[molpro-user] ERROR IN WRITE DUMP error

[Jacek Antoni Klos]

Dear Molpro users and developers,    

I have encountered the following error in new Molpro 2012.1.
 When running in a loop and having assigned record  to store MRCI densities after a while the job exits with an error: 
?ERROR IN WRITE_DUMP: TOO MANY ENTRIES IN RECORD    4133.3  WHEN WRITING TRDEN/TRANSITION SET= 0 
I went and increased maxset parameter from 100 to 600 in src/common/dumpinfor and src/common/dumpinfow and recompiled
and the job went for 20 loop steps longer but died again. The job runs OK with no problems in 2010.1 version without increasing
dumpinfor/w maxset parameter. I have noticed in the output that in 2012.1 molpro the above 4133.3 record is repeated:

               3     107       14.22      1000     5011     5021     5111     5121     4011     6021     4021     4181     4161
                                         BASIS    MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI
                                         5311     5321     5411     5421     4211     4221     6221     6321     4181(1)  4161(1)
                                         MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI
                                         4181(2)  4161(2)  4381     4361     4051     4133     5021(1)  4051(1)  4133(1)  4181(3)
                                         MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI
                                         4161(3)  4133(2)  4181(4)  4381(1)  4361(1)  4133(3)  4181(5)  4381(2)  4361(2)  4133(4)
                                         MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI
                                         4181(6)  4381(3)  4361(3)  4133(5)  4181(7)  4381(4)  4361(4)  4133(6)  4181(8)  4381(5)
                                         MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI
                                         4361(5)  4133(7)  4181(9)  4381(6)  4361(6)  4133(8)  4181(*)  4381(7)  4361(7)  4133(9)
                                         MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI
                                         4181(*)  4381(8)  4361(8)  4133(*)  4181(*)  4381(9)  4361(9)  4133(*)  4181(*)  4381(*)
                                         MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI
                                         4361(*)  4133(*)  4181(*)  4381(*)  4361(*)  4133(*)  4181(*)  4381(*)  4361(*)  4133(*)
                                         MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI
                                         4181(*)  4381(*)  4361(*)  4133(*)  4181(*)  4381(*)  4361(*)  4133(*)  4181(*)  4381(*)
                                         MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI
                                         4361(*)  4133(*)  4181(*)  4381(*)  4361(*)  4133(*)  4181(*)  4381(*)  4361(*)  4133(*)
                                         MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI
                                         4181(*)  4381(*)  4361(*)  4133(*)  4181(*)  4381(*)  4361(*)
                                         MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI


in Molpro 2010.1 it is not repeated like that:
              3      27        6.41       700     1000     5011     5021     5111     5121     4011     6021     4021     4181
                                         GEOM     BASIS    MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI
                                         4161     5311     5321     5411     5421     4211     4221     6221     6321     4181(1)
                                         MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI
                                         4161(1)  4381     4361     4051     4133     5021(1)  4051(1)
                                         MRCI     MRCI     MRCI     MRCI     MRCI     MRCI     MRCI
  

Does it mean that in Molpro 2012.1 this record is getting build up and stores data for every loop step while in 2010.1 molpro 
it overrides the values and doesn't go over maxset parameter? How to avoid this behavior in 2012.1, I can't go and recompile
molpro after increasing maxset each time.  

In the input the record is assigned to ddrdm_trans=4133.3 variable.  

Best regards
Jacek

Jacek Klos, Research Assistant Professor
Department of Chemistry
University of Maryland
College Park, MD 20742