NWChem Known Bugs in version 4.7

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# NWChem Known Bugs in version 4.7 It is recommended that users use the defaults in NWChem. They have been set to provide maximum efficiency for most users. If you feel you must change one of the defaults, be aware that you are responsible for ensuring that the results are correct. Below is a list of the known bugs in NWChem 4.7. If you believe that you have found bugs that are not listed here, please send your bug report using the correct channel listed in the Reporting Problems with NWChem page. DFT spin-spin coupling fails. COSMO with open-shell UDFT fails to converge. int_c2s_mv: lscr to small in frequency calculation. NMR shielding gives unphysical results when using spherical basis. NMR shielding gives memory error when using spherical basis in large systems. NWChem fails with PROGRAM STOP IN - ZDAT - when more than 256 variables are used in the Z-matrix definition. Meta-GGA functionals. task shell failures. Stack block 'lst' error in Molecular Dynamics runs on few processors. nga_put error messages when running Molecular Dynamics. too many records in I/O statement error in Molecular Dynamics and QM/MM. QM/MM nga_put error when printing Mulliken population analysis. fd_make_vec: hard lim error in geometry optimization with numerical gradients. DFT spin-spin coupling fails. Calculation of DFT spin-spin couplings will fail as it does not recognize the unrestricted nature of the wave function. This bug will be fixed in the next release, and a workaround is to add the line "set scf:scftype UHF" just before the line "task dft property". COSMO with open-shell UDFT fails to converge or gives k_occ error. The combination of COSMO with open-shell DFT (UDFT) failes to converge or produces an error message stating that k_occ cannot be allocated. This is due to a bug in the software. This bug will be fixed in the next release. A patch is available. For installation of the patch: cd $NWCHEM_TOP cd src/property wget http://www.emsl.pnl.gov/docs/nwchem/support/patches/4.7/cosmo.patch patch -p0 < cosmo.patch make cd .. make link int_c2s_mv: lscr to small in frequency calculation. Frequency calculations on large systems can fail with the message "int_c2s_mv: lscr to small in frequency calculation". This bug has been fixed and will be available in the next release. A patch is available. For installation of the patch: cd $NWCHEM_TOP cd src/NWints/api wget http://www.emsl.pnl.gov/docs/nwchem/support/patches/4.7/intd_2e4c.patch patch -p0 < intd_2e4c.patch make cd ../.. make link NMR shielding gives unphysical results when using spherical basis. When the NMR shielding calculations are run using spherical basis sets the calculated tensors give unphysical results. This bug has been fixed and will be available in the next release. A patch is available. For installation of the patch: cd $NWCHEM_TOP cd src/NWints/api wget http://www.emsl.pnl.gov/docs/nwchem/support/patches/4.7/int_giaotv10.patch patch -p0 < int_giaotv10.patch make cd ../.. make link NMR shielding gives memory error when using spherical basis in large systems. When the NMR shielding calculations on large molecular systems are run using spherical basis sets the error message "spcart_2cBtran: error in scratch size for" can occur, indicating a memory allocation error. This bug has been fixed and will be available in the next release. A patch is available. For installation of the patch: cd $NWCHEM_TOP cd src/property wget http://www.emsl.pnl.gov/docs/nwchem/support/patches/4.7/int_giao_1ega.patch patch -p0 < int_giao_1ega.patch make cd ../.. make link NWChem fails with PROGRAM STOP IN - ZDAT - when more than 256 variables are used in the Z-matrix definition. A user reported error messages of the type PROGRAM STOP IN - ZDAT - . This error occurs when more than 256 variables are defined in the "variables" and "constants" blocks of the zmatrix input in NWChem This bug has been fixed and will be available in the next release. A patch is available. For installation of the patch: cd $NWCHEM_TOP cd src/geom wget http://www.emsl.pnl.gov/docs/nwchem/support/patches/4.7/geom_zmat.patch patch -p0 < geom_zmat.patch make cd .. make link Meta-GGA functionals. The energy term of the TPSS03 Correlation functional for open-shel systems is not correct. Several bugs were present in the potential evaluation of the Meta-GGA functionals; therefore resulting in incorrect self-consistent evaluation of the Meta-GGAs. These bugs have been fixed and will be available in the next release. task shell failures. Users can encounter errors in the "task shell" execution (errors message: "shell failed"). This bug has been fixed and will be available in the next release. A patch is available. For installation of the patch: cd $NWCHEM_TOP cd src/util wget http://www.emsl.pnl.gov/docs/nwchem/support/patches/4.7/util_system.patch patch -p0 < util_system.patch make cd .. make link Stack block 'lst' error in Molecular Dynamics runs on few processors. Users can encounter errors when running molecular dynamics calculations on small nnumbers of processors, typically less than 8. The error message is as follows: MA_verify_allocator stuff: starting scan stack block 'lst', handle 109 ..... This bug has been fixed and will be available in the next release. nga_put error messages when running Molecular Dynamics. Users have observed nga_put error messages when running the Molecular Dynamics module in NWChem. This appears to be a bug w.r.t. correct dimensioning of an array in the module. This bug has been fixed and will be available in the next release. For those users that need the fix and have the source code, the following changes will resolve the problem. In src/space/sp_init.F, line 457:
    Replace:
       msag=max(1,(mbox-30,madbox)*((nwm*nwa+nsa)/nbtot+1)+1)
    With:
       msag=max(1,msa,(mbox-30,madbox)*((nwm*nwa+nsa)/nbtot+1)+1)
Recompile the routine, and your input should work properly after that. too many records in I/O statement error in Molecular Dynamics and QM/MM. Users have run into error messages of the type "too many records in I/O statement" in Molecular Dynamics and QM/MM runs. This appears to be a bug in the error message handling in the module. This bug has been fixed and will be available in the next release. For those users that need the fix and have the source code, the following changes will resolve the problem.
    In src/util/util_md.F replace line 1516:
          write(card,1000) ga_nodeid(),string,icode
    With:
          write(card,1001) ga_nodeid(),string,icode
     1001 format(' * ',i3,': ',a,i5,' * ')
Recompile the routine, and your input should work properly after that. QM/MM nga_put error when printing Mulliken population analysis. Users running QM/MM can get nga_put errors when then Mulliken population analysis is printed at the end of an SCF or DFT. One can resolve this by adding the keyword "print low" to the SCF or DFT input block. fd_make_vec: hard lim error in geometry optimization with numerical gradients. Geometry optimizations of molecular systems with over 100 atoms that need numerical gradients (for example for TDDFT, Cosmo, TCE) will run into an error message "fd_make_vec: hard lim". The numerical gradient code in NWChem has currently a hardwired limit of 100 atoms. This limit has been removed and this change will be available in the next release. NWChem | Capabilities | Platforms | Download | User's Manual | Programmer's Manual | Release Notes | FAQ Known Bugs | Support | Tutorial | Contributors | Benchmarks | Search | Mol Sci. Soft. Group | Citation Contact: NWChem Support Updated: July, 19, 2005