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_31.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 = 31 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: 31 3100
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main_MD> Size of nv and nvoiz: 31 3100
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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 = 31
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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> -6.0590320555278028E-002 -3.5199944568482980E-002 8.1746636576367201E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28433047221157481 0.34739576719630089 0.25572087572783297 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9709588800960725E-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) 1.37222 -0.63021 -1.23800
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force_rgl> df(natom) -1.52187 0.74013 0.41569
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preparo> THERMALIZATION PROCESS AT 336.72855544198057
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -73.753839380236641 2.0444596628014611 -75.798299043038099 3.9640628180131354E-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) 0.34083 0.48023 -0.61383
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force_rgl> df(natom) -0.76101 -0.04452 0.03774
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -73.7546616 -75.5032702 1.7486086 -73.7535784 1.7933 423.9520
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10.0000 -73.7533755 -75.4858764 1.7325009 -73.7536533 1.7933 422.0241
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15.0000 -73.7540503 -75.3005882 1.5465379 -73.7535666 1.7933 422.9520
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20.0000 -73.7536960 -75.3078824 1.5541864 -73.7535289 1.7933 422.9877
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25.0000 -73.7535379 -75.4962155 1.7426776 -73.7535712 1.7933 414.2651
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30.0000 -73.7533966 -75.2407022 1.4873055 -73.7535047 1.7933 396.5904
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35.0000 -73.7539372 -75.3013757 1.5474385 -73.7535062 1.7933 406.5619
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40.0000 -73.7528615 -75.5693148 1.8164533 -73.7535480 1.7933 417.3700
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45.0000 -73.7530070 -75.2055340 1.4525270 -73.7535962 1.7933 423.9654
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50.0000 -73.7546332 -75.7162231 1.9615899 -73.7535963 1.7933 420.0353
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55.0000 -77.1944765 -77.1944834 0.0000069 -77.1358759 1.4505 4.3552
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60.0000 -77.1945761 -77.1945761 0.0000000 -77.1945592 1.4446 0.0004
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65.0000 -77.1945765 -77.1945765 0.0000000 -77.1945764 1.4446 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -77.194576489786883 2.2230656640080929E-008
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