reactant_passed.con0000644000105300103210000002212312014757174015750 0ustar brightzhanghenkelmanGenerated by tsse 0.0000 TIME 14.3171000000 14.3171000000 50.1238000000 90.0000000000 90.0000000000 90.0000000000 0 0 0 0 0 1 151 26.98 26.98 Al Coordinates of Component 1 0.00000000000000 0.00186122300000 2.02700647200000 1 1 0.00000000000000 0.00186122300000 6.07645815020000 0 2 14.25636686180000 0.00532596120000 10.32054054380000 0 3 1.43181021970000 1.43357122300000 0.00225557100000 1 4 1.43181021970000 1.43357122300000 4.05170724920000 0 5 1.33305086390000 1.34562127770000 8.28165473120000 0 6 2.86353453680000 0.00186122300000 2.02700647200000 1 7 2.86353453680000 0.00186122300000 6.07645815020000 0 8 2.98079158580000 0.13240454080000 10.24705905300000 0 9 4.29524453680000 1.43357122300000 0.00225557100000 1 10 4.29524453680000 1.43357122300000 4.05170724920000 0 11 4.46510261120000 1.50710384860000 8.06702461960000 0 12 5.72695453680000 0.00186122300000 2.02700647200000 1 13 5.72695453680000 0.00186122300000 6.07645815020000 0 14 5.81849807420000 0.06084767500000 10.22640804740000 0 15 7.15867885390000 1.43357122300000 0.00225557100000 1 16 7.15867885390000 1.43357122300000 4.05170724920000 0 17 7.43063216840000 1.65584420050000 8.21358661080000 0 18 8.59038885390000 0.00186122300000 2.02700647200000 1 19 8.59038885390000 0.00186122300000 6.07645815020000 0 20 8.85433890950000 0.26214610100000 10.17192347680000 0 21 10.02209885390000 1.43357122300000 0.00225557100000 1 22 10.02209885390000 1.43357122300000 4.05170724920000 0 23 10.16568504980000 1.53065547810000 8.08667314920000 0 24 11.45380885390000 0.00186122300000 2.02700647200000 1 25 11.45380885390000 0.00186122300000 6.07645815020000 0 26 11.58104492160000 0.03762533880000 10.03137634160000 0 27 12.88553317100000 1.43357122300000 0.00225557100000 1 28 12.88553317100000 1.43357122300000 4.05170724920000 0 29 13.03308520360000 1.68419205850000 8.04632349020000 0 30 0.00000000000000 2.86529554010000 2.02700647200000 1 31 0.00000000000000 2.86529554010000 6.07645815020000 0 32 0.03341611140000 2.95147016500000 10.32545267620000 0 33 1.43181021970000 4.29700554010000 0.00225557100000 1 34 1.43181021970000 4.29700554010000 4.05170724920000 0 35 1.30319971040000 4.36332234730000 8.43728913020000 0 36 2.86353453680000 2.86529554010000 2.02700647200000 1 37 2.86353453680000 2.86529554010000 6.07645815020000 0 38 2.83441355540000 2.96743373150000 10.24009184480000 0 39 4.29524453680000 4.29700554010000 0.00225557100000 1 40 4.29524453680000 4.29700554010000 4.05170724920000 0 41 4.01598950130000 4.34250528390000 7.98156354060000 0 42 5.72695453680000 2.86529554010000 2.02700647200000 1 43 5.72695453680000 2.86529554010000 6.07645815020000 0 44 5.75591803010000 3.01665592130000 10.05468390860000 0 45 7.15867885390000 4.29700554010000 0.00225557100000 1 46 7.15867885390000 4.29700554010000 4.05170724920000 0 47 7.00791979090000 4.31107924940000 8.05755122140000 0 48 8.59038885390000 2.86529554010000 2.02700647200000 1 49 8.59038885390000 2.86529554010000 6.07645815020000 0 50 8.56791100690000 3.00179477150000 10.20064441420000 0 51 10.02209885390000 4.29700554010000 0.00225557100000 1 52 10.02209885390000 4.29700554010000 4.05170724920000 0 53 9.99989303180000 4.37612183470000 8.19684526160000 0 54 11.45380885390000 2.86529554010000 2.02700647200000 1 55 11.45380885390000 2.86529554010000 6.07645815020000 0 56 11.62224953540000 2.91935690970000 10.11022107900000 0 57 12.88553317100000 4.29700554010000 0.00225557100000 1 58 12.88553317100000 4.29700554010000 4.05170724920000 0 59 12.79973079070000 4.45961916190000 7.89650345200000 0 60 0.00000000000000 5.72871554010000 2.02700647200000 1 61 0.00000000000000 5.72871554010000 6.07645815020000 0 62 0.30701589240000 5.92945559920000 10.46514770680000 0 63 1.43181021970000 7.16043985720000 0.00225557100000 1 64 1.43181021970000 7.16043985720000 4.05170724920000 0 65 1.29833189640000 7.26363751400000 8.14411502400000 0 66 2.86353453680000 5.72871554010000 2.02700647200000 1 67 2.86353453680000 5.72871554010000 6.07645815020000 0 68 2.94654508260000 5.77683531320000 10.22049343900000 0 69 4.29524453680000 7.16043985720000 0.00225557100000 1 70 4.29524453680000 7.16043985720000 4.05170724920000 0 71 4.20706551790000 7.11787511890000 8.05725047860000 0 72 5.72695453680000 5.72871554010000 2.02700647200000 1 73 5.72695453680000 5.72871554010000 6.07645815020000 0 74 6.01940993850000 5.85978859060000 10.17242471480000 0 75 7.15867885390000 7.16043985720000 0.00225557100000 1 76 7.15867885390000 7.16043985720000 4.05170724920000 0 77 7.18077013920000 7.14139811420000 8.05725047860000 0 78 8.59038885390000 5.72871554010000 2.02700647200000 1 79 8.59038885390000 5.72871554010000 6.07645815020000 0 80 8.54696508960000 5.75024845850000 10.17999340860000 0 81 10.02209885390000 7.16043985720000 0.00225557100000 1 82 10.02209885390000 7.16043985720000 4.05170724920000 0 83 9.99171796770000 7.14351704500000 8.04256420520000 0 84 11.45380885390000 5.72871554010000 2.02700647200000 1 85 11.45380885390000 5.72871554010000 6.07645815020000 0 86 11.83843774540000 5.71826405710000 10.32745762820000 0 87 12.88553317100000 7.16043985720000 0.00225557100000 1 88 12.88553317100000 7.16043985720000 4.05170724920000 0 89 12.81900160730000 7.22387892730000 8.02171270440000 0 90 0.00000000000000 8.59214985720000 2.02700647200000 1 91 0.00000000000000 8.59214985720000 6.07645815020000 0 92 0.21515737880000 8.77696930110000 10.20650889880000 0 93 1.43181021970000 10.02385985720000 0.00225557100000 1 94 1.43181021970000 10.02385985720000 4.05170724920000 0 95 1.47318663870000 10.17169823180000 8.17318682800000 0 96 2.86353453680000 8.59214985720000 2.02700647200000 1 97 2.86353453680000 8.59214985720000 6.07645815020000 0 98 2.86601139510000 8.72370968910000 10.05242833760000 0 99 4.29524453680000 10.02385985720000 0.00225557100000 1 100 4.29524453680000 10.02385985720000 4.05170724920000 0 101 4.20236950910000 10.15174019440000 8.04221333860000 0 102 5.72695453680000 8.59214985720000 2.02700647200000 1 103 5.72695453680000 8.59214985720000 6.07645815020000 0 104 5.86109144670000 8.74152016150000 9.87604268540000 0 105 7.15867885390000 10.02385985720000 0.00225557100000 1 106 7.15867885390000 10.02385985720000 4.05170724920000 0 107 7.13879240200000 10.04254367270000 7.94477267140000 0 108 8.59038885390000 8.59214985720000 2.02700647200000 1 109 8.59038885390000 8.59214985720000 6.07645815020000 0 110 8.59655952400000 8.63159346770000 10.24655781500000 0 111 10.02209885390000 10.02385985720000 0.00225557100000 1 112 10.02209885390000 10.02385985720000 4.05170724920000 0 113 9.91204330620000 9.97075773330000 8.06506979140000 0 114 11.45380885390000 8.59214985720000 2.02700647200000 1 115 11.45380885390000 8.59214985720000 6.07645815020000 0 116 11.41237516650000 8.47270229190000 10.00440973720000 0 117 12.88553317100000 10.02385985720000 0.00225557100000 1 118 12.88553317100000 10.02385985720000 4.05170724920000 0 119 12.79494887930000 10.00478948000000 7.98261614040000 0 120 0.00000000000000 11.45556985720000 2.02700647200000 1 121 0.00000000000000 11.45556985720000 6.07645815020000 0 122 14.07906389540000 11.51431291850000 9.89559096740000 0 123 1.43181021970000 12.88729417430000 0.00225557100000 1 124 1.43181021970000 12.88729417430000 4.05170724920000 0 125 1.53812900430000 13.04239131860000 8.11128393500000 0 126 2.86353453680000 11.45556985720000 2.02700647200000 1 127 2.86353453680000 11.45556985720000 6.07645815020000 0 128 2.80238620270000 11.82797194530000 10.12530834280000 0 129 4.29524453680000 12.88729417430000 0.00225557100000 1 130 4.29524453680000 12.88729417430000 4.05170724920000 0 131 4.41911608600000 13.04065894950000 8.06236310620000 0 132 5.72695453680000 11.45556985720000 2.02700647200000 1 133 5.72695453680000 11.45556985720000 6.07645815020000 0 134 5.82923589920000 11.48566440140000 10.13277678900000 0 135 7.15867885390000 12.88729417430000 0.00225557100000 1 136 7.15867885390000 12.88729417430000 4.05170724920000 0 137 7.25471796070000 13.06257842960000 8.31769374340000 0 138 8.59038885390000 11.45556985720000 2.02700647200000 1 139 8.59038885390000 11.45556985720000 6.07645815020000 0 140 8.50647633080000 11.67140013970000 10.12124831500000 0 141 10.02209885390000 12.88729417430000 0.00225557100000 1 142 10.02209885390000 12.88729417430000 4.05170724920000 0 143 9.98989969600000 12.84988359200000 7.90707957380000 0 144 11.45380885390000 11.45556985720000 2.02700647200000 1 145 11.45380885390000 11.45556985720000 6.07645815020000 0 146 11.40206685450000 11.33056725710000 9.90892389820000 0 147 12.88553317100000 12.88729417430000 0.00225557100000 1 148 12.88553317100000 12.88729417430000 4.05170724920000 0 149 12.75752397990000 12.87741537530000 8.04908029920000 0 150 4.49090202540000 7.47459998250000 11.83628425580000 0 151 [Potential] potential=morse_pt [Parallel Replica] state_check_interval=1000.0 refine_transition_time=false state_save_interval=200.0 dephase_time=500.0 post_transition_time=100.0 stop_after_transition=false [Dynamics] time_step=2.0 time=30000.0 #thermostat=none thermostat=andersen andersen_alpha=0.3 andersen_collision_period=7.0 nose_mass=1.0 [Hyperdynamics] bias_potential=bond_boost bb_boost_atomlist=all bb_rmd_time=200.0 bb_dvmax=0.5 bb_stretch_threshold=0.2 bb_ds_curvature=0.98 bb_rcut=5.0 [Optimizer] opt_method=cg converged_force=0.005 [Debug] keep_all_result_files=true