78 lines
5.5 KiB
Plaintext
78 lines
5.5 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_62.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 = 62 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: 62 6200
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main_MD> Size of nv and nvoiz: 62 6200
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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 = 62
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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> 3.6477352250954935E-002 -2.7991440506630324E-002 2.4722844997053895E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28192626068686477 0.28963204184844782 0.29061187302164043 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.9243329092680307E-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) -0.74691 2.00351 -2.88630
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force_rgl> df(natom) -2.54488 1.14748 -1.30939
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preparo> THERMALIZATION PROCESS AT 1332.9615559426197
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -129.90610781651424 10.799114297093031 -140.70522211360728 7.2364600877254258E-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) 0.31030 3.51513 5.37136
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force_rgl> df(natom) -0.25535 1.45331 3.01210
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -129.9007617 -141.0085105 11.1077488 -129.9117058 3.3826 1406.4917
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10.0000 -129.9127339 -141.6887719 11.7760379 -129.9121204 3.3826 1429.8290
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15.0000 -129.9112679 -140.9470824 11.0358145 -129.9122697 3.3826 1449.8844
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20.0000 -129.9110828 -142.5166698 12.6055871 -129.9122505 3.3826 1455.7894
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25.0000 -129.9093045 -140.2350278 10.3257232 -129.9121508 3.3826 1430.9237
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30.0000 -129.9112613 -140.1187521 10.2074908 -129.9120367 3.3826 1397.6267
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35.0000 -129.9187800 -142.5565558 12.6377758 -129.9123159 3.3826 1416.3252
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40.0000 -129.9087930 -139.7846785 9.8758855 -129.9121694 3.3826 1444.5907
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45.0000 -129.9138661 -141.0173663 11.1035002 -129.9126297 3.3826 1399.8122
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50.0000 -129.9128967 -140.5166715 10.6037748 -129.9127188 3.3825 1454.9116
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55.0000 -158.2000640 -158.2175232 0.0174592 -156.5973334 1.6791 29.0063
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60.0000 -158.5175078 -158.5187066 0.0011988 -158.4205073 1.5627 0.6111
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65.0000 -158.6502430 -158.6526505 0.0024074 -158.5633979 1.5536 0.3013
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70.0000 -158.6986969 -158.6997770 0.0010801 -158.6713367 1.5467 0.0973
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75.0000 -158.8400002 -158.8592717 0.0192714 -158.7704340 1.5404 0.3472
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80.0000 -158.9782876 -158.9783218 0.0000341 -158.9655985 1.5279 0.3075
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85.0000 -158.9829780 -158.9831771 0.0001991 -158.9796099 1.5270 0.0113
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90.0000 -159.0126842 -159.0130309 0.0003468 -159.0012746 1.5256 0.0671
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95.0000 -159.0204814 -159.0210374 0.0005560 -159.0159080 1.5247 0.0193
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100.0000 -159.2264057 -159.2265264 0.0001207 -159.1416029 1.5167 0.4461
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105.0000 -159.2281895 -159.2281899 0.0000004 -159.2278452 1.5112 0.0032
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110.0000 -159.2282007 -159.2282007 0.0000000 -159.2281983 1.5111 0.0000
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115.0000 -159.2282008 -159.2282008 0.0000000 -159.2282008 1.5111 0.0000
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115.00000000000000 QUENCHING END FOR TPAR<TMIN -159.22820077696147 1.0037214177413891E-008
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