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【求助】GAMESS: spin contamination in ORMAS and segmentation fault
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I try to calculate the ORMAS-CI of Oxygen molecular ion, below is my input file, when I use a simple basis N6-31, I find there are spin contamination in the results, when I choose more orbitals in the initial ROHF calculation, there will be a segmentation fault. I am not sure whether there is any error in my input file, or this is the problem of the code? Any suggestion is welcome. Thanks in advance! Weifeng $CONTRL SCFTYP=none CITYP=ORMAS RUNTYP=energy MULT=2 icharg=1 $END !$SYSTEM TIMLIM=525600 MEMORY=2000000 $END ! $basis gbasis=n31 ngauss=6 $end $guess guess=moread norb=18 $end ! $ciinp npflg(2)=2 $end $CIDET ncore=2 nact=8 nels=11 nstate=10 PRTTOL=0.0 $END $ormas nspace=1 mstart(1)=3 mine(1)=11 maxe(1)=11 $end $DATA OXYGEN MOLECULE C1 0 OXYGEN 8.0 -0.5613500000 0.0000000000 0.0000000000 N31 6 OXYGEN 8.0 0.5613500000 0.0000000000 0.0000000000 N31 6 $END --- OPEN SHELL ORBITALS --- GENERATED AT Wed Mar 30 17:39:13 2011 OXYGEN MOLECULE E(ROHF)= -149.0464411711, E(NUC)= 30.1659784015, 8 ITERS $VEC ---------------------------------------------------------------- SPIN CONTAMINATION CI EIGENVECTORS WILL BE LABELED IN GROUP=C1 PRINTING CI COEFFICIENTS LARGER THAN 0.000000 STATE 1 ENERGY= -149.1107026613 S= 0.53 SZ= 0.50 SPACE SYM=A --------------------------------------------------------------------- SEGMENTATION FAULT CHOOSING SEGMENTED PARTIAL TRANSFORMATION... PASS # 1 TOOK 0.05 SECONDS. PASS # 2 TOOK 0.06 SECONDS. TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 154 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.14 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 97.62% DDI Process 0: trapped a segmentation fault (SIGSEGV). -------------------------------------------------- DIRECT DETERMINANT ORMAS-CI PROGRAM WRITTEN BY JOE IVANIC -------------------------------------------------- EXTRA ORMAS STORAGE REQUIRES 222466 WORDS (EXTRA ORMAS STORAGE INCLUDES THAT FOR MXXPAN = 20) TOTAL ORMAS CALCULATION REQUIRES 253453 WORDS INITIAL ORMAS VECTOR GUESS TIME : 0.1 ddikick.x: application process 0 quit unexpectedly. ddikick.x: Fatal error detected. The error is most likely to be in the application, so check for input errors, disk space, memory needs, application bugs, etc. ddikick.x will now clean up all processes, and exit... ddikick.x: Sending kill signal to DDI processes. ddikick.x: Execution terminated due to error(s). unset echo ----- accounting info ----- [ Last edited by ywfsxh on 2011-3-31 at 17:17 ] |
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