From owner-chemistry@ccl.net Tue Nov 4 18:59:01 2008 From: "alex Rudn rudikk99~~yahoo.com" To: CCL Subject: CCL: GAMESS fatal error. Message-Id: <-38027-081104162435-31782-LGhwaRQqKfwA6MVOuz86TA(~)server.ccl.net> X-Original-From: "alex Rudn" Date: Tue, 4 Nov 2008 16:24:31 -0500 Sent to CCL by: "alex Rudn" [rudikk99^-^yahoo.com] Dear CCLers, I tryed to parametrize heme using GAMESS. my input file is: $CONTRL RUNTYP=ENERGY $END $SYSTEM MEMORY=70000000 MEMDDI=2000000 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END $ELPOT IEPOT=1 WHERE=PDC OUTPUT=BOTH $END $PDC PTSEL=CONNOLLY CONSTR=NONE PTDENS=1.6801711224 $END $CONTRL SCFTYP=RHF EXETYP=RUN MOLPLT=.TRUE. $END $STATPT NSTEP=100 $END $GUESS GUESS=HUCKEL $END $CONTRL COORD=ZMT NZVAR=219 ICHARG=0 MULT=1 $END $DATA remark line goes here C1 Fe1 N1 Fe1 b2 C1 N1 b3 Fe1 a3 C2 C1 b4 N1 a4 Fe1 t4 C3 C2 b5 C1 a5 N1 t5 N2 C3 b6 C2 a6 C1 t6 C4 N2 b7 C3 a7 C2 t7 C5 C4 b8 N2 a8 C3 t8 C6 C5 b9 C4 a9 N2 t9 N3 Fe1 b10 N1 a10 C1 t10 C7 N3 b11 Fe1 a11 N1 t11 C8 C7 b12 N3 a12 Fe1 t12 C9 C8 b13 C7 a13 N3 t13 N4 C9 b14 C8 a14 C7 t14 C10 N4 b15 C9 a15 C8 t15 C11 C10 b16 N4 a16 C9 t16 C12 N1 b17 Fe1 a17 N3 t17 C13 C12 b18 N1 a18 Fe1 t18 C14 C1 b19 N1 a19 Fe1 t19 C15 C14 b20 C1 a20 N1 t20 C16 C13 b21 C12 a21 N1 t21 C17 C16 b22 C13 a22 C12 t22 C18 C10 b23 N4 a23 C9 t23 C19 C9 b24 C8 a24 C7 t24 C20 C19 b25 C9 a25 C8 t25 C21 C20 b26 C19 a26 C9 t26 C22 C18 b27 C10 a27 N4 t27 C23 C7 b28 N3 a28 Fe1 t28 C24 C6 b29 C5 a29 C4 t29 C25 C24 b30 C6 a30 C5 t30 C26 C25 b31 C24 a31 C6 t31 C27 C26 b32 C25 a32 C24 t32 O1 C27 b33 C26 a33 C25 t33 O2 C27 b34 C26 a34 C25 t34 C28 C23 b35 C7 a35 N3 t35 C29 C4 b36 N2 a36 C3 t36 C30 C3 b37 C2 a37 C1 t37 C31 C30 b38 C3 a38 C2 t38 C32 C29 b39 C4 a39 N2 t39 C33 C32 b40 C29 a40 C4 t40 C34 C33 b41 C32 a41 C29 t41 O3 C34 b42 C33 a42 C32 t42 O4 C34 b43 C33 a43 C32 t43 H1 C2 b44 C1 a44 N1 t44 H2 C5 b45 C4 a45 N2 t45 H3 C8 b46 C7 a46 N3 t46 H4 C11 b47 C10 a47 N4 t47 H5 C15 b48 C14 a48 C1 t48 H6 C15 b49 C14 a49 C1 t49 H7 C15 b50 C14 a50 C1 t50 H8 C16 b51 C13 a51 C12 t51 H9 C17 b52 C16 a52 C13 t52 H10 C17 b53 C16 a53 C13 t53 H11 C20 b54 C19 a54 C9 t54 H12 C21 b55 C20 a55 C19 t55 H13 C21 b56 C20 a56 C19 t56 H14 C22 b57 C18 a57 C10 t57 H15 C22 b58 C18 a58 C10 t58 H16 C22 b59 C18 a59 C10 t59 H17 C25 b60 C24 a60 C6 t60 H18 C25 b61 C24 a61 C6 t61 H19 C26 b62 C25 a62 C24 t62 H20 C26 b63 C25 a63 C24 t63 H21 O2 b64 C27 a64 C26 t64 H22 C28 b65 C23 a65 C7 t65 H23 C28 b66 C23 a66 C7 t66 H24 C28 b67 C23 a67 C7 t67 H25 C31 b68 C30 a68 C3 t68 H26 C31 b69 C30 a69 C3 t69 H27 C31 b70 C30 a70 C3 t70 H28 C32 b71 C29 a71 C4 t71 H29 C32 b72 C29 a72 C4 t72 H30 C33 b73 C32 a73 C29 t73 H31 C33 b74 C32 a74 C29 t74 H32 O4 b75 C34 a75 C33 t75 b2= 2.0145 and so on $END After couple of hours of normal functioning it produces -cover page; -modified input; -table with atom, charge and x,y,z coordinates; -mulliken and Lowdin Pop Anal; -bond order and valevce Anal; -electrostatic moments ; and then produce the next error msg: ----------------------- ELECTROSTATIC POTENTIAL ----------------------- POINT X Y Z ELECTRONIC NUCLEAR TOTAL (BOHR) (A.U.) MERZ-KOLLMAN RADII USED FOR CHARGE FITTING THE VDW RADIUS OF ATOMIC NUMBER 26IS UNKNOWN AND HAS BEEN SET TO1.80 ANGSTROMS MAXIMUM NUMBER OF POINTS MUST BE LESS THAN 10000 EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Tue Nov 4 00:45:35 2008 4209387 WORDS OF DYNAMIC MEMORY USED STEP CPU TIME = 22.55 TOTAL CPU TIME = 4781.6 ( 79.7 MIN) TOTAL WALL CLOCK TIME= 19555.8 SECONDS, CPU UTILIZATION IS 24.45% A fatal error occurred on DDI Process 0. 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... DDI Process 1: terminated upon request. ddikick.x: Sending kill signal to DDI processes. ddikick.x: Execution terminated due to error(s). unset echo ----- accounting info ----- Tue Nov 4 00:45:38 EST 2008 Files used on the master node cumm044-0201-dhcp127.bu.edu were: -rw-r--r-- 1 rudikk00 users 8725495 2008-11-04 00:45 .//a_1og2_crt_fe_mem.dat -rw-r--r-- 1 rudikk00 users 7322 2008-11-03 19:19 .//a_1og2_crt_fe_mem.F05 -rw-r--r-- 1 rudikk00 users 44014627580 2008-11-03 19:33 .//a_1og2_crt_fe_mem.F08 -rw-r--r-- 1 rudikk00 users 41350648 2008-11-04 00:45 .//a_1og2_crt_fe_mem.F10 -rw-r--r-- 1 rudikk00 users 7322 2008-10-31 12:35 .//a_1og2_crt_fe_mem.inp -rw-r--r-- 1 rudikk00 users 8129819 2008-11-04 00:45 .//a_1og2_crt_fe_mem.log 0.184u 2.868s 5:27:16.65 0.0% 0+0k 87120+24io 4pf+0w the interesting observation is that after running that file I tryed to run small files that I've already calculated earlier and all of them crashed immidiatly with the same error message. could somebode help me to get a clue what's wrong with this file and how to force it to work ferther and get it done? thank you very much in advance, Alex