 -119.9910500 9.0127697 -110.9771352 2.8702 1200.7030
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50.0000 -110.9764535 -118.9485153 7.9720619 -110.9770319 2.8702 1199.4835
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55.0000 -128.7246495 -128.7385471 0.0138976 -127.7876558 1.6479 19.3723
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60.0000 -128.8137072 -128.8137073 0.0000000 -128.8066544 1.5738 0.1782
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65.0000 -128.8137075 -128.8137075 0.0000000 -128.8137074 1.5733 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -128.81370746826494 6.5339028997924883E-010
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