76 lines
5.3 KiB
Plaintext
76 lines
5.3 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_57.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 = 57 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: 57 5700
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main_MD> Size of nv and nvoiz: 57 5700
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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 = 57
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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> 3.7358176035681992E-002 -3.1238160593648513E-002 7.8109627098760920E-004 initial drift of cluster / NP1 for coalescence
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init> 0.30476048928180072 0.28705857379818089 0.29821674975712026 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7577740037471690E-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) -0.20754 -2.66466 -2.57843
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force_rgl> df(natom) -1.41763 -1.87211 4.09971
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preparo> THERMALIZATION PROCESS AT 1220.8285323954128
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -124.54996330922330 7.2961298478772409 -131.84609315710054 6.3332843992055924E-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) 0.66384 -1.63314 -2.07895
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force_rgl> df(natom) -2.93229 1.10816 -0.17056
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -124.5615983 -134.0374548 9.4758565 -124.5528780 2.9436 1169.5554
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10.0000 -124.5538256 -133.1363893 8.5825638 -124.5533874 2.9435 1195.7418
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15.0000 -124.5516650 -133.3943749 8.8427099 -124.5536395 2.9435 1214.0858
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20.0000 -124.5514115 -133.3048928 8.7534812 -124.5534635 2.9435 1184.6531
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25.0000 -124.5576703 -133.8766300 9.3189597 -124.5534652 2.9435 1192.1028
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30.0000 -124.5521813 -132.7613949 8.2092136 -124.5529914 2.9436 1146.4335
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35.0000 -124.5548407 -133.5815120 9.0266713 -124.5534288 2.9435 1187.2976
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40.0000 -124.5524605 -133.9416056 9.3891452 -124.5537384 2.9435 1217.9577
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45.0000 -124.5502143 -133.2493113 8.6990970 -124.5534003 2.9435 1217.6758
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50.0000 -124.5566401 -134.3948805 9.8382404 -124.5536078 2.9435 1218.7221
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55.0000 -145.5045826 -145.5054957 0.0009131 -144.3633541 1.6060 20.7137
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60.0000 -145.5145033 -145.5149791 0.0004758 -145.5109925 1.5285 0.0214
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65.0000 -145.5243359 -145.5243435 0.0000077 -145.5215271 1.5278 0.0252
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70.0000 -145.5247915 -145.5247941 0.0000026 -145.5246064 1.5276 0.0011
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75.0000 -145.5249870 -145.5249882 0.0000012 -145.5248924 1.5276 0.0004
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80.0000 -145.5251403 -145.5251424 0.0000021 -145.5250594 1.5276 0.0004
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85.0000 -145.5276935 -145.5287246 0.0010311 -145.5255678 1.5275 0.0103
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90.0000 -145.6254125 -145.6255710 0.0001585 -145.5954201 1.5228 0.2464
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95.0000 -145.6308067 -145.6308218 0.0000151 -145.6289543 1.5206 0.0098
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100.0000 -145.6311136 -145.6311140 0.0000004 -145.6310431 1.5204 0.0006
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105.0000 -145.6311188 -145.6311188 0.0000000 -145.6311176 1.5204 0.0000
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105.00000000000000 QUENCHING END FOR TPAR<TMIN -145.63111875868481 6.2194596354966382E-007
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