Comp-phys-alps-users December 2011

comp-phys-alps-users@lists.phys.ethz.ch

16 participants
16 discussions

Estimating computing resources for the simulation
by Volodymyr Derzhko 13 Dec '11

13 Dec '11

Dear Mr. Troyer, I want to estimate how much memory and CPU time the program need to run fulldiag and sparcediag. 1) As I understood, in fulldiag, the main limitation is memory, which have to store the matrix, which is diagonalized. Am I right? 2) What about sparcediag? Does the program also store the matrix, or just generate its elements? Do you think it is possible to find few lowest eigenvalues for the Hubbard model on the 18 sites, with 9 particles (say 4 spins up and 5 down)? 3) Is it possible to have a degeneracy of eigenvalue in sparcediag? 4) How to extract column of eigenvalues from h5-file after running fulldiag? Thank you in advance, Volodymyr Derzhko

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Compilation error related to boost_mpi
by Torquil Macdonald Sørensen 10 Dec '11

10 Dec '11

Hi! I would like to build ALPS 2.0.2 on my Debian Linux system which has Boost++ 1.46 libraries installed. However, I get the build error shown below. I have attached CMakeCache.txt. The cmake command was generated by the Debian build system applied to the old alps_2.0.0~rc4 Debian package (but with the updated 2.0.2 source of course) available at: http://alps.comp-phys.org/static/software/debian/sid/ The cmake command was: cmake /home/tmac/src/alps/alps-2.0.2-r5790-src/alps/. -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_C_COMPILER:FILEPATH="cc" -DCMAKE_CXX_COMPILER:FILEPATH="g++" -DCMAKE_C_FLAGS="-g -O2 -fstack-protector --param=ssp-buffer-size=4 -Wformat -Wformat-security -Werror=format-security -Wall" -DCMAKE_CXX_FLAGS="-g -O2 -fstack-protector --param=ssp-buffer-size=4 -Wformat -Wformat-security -Werror=format-security -Wall" -DCMAKE_SKIP_RPATH=ON -DCMAKE_VERBOSE_MAKEFILE=ON -DALPS_BUILD_APPLICATIONS:BOOL=ON -DALPS_ENABLE_OPENMP:BOOL=ON -DALPS_BUILD_FORTRAN:BOOL=ON -DCMAKE_Fortran_FLAGS:STRING=-fopenmp -DCMAKE_SHARED_LINKER_FLAGS="-Wl,--as-needed" -DCMAKE_MODULE_LINKER_FLAGS="-Wl,--as-needed" -DCMAKE_EXE_LINKER_FLAGS="-Wl,--as-needed" As seen here, the boost library files in question are present: $ ls -l /usr/lib/*boost*mpi* -rw-r--r-- 1 root root 3127528 Nov 11 16:37 /usr/lib/libboost_mpi.a lrwxrwxrwx 1 root root 14 Nov 11 16:37 /usr/lib/libboost_mpi-mt.a -> libboost_mpi.a lrwxrwxrwx 1 root root 22 Nov 11 16:37 /usr/lib/libboost_mpi-mt.so -> libboost_mpi.so.1.46.1 lrwxrwxrwx 1 root root 22 Nov 11 16:37 /usr/lib/libboost_mpi.so -> libboost_mpi.so.1.46.1 -rw-r--r-- 1 root root 184496 Nov 11 16:37 /usr/lib/libboost_mpi.so.1.46.1 Here is the build error: [ 28%] Building CXX object tool/CMakeFiles/archive.dir/archive_xml.cpp.o cd /home/tmac/src/alps/alps-2.0.2-r5790-src/alps/obj-x86_64-linux-gnu/tool && /usr/bin/g++ -DBIND_FORTRAN_LOWERCASE_UNDERSCORE -g -O2 -fstack-protector --param=ssp-buffer-size=4 -Wformat -Wformat-security -Werror=format-security -Wall -fopenmp -O3 -DNDEBUG -I/usr/include/mpich2 -I/usr/lib/pymodules/python2.7/numpy/core/include -I/usr/include/python2.7 -I/home/tmac/src/alps/alps-2.0.2-r5790-src/alps/obj-x86_64-linux-gnu/src -I/home/tmac/src/alps/alps-2.0.2-r5790-src/alps/src -o CMakeFiles/archive.dir/archive_xml.cpp.o -c /home/tmac/src/alps/alps-2.0.2-r5790-src/alps/tool/archive_xml.cpp Linking CXX executable archive cd /home/tmac/src/alps/alps-2.0.2-r5790-src/alps/obj-x86_64-linux-gnu/tool && /usr/bin/cmake -E cmake_link_script CMakeFiles/archive.dir/link.txt --verbose=1 /usr/bin/g++ -g -O2 -fstack-protector --param=ssp-buffer-size=4 -Wformat -Wformat-security -Werror=format-security -Wall -fopenmp -O3 -DNDEBUG -Wl,--as-needed CMakeFiles/archive.dir/archive.cpp.o CMakeFiles/archive.dir/archive_index.cpp.o CMakeFiles/archive.dir/archive_node.cpp.o CMakeFiles/archive.dir/archive_plot.cpp.o CMakeFiles/archive.dir/archive_sqlite.cpp.o CMakeFiles/archive.dir/archive_xml.cpp.o -o archive -rdynamic -lz ../src/alps/libalps.so.2.0.2 -lsqlite3 -lz -lboost_mpi-mt -lboost_date_time-mt -lboost_filesystem-mt -lboost_program_options-mt -lboost_python -lboost_regex-mt -lboost_system-mt -lboost_serialization-mt -lboost_thread-mt -lpthread -lboost_mpi-mt -lboost_date_time-mt -lboost_filesystem-mt -lboost_program_options-mt -lboost_python -lboost_regex-mt -lboost_system-mt -lboost_serialization-mt -lboost_thread-mt -lpthread -lhdf5 -lhdf5_hl -lhdf5 -lhdf5_hl /usr/lib/python2.7/config/libpython2.7.so -lssl -lcrypto -lssl -lcrypto -L/usr/lib -lz -lpthread -ldl -lutil -lmpichcxx -lmpich -lopa -lmpl -lrt -lcr -lpthread -lmpich -lopa -lmpl -lrt -lcr -lpthread ../src/alps/libalps.so.2.0.2: undefined reference to `boost::mpi::communicator::communicator(int const&, boost::mpi::comm_create_kind)' ../src/alps/libalps.so.2.0.2: undefined reference to `boost::mpi::communicator::operator int() const' collect2: ld returned 1 exit status make[3]: *** [tool/archive] Error 1 make[3]: Leaving directory `/home/tmac/src/alps/alps-2.0.2-r5790-src/alps/obj-x86_64-linux-gnu' make[2]: *** [tool/CMakeFiles/archive.dir/all] Error 2 make[2]: Leaving directory `/home/tmac/src/alps/alps-2.0.2-r5790-src/alps/obj-x86_64-linux-gnu' make[1]: *** [all] Error 2 make[1]: Leaving directory `/home/tmac/src/alps/alps-2.0.2-r5790-src/alps/obj-x86_64-linux-gnu' make: *** [debian/stamp-makefile-build] Error 2 Any idea? Best regards Torquil M. Sørensen

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Did not parse to end of string 'DEPLETION'
by Torquil Macdonald Sørensen 09 Dec '11

09 Dec '11

Hi! I'm trying the tutorial examples, but I always get this error message when I attempt to start a simulation. Would this be an error with a known solution? For the parm1a example: $ parameter2xml parm1a Converting parameter file parm1a to parm1a.in.xml $ spinmc --Tmin 10 --write-xml parm1a.in.xml Generic classical Monte Carlo program using local or cluster updates available from http://alps.comp-phys.org/ copyright(c) 1999-2007 by Matthias Troyer <troyer(a)comp-phys.org> Mathias Koerner <mkoerner(a)comp-phys.org> for details see the publication: A.F. Albuquerque et al., J. of Magn. and Magn. Materials 310, 1187 (2007). using the ALPS parallelizing scheduler copyright (c) 1994-2006 by Matthias Troyer <troyer(a)comp-phys.org>. see Lecture Notes in Computer Science, Vol. 1505, p. 191 (1998). based on the ALPS libraries version 2.0.2 available from http://alps.comp-phys.org/ copyright (c) 1994-2011 by the ALPS collaboration. Consult the web page for license details. For details see the publication: B. Bauer et al., J. Stat. Mech. (2011) P05001. parsing task files ... Did not parse to end of string 'DEPLETION'

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DEPLETION
by Giuseppe Carleo 06 Dec '11

06 Dec '11

Dear all, I have installed the last stable release of the alps (2.02-r5790) but I have a problem while trying to execute standard applications : for example, when running the tutorial mc-03-magnetization/tutorial3a.py (but also other tutorials) I get the error message parsing task files ... Did not parse to end of string 'DEPLETION' I think that this issue is related to the lattice library, but I have not been able to figure out the exact origin. Any help would be really appreciated! Regards, Giuseppe Carleo

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extractxmgr on Ubuntu Gutsy Gibbon -- SOLVED
by Kristen Eisenberg 04 Dec '11

04 Dec '11

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Re: [ALPS-users] Comp-phys-alps-users Digest, Vol 68, Issue 11
by Suddhasattwa Ghosh 02 Dec '11

02 Dec '11

Dear Sir, Thank you very much for the mail. The possible algorithm for generating random structures is 1. Begin with known correlations of ideal crystal 2. Determine good structures to represent ideal crystal 3. Convert lattice into Ising-like model 4. Replace atoms {A,B} with spins, Sigma={-1,+1} 5. Consider a set of “figures” .Define local correlation function as the product of spins 6. Calculate lattice average by summing over symmetrically equivalent figures over all sites Goal: Generate small unit cell that reproduces the correlations found in random alloys using a MC code Thank you Suddhasattwa Ghosh On Sun, Nov 27, 2011 at 4:30 PM, < comp-phys-alps-users-request(a)lists.phys.ethz.ch> wrote: > Send Comp-phys-alps-users mailing list submissions to > comp-phys-alps-users(a)lists.phys.ethz.ch > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.phys.ethz.ch/listinfo/comp-phys-alps-users > or, via email, send a message with subject or body 'help' to > comp-phys-alps-users-request(a)lists.phys.ethz.ch > > You can reach the person managing the list at > comp-phys-alps-users-owner(a)lists.phys.ethz.ch > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Comp-phys-alps-users digest..." > > > Today's Topics: > > 1. Re: Suggestions on ALPS Simulations (Matthias Troyer) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sat, 26 Nov 2011 17:22:38 +0100 > From: Matthias Troyer <troyer(a)phys.ethz.ch> > To: comp-phys-alps-users(a)lists.phys.ethz.ch > Subject: Re: [ALPS-users] Suggestions on ALPS Simulations > Message-ID: <D69E3090-F741-4BBA-A182-89E32703FA79(a)phys.ethz.ch> > Content-Type: text/plain; charset="iso-8859-1" > > Hi, > > You need to tell us which model you want to simulate. Certainly ALPS can > help you write a MC code for your problem, but I don't think that a MC code > for your specific problem exists. > > Matthias > > On 23 Nov 2011, at 12:09, Suddhasattwa Ghosh wrote: > > > Dear Sir, > > > > We would like to address the following problems using the ALPS package. > > > > > > > > May I kindly request if you could inform us if these problems could be > done using this package? > > > > > > > > Problem 1 > > > > I consider a bcc phase with 3.64 A as lattice parameter. We assume A, B > or C (could be Ni,Ti and Nb) can either occupy (0,0,0) position. > > > > I also assume X(A)=0.40 X(B)=0.40 X(C)=0.20 as composition variables > > > > Now, I consider a 40 atom cell which can mimic the most random alloy > with this composition. > > > > Can I use your code to get the most random alloy for A, B and C. That is > to say, getting the structure of this alloy with a 40 atom cell satisfying > the > > > > compositions using MC simulations at T=298.15 K > > > > Can we add any number of elements if we are to construct a disordered > alloy of say, 5 elements? Can it be done? > > > > > > Problem 2 > > > > > > I consider a rhombohedral phase with 15-16 A approx. as lattice > parameters. I have five different inequivalent positions which can either > be occupied by A or B (say Ni and Fe) > > > > I assume composition variables as X(A)=0.60 X(B)=0.40 > > > > Can in this case a 40 atom cell be used to generate the most random > structure using MC simulations at T=298.15 K > > > > Could you please suggest on these issues Sir and inform if ALPS could be > used for these cases. > > > > > > With regards > > > > Suddhasattwa Ghosh > > > >

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Comp-phys-alps-users December 2011