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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2019-08-01 11:15:49
- damasu
- Member
- Registered: 2019-08-01
- Posts: 7
[SOLVED] Failure with Water DFT example
Hi,
The following is my CMakeCache.txt and i receive no errors when compiling on ubuntu with GFortran GCC 6 or 8 along with MKL 2019. However when i run a DFT calculation on water i receive the attached error. Any suggestions on how to fix this?
# This is the CMakeCache file.
# For build in directory: /home/jessequinn/OpenMolcas_build
# It was generated by CMake: /usr/bin/cmake
# You can edit this file to change values found and used by cmake.
# If you do not want to change any of the values, simply exit the editor.
# If you do want to change a value, simply edit, save, and exit the editor.
# The syntax for the file is as follows:
# KEY:TYPE=VALUE
# KEY is the name of a variable in the cache.
# TYPE is a hint to GUIs for the type of VALUE, DO NOT EDIT TYPE!.
# VALUE is the current value for the KEY.########################
# EXTERNAL cache entries
########################//ACML path.
ACMLROOT:PATH=//Do not allow any compiler warning (treat them as errors).
BIGOT:BOOL=OFF//Activate BLOCK-DMRG support.
BLOCK:BOOL=OFF//Enable bounds checking (only gfortran >= 4.8).
BOUNDS:BOOL=OFF//Build dynamically-linked molcas library.
BUILD_SHARED_LIBS:BOOL=OFF//Build statically-linked molcas library too.
BUILD_STATIC_LIB:BOOL=OFF//Activate CheMPS2-DMRG support.
CHEMPS2:BOOL=OFF//Path to a program.
CMAKE_AR:FILEPATH=/usr/bin/ar//Type of build, options are: None (CFLAGS/FFLAGS can be used),
// Debug, Garble, RelWithDebInfo, Release, Fast.
CMAKE_BUILD_TYPE:STRING=Release//Enable/Disable color output during build.
CMAKE_COLOR_MAKEFILE:BOOL=ON//C++ compiler flags used for debug builds.
CMAKE_CXX_FLAGS_DEBUG:STRING=//C++ compiler flags.
CMAKE_CXX_FLAGS_DEFAULT:STRING=' '//C++ compiler flags used for fast release builds.
CMAKE_CXX_FLAGS_FAST:STRING=//C++ compiler flags used for garble builds.
CMAKE_CXX_FLAGS_GARBLE:STRING=//C++ compiler flags used for release builds.
CMAKE_CXX_FLAGS_RELEASE:STRING=//C++ compiler flags used for release builds with debug info.
CMAKE_CXX_FLAGS_RELWITHDEBINFO:STRING=//C compiler
CMAKE_C_COMPILER:FILEPATH=/usr/bin/gcc//A wrapper around 'ar' adding the appropriate '--plugin' option
// for the GCC compiler
CMAKE_C_COMPILER_AR:FILEPATH=/usr/bin/gcc-ar-6//A wrapper around 'ranlib' adding the appropriate '--plugin' option
// for the GCC compiler
CMAKE_C_COMPILER_RANLIB:FILEPATH=/usr/bin/gcc-ranlib-6//Flags used by the C compiler during all build types.
CMAKE_C_FLAGS:STRING=//C compiler flags used for debug builds.
CMAKE_C_FLAGS_DEBUG:STRING=-O0 -g -Wall//C compiler flags.
CMAKE_C_FLAGS_DEFAULT:STRING= -std=gnu99//C compiler flags used for fast release builds.
CMAKE_C_FLAGS_FAST:STRING=-O2//C compiler flags used for garble builds.
CMAKE_C_FLAGS_GARBLE:STRING=-O2 -g -Wall//Flags used by the C compiler during MINSIZEREL builds.
CMAKE_C_FLAGS_MINSIZEREL:STRING=-Os -DNDEBUG//C compiler flags used for release builds.
CMAKE_C_FLAGS_RELEASE:STRING=-O2//C compiler flags used for release builds with debug info.
CMAKE_C_FLAGS_RELWITHDEBINFO:STRING=-O2 -g -Wall//Flags used by the linker during all build types.
CMAKE_EXE_LINKER_FLAGS:STRING=//Flags used by the linker during DEBUG builds.
CMAKE_EXE_LINKER_FLAGS_DEBUG:STRING=//Flags used by the linker during MINSIZEREL builds.
CMAKE_EXE_LINKER_FLAGS_MINSIZEREL:STRING=//Flags used by the linker during RELEASE builds.
CMAKE_EXE_LINKER_FLAGS_RELEASE:STRING=//Flags used by the linker during RELWITHDEBINFO builds.
CMAKE_EXE_LINKER_FLAGS_RELWITHDEBINFO:STRING=//Enable/Disable output of compile commands during generation.
CMAKE_EXPORT_COMPILE_COMMANDS:BOOL=OFF//Fortran compiler
CMAKE_Fortran_COMPILER:FILEPATH=/usr/bin/gfortran//A wrapper around 'ar' adding the appropriate '--plugin' option
// for the GCC compiler
CMAKE_Fortran_COMPILER_AR:FILEPATH=/usr/bin/gcc-ar-6//A wrapper around 'ranlib' adding the appropriate '--plugin' option
// for the GCC compiler
CMAKE_Fortran_COMPILER_RANLIB:FILEPATH=/usr/bin/gcc-ranlib-6//Flags used by the Fortran compiler during all build types.
CMAKE_Fortran_FLAGS:STRING=//Fortran compiler flags used for debug builds.
CMAKE_Fortran_FLAGS_DEBUG:STRING=-O0 -g -Wall//Fortran compiler flags.
CMAKE_Fortran_FLAGS_DEFAULT:STRING= -cpp -fno-aggressive-loop-optimizations//Fortran compiler flags used for fast release builds.
CMAKE_Fortran_FLAGS_FAST:STRING=-O3//Fortran compiler flags used for garble builds.
CMAKE_Fortran_FLAGS_GARBLE:STRING=-O2 -g -Wall -finit-real=snan -finit-integer=730432726 -fno-unsafe-math-optimizations -frounding-math -fsignaling-nans//Flags used by the Fortran compiler during MINSIZEREL builds.
CMAKE_Fortran_FLAGS_MINSIZEREL:STRING=-Os -DNDEBUG -Os//Fortran compiler flags used for release builds.
CMAKE_Fortran_FLAGS_RELEASE:STRING=-O2//Fortran compiler flags used for release builds with debug info.
CMAKE_Fortran_FLAGS_RELWITHDEBINFO:STRING=-O2 -g -Wall//Location where Molcas will be installed.
CMAKE_INSTALL_PREFIX:STRING=/opt/molcas//Path to a program.
CMAKE_LINKER:FILEPATH=/usr/bin/ld//Path to a program.
CMAKE_MAKE_PROGRAM:FILEPATH=/usr/bin/make//Flags used by the linker during the creation of modules during
// all build types.
CMAKE_MODULE_LINKER_FLAGS:STRING=//Flags used by the linker during the creation of modules during
// DEBUG builds.
CMAKE_MODULE_LINKER_FLAGS_DEBUG:STRING=//Flags used by the linker during the creation of modules during
// MINSIZEREL builds.
CMAKE_MODULE_LINKER_FLAGS_MINSIZEREL:STRING=//Flags used by the linker during the creation of modules during
// RELEASE builds.
CMAKE_MODULE_LINKER_FLAGS_RELEASE:STRING=//Flags used by the linker during the creation of modules during
// RELWITHDEBINFO builds.
CMAKE_MODULE_LINKER_FLAGS_RELWITHDEBINFO:STRING=//Path to a program.
CMAKE_NM:FILEPATH=/usr/bin/nm//Path to a program.
CMAKE_OBJCOPY:FILEPATH=/usr/bin/objcopy//Path to a program.
CMAKE_OBJDUMP:FILEPATH=/usr/bin/objdump//Value Computed by CMake
CMAKE_PROJECT_DESCRIPTION:STATIC=//Value Computed by CMake
CMAKE_PROJECT_HOMEPAGE_URL:STATIC=//Value Computed by CMake
CMAKE_PROJECT_NAME:STATIC=Molcas//Path to a program.
CMAKE_RANLIB:FILEPATH=/usr/bin/ranlib//Flags used by the linker during the creation of shared libraries
// during all build types.
CMAKE_SHARED_LINKER_FLAGS:STRING=//Flags used by the linker during the creation of shared libraries
// during DEBUG builds.
CMAKE_SHARED_LINKER_FLAGS_DEBUG:STRING=//Flags used by the linker during the creation of shared libraries
// during MINSIZEREL builds.
CMAKE_SHARED_LINKER_FLAGS_MINSIZEREL:STRING=//Flags used by the linker during the creation of shared libraries
// during RELEASE builds.
CMAKE_SHARED_LINKER_FLAGS_RELEASE:STRING=//Flags used by the linker during the creation of shared libraries
// during RELWITHDEBINFO builds.
CMAKE_SHARED_LINKER_FLAGS_RELWITHDEBINFO:STRING=//If set, runtime paths are not added when installing shared libraries,
// but are added when building.
CMAKE_SKIP_INSTALL_RPATH:BOOL=NO//If set, runtime paths are not added when using shared libraries.
CMAKE_SKIP_RPATH:BOOL=NO//Flags used by the linker during the creation of static libraries
// during all build types.
CMAKE_STATIC_LINKER_FLAGS:STRING=//Flags used by the linker during the creation of static libraries
// during DEBUG builds.
CMAKE_STATIC_LINKER_FLAGS_DEBUG:STRING=//Flags used by the linker during the creation of static libraries
// during MINSIZEREL builds.
CMAKE_STATIC_LINKER_FLAGS_MINSIZEREL:STRING=//Flags used by the linker during the creation of static libraries
// during RELEASE builds.
CMAKE_STATIC_LINKER_FLAGS_RELEASE:STRING=//Flags used by the linker during the creation of static libraries
// during RELWITHDEBINFO builds.
CMAKE_STATIC_LINKER_FLAGS_RELWITHDEBINFO:STRING=//Path to a program.
CMAKE_STRIP:FILEPATH=/usr/bin/strip//If this value is on, makefiles will be generated without the
// .SILENT directive, and all commands will be echoed to the console
// during the make. This is useful for debugging only. With Visual
// Studio IDE projects all commands are done without /nologo.
CMAKE_VERBOSE_MAKEFILE:BOOL=FALSE//Enable CTest.
CTEST:BOOL=OFF//Enable CUDA BLAS library.
CUBLAS:BOOL=OFF//CUDA root directory.
CUDAROOT:PATH=//Enable excessive print statements for debugging.
DEBUGPRINT:BOOL=OFF//Enable tracing print statements for debugging.
DEBUGTRACE:BOOL=OFF//Additional debugging definitions.
DEBUG_DEFS:STRING=//Set default max file size (MB).
DEFMOLCASDISK:STRING=20000//Set default max memory (MB).
DEFMOLCASMEM:STRING=2048//Activate QCMaquis DMRG driver and library.
DMRG:BOOL=//Enable DEBUG print in QCMaquis driver.
DMRG_DEBUG:BOOL=OFF//Enable EFPLib library for effective fragment potentials (requires
// External/efp submodule).
EFPLIB:BOOL=OFF//Show advanced CMake cache entries in GUI).
EXPERT:BOOL=OFF//Location of the Molcas-extra directory.
EXTRA:PATH=//Enable Frozen-density-embedding (FDE) interface.
FDE:BOOL=OFF//Use Global Arrays library.
GA:BOOL=OFF//Activate code coverage profiling (use with Debug/-O0).
GCOV:BOOL=OFF//Enable Gen1Int library for 1-electron integrals.
GEN1INT:BOOL=OFF//Path to a program.
GIT:FILEPATH=/usr/bin/git//Activate gperftools CPU profiling.
GPERFTOOLS:BOOL=OFF//Enable public GRID_IT code (requires External/grid_it submodule).
GRID_IT:BOOL=OFF//Compile Gromacs interface.
GROMACS:BOOL=OFF//Gromacs installation path.
GROMACS_DIR:PATH=//Activate HDF5 support for wavefunction format.
HDF5:BOOL=ON//HDF5 C Wrapper compiler. Used only to detect HDF5 compile flags.
HDF5_C_COMPILER_EXECUTABLE:FILEPATH=/usr/bin/h5cc//Path to a library.
HDF5_C_LIBRARY_dl:FILEPATH=/usr/lib/x86_64-linux-gnu/libdl.so//Path to a library.
HDF5_C_LIBRARY_hdf5:FILEPATH=/usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5.so//Path to a library.
HDF5_C_LIBRARY_m:FILEPATH=/usr/lib/x86_64-linux-gnu/libm.so//Path to a library.
HDF5_C_LIBRARY_pthread:FILEPATH=/usr/lib/x86_64-linux-gnu/libpthread.so//Path to a library.
HDF5_C_LIBRARY_sz:FILEPATH=/usr/lib/x86_64-linux-gnu/libsz.so//Path to a library.
HDF5_C_LIBRARY_z:FILEPATH=/usr/lib/x86_64-linux-gnu/libz.so//HDF5 file differencing tool.
HDF5_DIFF_EXECUTABLE:FILEPATH=/usr/bin/h5diff//The directory containing a CMake configuration file for HDF5.
HDF5_DIR:PATH=HDF5_DIR-NOTFOUND//Path to a library.
LIBMKL_CORE:FILEPATH=/opt/intel/mkl/lib/intel64/libmkl_core.so//Path to a library.
LIBMKL_INTERFACE:FILEPATH=/opt/intel/mkl/lib/intel64/libmkl_gf_ilp64.so//Path to a library.
LIBMKL_SCALAPACK:FILEPATH=/opt/intel/mkl/lib/intel64/libmkl_scalapack_ilp64.so//Path to a library.
LIBMKL_SEQUENTIAL:FILEPATH=/opt/intel/mkl/lib/intel64/libmkl_sequential.so//Path to a library.
LIBMKL_THREADING:FILEPATH=/opt/intel/mkl/lib/intel64/libmkl_gnu_thread.so//Choose linear algebra library, options: Internal (default), Runtime,
// MKL, OpenBLAS, ACML, Accelerate.
LINALG:STRING=MKL//MKL root directory.
MKLROOT:PATH=/opt/intel/mkl//location of MKL include files.
MKL_INCLUDE_PATH:PATH=/opt/intel/mkl/include//location of MKL libraries.
MKL_LIBRARY_PATH:PATH=/opt/intel/mkl/lib/intel64//Enable MPI parallellization.
MPI:BOOL=OFF//Activate MSYM support (requires External/libmsym submodule).
MSYM:BOOL=OFF//Value Computed by CMake
Molcas_BINARY_DIR:STATIC=/home/jessequinn/OpenMolcas_build//Value Computed by CMake
Molcas_SOURCE_DIR:STATIC=/home/jessequinn/OpenMolcas_source//Activate NECI support (requires External/NECI submodule).
NECI:BOOL=OFF//Activate (DMRG)-NEVPT2 support.
NEVPT2:BOOL=OFF//Enable NVidia BLAS library.
NVBLAS:BOOL=OFF//OpenBLAS root directory.
OPENBLASROOT:PATH=//Enable multi-threading.
OPENMP:BOOL=ON//Path to a program.
PERL:FILEPATH=/usr/bin/perl//Path to a program.
PYTHON_EXECUTABLE:FILEPATH=/usr/bin/python3//Command to launch scripts.
RUNSCRIPT:STRING=$program $input//Command to launch serial programs.
SER_LAUNCHER:STRING=//Sphinx Documentation Builder (sphinx-doc.org)
SPHINX_EXECUTABLE:FILEPATH=SPHINX_EXECUTABLE-NOTFOUND//Compile supported tools.
TOOLS:BOOL=OFF//Activate extended wavefunction analysis (requires External/libwfa
// submodule).
WFA:BOOL=OFF//Path to a program.
XMLLINT:FILEPATH=/usr/bin/xmllint########################
# INTERNAL cache entries
########################//ADVANCED property for variable: ACMLROOT
ACMLROOT-ADVANCED:INTERNAL=1
//ADVANCED property for variable: BUILD_STATIC_LIB
BUILD_STATIC_LIB-ADVANCED:INTERNAL=1
//ADVANCED property for variable: CMAKE_AR
CMAKE_AR-ADVANCED:INTERNAL=1
//STRINGS property for variable: CMAKE_BUILD_TYPE
CMAKE_BUILD_TYPE-STRINGS:INTERNAL=None;Debug;Garble;RelWithDebInfo;Release;Fast
//This is the directory where this CMakeCache.txt was created
CMAKE_CACHEFILE_DIR:INTERNAL=/home/jessequinn/OpenMolcas_build
//Major version of cmake used to create the current loaded cache
CMAKE_CACHE_MAJOR_VERSION:INTERNAL=3
//Minor version of cmake used to create the current loaded cache
CMAKE_CACHE_MINOR_VERSION:INTERNAL=13
//Patch version of cmake used to create the current loaded cache
CMAKE_CACHE_PATCH_VERSION:INTERNAL=4
//ADVANCED property for variable: CMAKE_COLOR_MAKEFILE
CMAKE_COLOR_MAKEFILE-ADVANCED:INTERNAL=1
//Path to CMake executable.
CMAKE_COMMAND:INTERNAL=/usr/bin/cmake
//Path to cpack program executable.
CMAKE_CPACK_COMMAND:INTERNAL=/usr/bin/cpack
//Path to ctest program executable.
CMAKE_CTEST_COMMAND:INTERNAL=/usr/bin/ctest
//ADVANCED property for variable: CMAKE_CXX_FLAGS_DEBUG
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LINALG-STRINGS:INTERNAL=Internal;Runtime;MKL;OpenBLAS;ACML;Accelerate
//ADVANCED property for variable: MKLROOT
MKLROOT-ADVANCED:INTERNAL=0
//last value.
MKLROOT_LAST:INTERNAL=/opt/intel/mkl
//ADVANCED property for variable: OPENBLASROOT
OPENBLASROOT-ADVANCED:INTERNAL=1
//ADVANCED property for variable: PERL
PERL-ADVANCED:INTERNAL=1
//ADVANCED property for variable: PYTHON_EXECUTABLE
PYTHON_EXECUTABLE-ADVANCED:INTERNAL=1
//ADVANCED property for variable: SPHINX_EXECUTABLE
SPHINX_EXECUTABLE-ADVANCED:INTERNAL=1
//ADVANCED property for variable: XMLLINT
XMLLINT-ADVANCED:INTERNAL=1
The following is found in my water.err
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
[ process 0]: xquit (rc = 128): _INTERNAL_ERROR_
Program aborted. Backtrace:
#0 0x7f11788c81a7 in ???
#1 0x7f11788c8cf4 in ???
#2 0x7f11789a1bf8 in ???
#3 0x560e1f5f38ca in ???
#4 0x560e1f4bccb7 in ???
#5 0x560e1f4b81e8 in ???
#6 0x560e1f384f91 in ???
#7 0x560e1f38675c in ???
#8 0x560e1f387c43 in ???
#9 0x560e1f352ccc in ???
#10 0x7f1171f7cb6a in ???
#11 0x560e1f352d09 in ???
#12 0xffffffffffffffff in ???Input
&GATEWAY
coord=water.xyz
basis=sto-3g
&SEWARD
&SCF
zspin=2
uhf; ksdft=b3lypLast edited by damasu (2019-08-01 11:18:23)
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#2 2019-08-01 11:21:24
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: [SOLVED] Failure with Water DFT example
Did you run "pymolcas verify"? Is there any message in the out/log file?
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#3 2019-08-01 17:07:37
- damasu
- Member
- Registered: 2019-08-01
- Posts: 7
Re: [SOLVED] Failure with Water DFT example
yes only one test failed other than several grayzones, which is expected based on the documentation i read on the main site. The following was outputed from pymolcas verify:
standard:072 Skipped!
additional:205 Skipped!
additional:219 Skipped!
additional:835 Skipped!
grayzone:068 Failed! (last_energy)
grayzone:139 Failed! (cpf)
grayzone:395 Failed! (rasscf)
grayzone:405 Failed! (seward)
grayzone:803 Failed! (seward)
grayzone:804 Failed! (seward)
grayzone:819 Failed! (gateway)
grayzone:820 Failed! (scf)
grayzone:834 Skipped!
grayzone:850 Skipped!
grayzone:851 Skipped!
grayzone:861 Skipped!
************************************************************************
A total of 8 test(s) failed, with 0 critical failure(s).
************************************************************************The err file for 72 is empty. In the .out i see:
--- Stop Module: scf at Thu Aug 1 14:22:23 2019 /rc=_RC_ALL_IS_WELL_ ---
--- Module scf spent 6 seconds ---
--- Start Module: check at Thu Aug 1 14:22:23 2019 ---
--- Stop Module: check at Thu Aug 1 14:22:23 2019 /rc=_RC_NOT_AVAILABLE_ ---
Label Value Reference Error Tolerance
--------------------------------------------------------------------------------------------
POTNUC 1904.955295756439 1904.955307233935 1.148e-05 1.000e-06 Failed
SEWARD_MLTPL1X 0.623739018181 0.623738973638 4.454e-08 1.000e-05
SEWARD_ATTRACT -60.285213478907 -60.285213465956 1.295e-08 1.000e-05
E_SCF -896.8605402633031 -896.860540263327 2.399e-11 1.000e-08
--------------------------------------------------------------------------------------------I will build with icc/ifort and see what happens.
Last edited by damasu (2019-08-02 07:21:51)
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#4 2019-08-02 10:25:35
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: [SOLVED] Failure with Water DFT example
I mean the output file of your water calculation.
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#5 2019-08-02 11:30:18
- damasu
- Member
- Registered: 2019-08-01
- Posts: 7
Re: [SOLVED] Failure with Water DFT example
for instance with ICC/IFORT compiled version i have this log and err
[ process 0]: xquit (rc = 128): _INTERNAL_ERROR_
abort: This run of MOLCAS is using the pymolcas driver
OPE
OPE NMOL CASOP ENMOLC A SO
OPE NMOLC AS OP EN MO LC AS OP
OPENM OL CA SO PE NM OL CA SOP EN
OP EN MO LC AS OP ENMOL CASO PENMOL
OP EN MO LC AS OP EN MO LC ASO
OP E NMOL C AS OP EN MO LC AS OP
OP E NMO LC AS OPEN MO LCASOP EN M
O PEN MO LCA SO
OPE NMO L CAS OP
OPENMOL CASOP ENMOL CASOPE
OPENMOLCA SOPENMOLCASOPEN MOLCASOPE
OPENMOLCAS OP EN MOL CAS
OPENMOLCAS OP ENM O LCA
OPENMOLCAS OPEN MOLCASO P E NMO
OPENMOLCAS OP E N MOL
OPENMOLCA SO PENM O L CAS OPEN MO LCAS
OPENMOLCA SOP ENM O L CAS OP EN MOLC AS O
OPENMOLCA SOPE NM O LCA S OP EN MO
OPENMOLC AS O PEN M OL CA SOPE
OPENMO LCASOPE NMOL C ASO P ENMOLC AS
OPE NMO LCA SO P E NM OL CA SO PE N MO
OPENMOLCA SOPE NMO LCAS O P ENMO
OPENMOLCASOPENMOLCASOPENMOLCASOPENMOLCA
OPENMOLCASOPENMOLCASOPENMOLCASOPE
OPENMOLCASOPENMOLCASOPENM
OPENMOLCASOPENMOLCA version: 18.09
OPENMOLCASO
OPE tag: 617-g5a96a25e
OpenMolcas is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License version 2.1.
OpenMolcas is distributed in the hope that it will be useful, but it
is provided "as is" and without any express or implied warranties.
For more details see the full text of the license in the file
LICENSE or in <http://www.gnu.org/licenses/>.
Copyright (C) The OpenMolcas Authors
For the author list and the recommended citation,
consult the file CONTRIBUTORS.md
*************************************************
* pymolcas version py2.05 *
* build b061c6941632667de30c35f128920a65 *
* (after the EMIL interpreter by V. Veryazov) *
*************************************************
configuration info
------------------
C Compiler ID: Intel
C flags: -std=gnu99 -qopenmp
Fortran Compiler ID: Intel
Fortran flags: -fpp -i8 -r8 -heap-arrays -qopenmp
Definitions: _MOLCAS_;_I8_;_LINUX_;_MKL_
Parallel: OFF (GA=OFF)
------------------------------------------------------
|
| Project: water
| Submitted from: /home/jessequinn/Molcas
| Scratch area: /tmp/water
| Save outputs to: /home/jessequinn/Molcas
| Molcas: /home/jessequinn/OpenMolcas_build
|
| Scratch area is NOT empty
|
| MOLCAS_DRIVER = /home/jessequinn/bin/pymolcas
| MOLCAS_NPROCS = 1
| MOLCAS_SOURCE = /home/jessequinn/OpenMolcas_source
| MOLCAS_STRUCTURE = 0
|
------------------------------------------------------
++ --------- Input file ---------
&GATEWAY
coord=water.xyz
basis=sto-3g
&SEWARD
&SCF
zspin=2
uhf
ksdft=b3lyp
-- ----------------------------------
*** symbolic link created: INPORB -> water.UnaOrb
--- Start Module: gateway at Fri Aug 2 07:28:17 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&GATEWAY
only a single process is used
available to each process: 2.0 GB of memory, 8 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Found SYMMETRY generators: yz z
++ Symmetry information:
---------------------
--- Group Generators ---
Rotation around the x-axis
Reflection in the xy-plane
Character Table for C2v
E C2(x) s(xy) s(xz)
a1 1 1 1 1 x
b2 1 -1 1 -1 y, xy, Rz
a2 1 1 -1 -1 yz, Rx, I
b1 1 -1 -1 1 z, xz, Ry
--
++ Basis set information:
----------------------
Basis set label: O.STO-3G.........
Electronic valence basis set:
------------------
Associated Effective Charge 8.000000 au
Associated Actual Charge 8.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 6 2 X
p 3 1 X
Basis set label: H.STO-3G.........
Electronic valence basis set:
------------------
Associated Effective Charge 1.000000 au
Associated Actual Charge 1.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 3 1 X
--
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 O1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 H2 1.433550 0.000000 0.952959 0.758602 0.000000 0.504284
3 H2 1.433550 0.000000 -0.952959 0.758602 0.000000 -0.504284
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 O1 2 H2 3 H2
1 O1 0.000000
2 H2 1.721394 0.000000
3 H2 1.721394 1.905917 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 O1 2 H2 3 H2
1 O1 0.000000
2 H2 0.910922 0.000000
3 H2 0.910922 1.008568 0.000000
**************************************
* Valence Bond Angles / Degree *
**************************************
Atom centers Phi
2 H2 1 O1 3 H2 67.23
1 O1 2 H2 3 H2 56.39
1 O1 3 H2 2 H2 56.39
--
Nuclear Potential Energy 9.81947651 au
--- Stop Module: gateway at Fri Aug 2 07:28:17 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
saved to directory /home/jessequinn/Molcas
*** symbolic link created: INPORB -> water.UnaOrb
--- Start Module: seward at Fri Aug 2 07:28:17 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 2.0 GB of memory, 8 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Velocity integrals
Two-Electron Repulsion integrals
Integrals are discarded if absolute value <: 0.10E-13
Integral cutoff threshold is set to <: 0.10E-15
Unitary symmetry adaptation
Nuclear Potential Energy 9.81947651 au
Basis set specifications :
Symmetry species a1 b2 a2 b1
Basis functions 4 1 0 2
Input file to MOLDEN was generated!
--- Stop Module: seward at Fri Aug 2 07:28:18 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: water.GssOrb water.guessorb.h5 water.guessorb.molden xmldump
saved to directory /home/jessequinn/Molcas
*** symbolic link created: INPORB -> water.UhfOrb
--- Start Module: scf at Fri Aug 2 07:28:18 2019 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SCF
only a single process is used
available to each process: 2.0 GB of memory, 8 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
###############################################################################
###############################################################################
### ###
### ###
### ERROR: ZSPIn different from 0 requires UHF before it ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: scf at Fri Aug 2 07:28:18 2019 /rc=_RC_INTERNAL_ERROR_ ---
*** files: xmldump
saved to directory /home/jessequinn/Molcas
Timing: Wall=0.95 User=2.03 System=0.54Offline
#6 2019-08-02 12:52:11
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: [SOLVED] Failure with Water DFT example
Isn't this clear enough?
###############################################################################
###############################################################################
### ###
### ###
### ERROR: ZSPIn different from 0 requires UHF before it ###
### ###
### ###
###############################################################################
###############################################################################Offline
#7 2019-08-02 22:13:06
- damasu
- Member
- Registered: 2019-08-01
- Posts: 7
Re: [SOLVED] Failure with Water DFT example
I am only following what is shown in the documentation
&GATEWAY
coord=water.xyz
basis=sto-3g
&SEWARD
&SCF
zspin=2
uhf; ksdft=b3lyp
but thank you for the quick reply. I have added the uhf; in front and it worked.
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