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scorptionlin

木虫 (正式写手)

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[求助] amorphous cell 中Construction问题

| Project Log

Time Module Type Message Text
2013/08/11@08:01:18 Diagnostics INFO Log file created
2013/08/11@08:04:54 Discover INFO Automatically preparing Polycellulose for forcefield based calculations using "compass".
2013/08/11@08:04:55 Discover WARN Calculating the charge for atom "C" (id=0). Have used zero bond increments for forcefield types "c3=" and "s1=". Can't find the forcefield bond increment for types "c3" and "s1=". Tried Generic bond increments, but that failed as well. Generic bond increments has failed as forcefield type "c$2" does not exist.
2013/08/11@08:04:55 Discover WARN Warning the charge for atom "C" (id=0) and atoms bonded to it may be inappropriate. See previous messages.
2013/08/11@08:04:55 Discover WARN Calculating the charge for atom "S" (id=0). Have used zero bond increments for forcefield types "s1=" and "c3=". Can't find the forcefield bond increment for types "s1=" and "c3". Tried Generic bond increments, but that failed as well. Generic bond increments has failed as forcefield type "s$2" does not exist.
2013/08/11@08:04:55 Discover WARN Warning the charge for atom "S" (id=0) and atoms bonded to it may be inappropriate. See previous messages.
2013/08/11@08:04:55 Discover WARN Calculating the charge for atom "Na" (id=0). Have used zero bond increments for forcefield types "na_o" and "o2". Can't find the forcefield bond increment for types "X" and "o2". Tried Generic bond increments, but that failed as well. Generic bond increments has failed as forcefield type "n$1" does not exist.
2013/08/11@08:04:55 Discover WARN Warning the charge for atom "Na" (id=0) and atoms bonded to it may be inappropriate. See previous messages.
2013/08/11@08:04:55 Discover WARN Calculating the charge for atom "O" (id=0). Have used zero bond increments for forcefield types "o2" and "na_o". Can't find the forcefield bond increment for types "o2" and "X". Tried Generic bond increments, but that failed as well. Generic bond increments has failed as forcefield type "o$1" does not exist.
2013/08/11@08:04:55 Discover WARN Warning the charge for atom "O" (id=0) and atoms bonded to it may be inappropriate. See previous messages.
2013/08/11@08:04:55 Discover INFO Validating the forcefield types
2013/08/11@08:04:55 Discover INFO Successfully validated all forcefield types.
2013/08/11@08:04:55 Discover INFO Finished automatic Preparing "Polycellulose" for forcefield based calculations.
2013/08/11@08:42:18 [N4D66] - Polycellulose AC Constr ERROR AmorphousCellConstruct failed because the constituent molecules contain atoms with unknown forcefield atom types.
2013/08/11@09:15:58 [N4D66] - Polycellulose AC Constr ERROR Result file (C:\Users\LIN\Documents\Materials Studio Projects\MD Files\Documents\Polycellulose AC Constr\Polycellulose.xtd) does not exist.
2013/08/11@09:15:58 [N4D66] - Polycellulose AC Constr ERROR Files not removed from server due to previous errors.
2013/08/11@09:15:58 [N4D66] - Polycellulose AC Constr WARN As instructed, files have been left on remote server, these may need to be manually archived.

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