Energy Change Exceeded 101 error...


Advanced search

Message boards : Number crunching : Energy Change Exceeded 101 error...

Sort
Author Message
William_AZ

Joined: Dec 7 08
Posts: 2
ID: 4534
Credit: 101,836
RAC: 0
Message 4650 - Posted 17 Dec 2008 6:08:10 UTC

http://docking.cis.udel.edu/workunit.php?wuid=1753312

I noticed this error after a short run of a new WU. Is this just an isolated issue with the individual WU?

Thanks and Regards.

log below:

<core_client_version>6.2.19</core_client_version> <![CDATA[ <stderr_txt> Calling BOINC init. Starting charmm run (initial or from checkpoint)... WARNING - Total energy change exceeded . Code101. Resolving file charmm.out... Calling BOINC finish. called boinc_finish

ID: 4650 | Rating: 0 | rate: Rate + / Rate - Report as offensive
Profile Trilce Estrada
Forum moderator
Project administrator
Project developer
Project tester

Joined: Sep 19 06
Posts: 189
ID: 119
Credit: 1,217,236
RAC: 0
Message 4652 - Posted 18 Dec 2008 17:55:41 UTC - in response to Message ID 4650 .

Hi William_AZ,

Unfortunately, those errors occur more frequently than we would like, and they are due to the way in which the simulations select the conformations of the ligands. In some cases those conformations are unrealistic and is when we have those errors, and cause shorter workunits. The occurrence of those errors is non deterministic, so, we cannot guarantee the length of wus.

Thank you for checking and letting us know.


ID: 4652 | Rating: 0 | rate: Rate + / Rate - Report as offensive
William_AZ

Joined: Dec 7 08
Posts: 2
ID: 4534
Credit: 101,836
RAC: 0
Message 4658 - Posted 23 Dec 2008 19:17:32 UTC - in response to Message ID 4652 .

Thanks Trilce for your reply.

I was just curious, and wanted to make sure it wasn't some application error that was corrupting results and causing the WU to fail.

Regards,

William


Hi William_AZ,

Unfortunately, those errors occur more frequently than we would like, and they are due to the way in which the simulations select the conformations of the ligands. In some cases those conformations are unrealistic and is when we have those errors, and cause shorter workunits. The occurrence of those errors is non deterministic, so, we cannot guarantee the length of wus.

Thank you for checking and letting us know.



ID: 4658 | Rating: 0 | rate: Rate + / Rate - Report as offensive

Message boards : Number crunching : Energy Change Exceeded 101 error...

Database Error
: The MySQL server is running with the --read-only option so it cannot execute this statement 
array(3) {
  [0]=>
  array(7) {
    ["file"]=>
    string(47) "/boinc/projects/docking/html_v2/inc/db_conn.inc"
    ["line"]=>
    int(97)
    ["function"]=>
    string(8) "do_query"
    ["class"]=>
    string(6) "DbConn"
    ["object"]=>
    object(DbConn)#8 (2) {
      ["db_conn"]=>
      resource(60) of type (mysql link persistent)
      ["db_name"]=>
      string(7) "docking"
    }
    ["type"]=>
    string(2) "->"
    ["args"]=>
    array(1) {
      [0]=>
      &string(51) "update DBNAME.thread set views=views+1 where id=374"
    }
  }
  [1]=>
  array(7) {
    ["file"]=>
    string(48) "/boinc/projects/docking/html_v2/inc/forum_db.inc"
    ["line"]=>
    int(60)
    ["function"]=>
    string(6) "update"
    ["class"]=>
    string(6) "DbConn"
    ["object"]=>
    object(DbConn)#8 (2) {
      ["db_conn"]=>
      resource(60) of type (mysql link persistent)
      ["db_name"]=>
      string(7) "docking"
    }
    ["type"]=>
    string(2) "->"
    ["args"]=>
    array(3) {
      [0]=>
      object(BoincThread)#3 (16) {
        ["id"]=>
        string(3) "374"
        ["forum"]=>
        string(1) "2"
        ["owner"]=>
        string(4) "4534"
        ["status"]=>
        string(1) "0"
        ["title"]=>
        string(35) "Energy Change Exceeded 101 error..."
        ["timestamp"]=>
        string(10) "1230059852"
        ["views"]=>
        string(3) "184"
        ["replies"]=>
        string(1) "2"
        ["activity"]=>
        string(19) "1.6016098325318e-95"
        ["sufferers"]=>
        string(1) "0"
        ["score"]=>
        string(1) "0"
        ["votes"]=>
        string(1) "0"
        ["create_time"]=>
        string(10) "1229494090"
        ["hidden"]=>
        string(1) "0"
        ["sticky"]=>
        string(1) "0"
        ["locked"]=>
        string(1) "0"
      }
      [1]=>
      &string(6) "thread"
      [2]=>
      &string(13) "views=views+1"
    }
  }
  [2]=>
  array(7) {
    ["file"]=>
    string(63) "/boinc/projects/docking/html_v2/user/community/forum/thread.php"
    ["line"]=>
    int(184)
    ["function"]=>
    string(6) "update"
    ["class"]=>
    string(11) "BoincThread"
    ["object"]=>
    object(BoincThread)#3 (16) {
      ["id"]=>
      string(3) "374"
      ["forum"]=>
      string(1) "2"
      ["owner"]=>
      string(4) "4534"
      ["status"]=>
      string(1) "0"
      ["title"]=>
      string(35) "Energy Change Exceeded 101 error..."
      ["timestamp"]=>
      string(10) "1230059852"
      ["views"]=>
      string(3) "184"
      ["replies"]=>
      string(1) "2"
      ["activity"]=>
      string(19) "1.6016098325318e-95"
      ["sufferers"]=>
      string(1) "0"
      ["score"]=>
      string(1) "0"
      ["votes"]=>
      string(1) "0"
      ["create_time"]=>
      string(10) "1229494090"
      ["hidden"]=>
      string(1) "0"
      ["sticky"]=>
      string(1) "0"
      ["locked"]=>
      string(1) "0"
    }
    ["type"]=>
    string(2) "->"
    ["args"]=>
    array(1) {
      [0]=>
      &string(13) "views=views+1"
    }
  }
}
query: update docking.thread set views=views+1 where id=374