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追影qwe金虫 (正式写手)
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[求助]
MS 晶胞优化 出错
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Forcite ------- Task : Geometry Optimization Version : 2017 Build date : May 5 2016 Host : KOTIN Threads : Parallel 12 Operating system : Windows Task started : Fri Feb 15 23:41:40 2019 ---- Geometry optimization parameters ---- Algorithm : Smart Convergence tolerance: Energy : 0.001 kcal/mol Force : 0.5 kcal/mol/A Maximum number of iterations : 2000 External pressure : 0 GPa Motion groups rigid : NO Optimize cell : NO ---- Energy parameters ---- Forcefield : COMPASS (Version 2.8) Charges : Forcefield assigned Electrostatic terms: Summation method : Group based Cutoff distance : 12.5 A Spline width : 1 A Buffer width : 0.5 A van der Waals terms: Summation method : Group based Cutoff distance : 12.5 A Spline width : 1 A Long range correction : YES Buffer width : 0.5 A The trajectory is marked as invalid. Task terminated : Fri Feb 15 23:41:42 2019 Total CPU time used by Forcite: 2 seconds (2.38s) Termination status : Error |
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