From owner-chemistry "-at-" ccl.net Mon Dec 11 14:50:00 2017 From: "Jim Kress jimkress35%%gmail.com" To: CCL Subject: CCL: Errors for QMMM in GAMESS(QUANPOL) Message-Id: <-53090-171211131856-15449-1TLKhc9hNx1Z/f1QKoDeEw(_)server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 11 Dec 2017 13:18:43 -0500 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [jimkress35*gmail.com] Why do you have MAXIT=10? That is far too small a value. It is no wonder the SCF did not converge. Change MAXIT to 50 or whatever number you need to get convergence. Jim -----Original Message----- > From: owner-chemistry+jimkress35==gmail.com:ccl.net [mailto:owner-chemistry+jimkress35==gmail.com:ccl.net] On Behalf Of SM Bargeen Alam Turzo smbargeen.turzo.2016+*+owu.edu Sent: Monday, December 11, 2017 11:51 AM To: Kress, Jim Subject: CCL: Errors for QMMM in GAMESS(QUANPOL) Sent to CCL by: "SM Bargeen Alam Turzo" [smbargeen.turzo.2016]_[owu.edu] Hi, I am new to GAMESS and I am trying to optimize two residues in QM/MM using QUANPOL in GAMESS. I have selected one residue(GLY) in QM part and the other(ILE) in MM part, however my calculation is failing and I am getting this error " NO GRADIENT, SCF DID NOT CONVERGE" consistently. Below the dashed line are inputs for GAMESS, I have selected for this calculation ---------------------------------------------------------------------------- ------------------------------------------- ! GLY_ILE With Gly as the QM PART $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE MAXIT=10 MULT=1 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END $SCF DIRSCF=.TRUE. FDIFF=.FALSE. $END $STATPT OPTTOL=1e-05 NSTEP=10 $END $SYSTEM TIMLIM=997920 MWORDS=125000 MEMDDI=125000 $END $QUANPO LJQMMM=1 NSTEP=10 JOUT=10 KOUT=10 ITYPWAT=500 NFFTYP=20000 NFFFILE=2 MXFFAT=50000 TOPFILE= '/Users/smturzo/Desktop/fold/top_all36_prot.rtf' PARFILE= '/Users/smturzo/Desktop/fold/par_all36_prot.prm' $END $DATA Title C1 N 7 -73.940 -21.914 63.348 C 6 -73.047 -23.060 63.411 C 6 -71.865 -22.880 62.476 O 8 -71.905 -22.023 61.596 H 1 -72.715 -23.168 64.316 H 1 -73.527 -23.864 63.156 HX 1 -70.820 -23.680 62.645 $END $FFPDB ATOM 1 N GLY A 53 -73.940 -21.914 63.348 1.00 77.98 N ATOM 2 CA GLY A 53 -73.047 -23.060 63.411 1.00 77.62 C ATOM 3 C GLY A 53 -71.865 -22.880 62.476 1.00 76.19 C ATOM 4 O GLY A 53 -71.905 -22.023 61.596 1.00 75.83 O ATOM 7 H GLY A 53 -74.152 -21.704 62.383 1.00 77.98 H ATOM 5 HA2 GLY A 53 -72.715 -23.168 64.316 1.00 93.14 H ATOM 6 HA3 GLY A 53 -73.527 -23.864 63.156 1.00 93.14 H ATOM 7 N ILE A 54 -70.820 -23.680 62.645 1.00 74.33 N ATOM 8 CA ILE A 54 -69.598 -23.557 61.853 1.00 71.59 C ATOM 9 C ILE A 54 -69.660 -24.585 60.725 1.00 69.42 C ATOM 10 O ILE A 54 -69.793 -25.781 61.009 1.00 72.38 O ATOM 11 CB ILE A 54 -68.343 -23.757 62.715 1.00 70.24 C ATOM 12 CG1 ILE A 54 -68.302 -22.679 63.806 1.00 68.68 C ATOM 13 CG2 ILE A 54 -67.082 -23.738 61.838 1.00 69.21 C ATOM 14 CD1 ILE A 54 -66.984 -22.546 64.537 1.00 67.02 C ATOM 15 H ILE A 54 -70.793 -24.316 63.223 1.00 89.19 H ATOM 16 HA ILE A 54 -69.559 -22.672 61.459 1.00 85.91 H ATOM 17 HB ILE A 54 -68.403 -24.625 63.145 1.00 84.29 H ATOM 18 HG12 ILE A 54 -68.496 -21.821 63.397 1.00 82.42 H ATOM 19 HG13 ILE A 54 -68.982 -22.884 64.467 1.00 82.42 H ATOM 20 HG21 ILE A 54 -66.303 -23.866 62.402 1.00 83.05 H ATOM 21 HG22 ILE A 54 -67.140 -24.455 61.186 1.00 83.05 H ATOM 22 HG23 ILE A 54 -67.026 -22.882 61.385 1.00 83.05 H ATOM 23 HD11 ILE A 54 -67.061 -21.843 65.201 1.00 80.42 H ATOM 24 HD12 ILE A 54 -66.777 -23.389 64.970 1.00 80.42 H ATOM 25 HD13 ILE A 54 -66.290 -22.323 63.898 1.00 80.42 H $END ---------------------------------------------------------------------------- ------------------------------------------- Error from output file below this line ---------------------------------------------------------------------------- ------------------------------------------- -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F, DIRTHR= 0.00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -204.6093928614 -204.6093928614 0.974119062 0.000000000 3840849 4591 2 1 0 -204.0315387403 0.5778541211 1.453863915 0.271164962 3845337 4645 3 2 0 -201.0079738094 3.0235649309 3.424406550 0.529332320 3844532 4613 4 3 0 -190.5681527818 10.4398210276 4.413679269 0.817651875 3845979 4618 5 0 0 -152.8392204384 37.7289323434 4.187779153 1.582005329 3847701 4556 ---------------START SECOND ORDER SCF--------------- 6 1 0 -205.5232543417 -52.6840339033 0.574058761 0.165257435 3842246 4669 7 2 0 -205.6986574985 -0.1754031568 0.281033895 0.151449524 3846402 4582 8 3 0 -206.0121596151 -0.3135021166 0.227352673 0.097533123 3845841 4594 9 4 0 -206.0477344691 -0.0355748540 0.385335242 0.093198904 3843374 4644 10 5 0 -206.1895925714 -0.1418581023 0.295811821 0.035760975 3844689 4630 SCF IS UNCONVERGED, TOO MANY ITERATIONS TIME TO FORM FOCK OPERATORS= 2.1 SECONDS ( 0.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 0.2 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS 0.0000000000 AFTER 10 ITERATIONS FINAL ENERGY INCLUDES QUANPOL FORCE FIELD TERMS: BOND STRETCH ENERGY = 0.1221684194 BOND ANGLE BEND ENERGY = 0.0024525871 STRETCH BEND ENERGY = 0.0000000000 DIHEDRAL ROT ENERGY = 0.0081316269 DIHEDRAL BEND ENERGY = 0.0000000172 CMAP ENERGY = 0.0000000000 WAGGING ENERGY = 0.0000000000 UMBRELLA BIAS ENERGY = 0.0000000000 LJ REPULSION ENERGY = 0.0230861550 LJ DISPERSION ENERGY = -0.0182148604 CHARGE ENERGY = -0.0094734664 INDUCED DIPOLE ENERGY = 0.0000000000 SPHSOL ENERGY = 0.0000000000 FIXSOL ENERGY = 0.0000000000 QM CENTER ENERGY = 0.0000000000 SPHERE ENERGY = 0.0000000000 AND QM-MM INTERACTION ENERGY (NOT SHOWN). ...... END OF RHF CALCULATION ...... STEP CPU TIME = 2.08 TOTAL CPU TIME = 16.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.6 SECONDS, CPU UTILIZATION IS 88.77% NO GRADIENT, SCF DID NOT CONVERGE EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Mon Dec 11 11:30:10 2017 2531141772 WORDS OF DYNAMIC MEMORY USED STEP CPU TIME = 0.37 TOTAL CPU TIME = 16.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.0 SECONDS, CPU UTILIZATION IS 88.99% DDI Process 0: error code 911 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 echohttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt