FileMan error: Error reading bytes in file FILE_SET_TMP_SS

Questions
#1

Dear QChem community,

I am having problems with TDDFT calculations, obtaining this error crashing the CIS cycle:

“FileMan error: Error reading (5963720) bytes in file FILE_SET_TMP_SS”

This is the general format of the input:

$molecule
 READ test.molecule
$end

$rem
!**REFERENCE***
JOBTYPE            SP
EXCHANGE           B3LYP  
CORRELATION        NONE
BASIS              cc-PVTZ
CIS_N_ROOTS        100
MAX_CIS_CYCLES     200
CALC_SOC           TRUE

MEM_TOTAL          80000 
MEM_STATIC         10000
$end

Do you know what should I change to fix this error? Thank you very much in advance.

#2

Hard to diagnose without a complete input file but it probably means you need more memory. (To test, see if the cc-pVDZ calculation works.) There may be a warning about memory immediately prior to the start of the TDDFT iterations. With CIS_DYNAMIC_MEM = TRUE (which I believe is the default), you shouldn’t need to set MEM_STATIC and you can instead increase MEM_TOTAL to the physical limit of your hardware.

#3

I have made this change but it still fails at the same point. This is the complete input:

$molecule
-1 2
C1
O1 C1 1.2535
O2 C1 1.2535 O1 133.88
$end

$rem
JOBTYPE            SP
EXCHANGE           B3LYP  
CORRELATION        NONE
BASIS              cc-PVTZ
CIS_N_ROOTS        100
MAX_CIS_CYCLES     200
CALC_SOC           TRUE
RPA                FALSE

MEM_TOTAL          200000        
!MEM_STATIC         10000        
CIS_DYNAMIC_MEM = TRUE
$end
#4

What version of Q-Chem are you using? This input runs to completion with Q-Chem v. 6.2.1. (Also, a job this small shouldn’t need all that memory; I made that comment before I had seen the $molecule section, just based on the basis set and the number of states requested.)

Try turning some things off, maybe starting with CALC_SOC, and see if you can isolate the problem.

#5

It seems that there was a problem that is solved in Q-Chem v. 6.2.1. because using this version it does finish correctly. Thank you very much for your help!