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求助:ms用amorphous cell算的时候出现错误是什么意思
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用amorphous cell算的时候出现错误.请教各位高手. 如下: Time Module Type Message Text 2008/01/04@15:40:04 Diagnostics INFO Log file created 2008/01/04@15:41:31 Discover INFO Automatically preparing Polypi for forcefield based calculations using "compass". 2008/01/04@15:41:31 Discover INFO Validating the forcefield types 2008/01/04@15:41:31 Discover INFO Successfully validated all forcefield types. 2008/01/04@15:41:31 Discover INFO Finished automatic Preparing "Polypi" for forcefield based calculations. 2008/01/04@15:41:37 [DF1EJ] - Polypi AC Constr ERROR AmorphousCellConstruct has finished with no arc file 2008/01/04@15:42:02 Discover INFO Automatically preparing Polyp-nitostyrene for forcefield based calculations using "compass". 2008/01/04@15:42:02 Discover INFO Validating the forcefield types 2008/01/04@15:42:02 Discover INFO Successfully validated all forcefield types. 2008/01/04@15:42:02 Discover INFO Finished automatic Preparing "Polyp-nitostyrene" for forcefield based calculations. 2008/01/04@15:42:02 Car/Mdf Export WARN Charge Group information in the data model is incomplete or ambiguous, and incompatible with the mdf structure. 2008/01/04@15:43:36 [DF5FE] - Polyp-nitostyrene AC Constr ERROR Ring catenations check: catenation detected in frame 1 2008/01/04@15:43:36 [DF5FE] - Polyp-nitostyrene AC Constr ERROR WARNING: All frames contained in the arc file contain catenated and/or speared rings 2008/01/04@15:43:36 [DF5FE] - Polyp-nitostyrene AC Constr ERROR Catenated and/or speared rings detected 2008/01/04@15:44:43 Discover INFO Automatically preparing Polypi for forcefield based calculations using "compass". 2008/01/04@15:44:43 Discover INFO Validating the forcefield types 2008/01/04@15:44:43 Discover INFO Successfully validated all forcefield types. 2008/01/04@15:44:43 Discover INFO Finished automatic Preparing "Polypi" for forcefield based calculations. 2008/01/04@15:47:15 Discover INFO Automatically preparing Polypi for forcefield based calculations using "compass". 2008/01/04@15:47:16 Discover INFO Validating the forcefield types 2008/01/04@15:47:16 Discover INFO Successfully validated all forcefield types. 2008/01/04@15:47:16 Discover INFO Finished automatic Preparing "Polypi" for forcefield based calculations. 2008/01/04@15:50:55 Discover INFO Automatically preparing RandomRU1 for forcefield based calculations using "compass". 2008/01/04@15:50:55 Discover INFO Validating the forcefield types 2008/01/04@15:50:55 Discover INFO Successfully validated all forcefield types. 2008/01/04@15:50:55 Discover INFO Finished automatic Preparing "RandomRU1" for forcefield based calculations. 2008/01/04@15:50:58 [DF4U7] - RandomRU1 AC Constr ERROR AmorphousCellConstruct has finished with no arc file 2008/01/04@15:51:00 [DF4U7] - RandomRU1 AC Constr ERROR Failed to Import file: RandomRU1.xtd. One or more arguments are invalid 2008/01/04@15:51:00 [DF4U7] - RandomRU1 AC Constr ERROR Files not removed from server due to previous errors. 2008/01/04@15:51:00 [DF4U7] - RandomRU1 AC Constr WARN As instructed, files have been left on remote server, these may need to be manually archived. [ Last edited by zzgyb on 2008-1-4 at 16:10 ] |
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