Closed lucamontana closed 8 years ago
lucamontana
commented
8 years ago I also used mpic++ wrapper, i can compile the code successfully
[b04:62292] * An error occurred in MPI_Init [b04:62292] * on communicator MPI_COMM_WORLD [b04:62292] *\ MPI_ERR_OTHER: known error not in list
Bests LUCA
SebWouters
commented
8 years ago Hi Luca,
You should use an MPI compiler:
CXX=mpiicpc CC=mpiiccor
CXX=mpicxx CC=mpiccin case you use openmpi or mpich2. Don't forget about using mpirun for running. The compilation and installation instructions can be found in README or the webpage.
Best wishes, Sebastian
lucamontana
commented
8 years ago I can now compile the code, however it fails at run time : make test :
Running tests... Test project /home/LUCA/wouters/caspt2/CheMPS2/bi_mpi Start 1: test1 1/14 Test #1: test1 ............................_Failed 0.04 sec Start 2: test2 2/14 Test #2: test2 ............................_Failed 0.04 sec Start 3: test3 3/14 Test #3: test3 ............................_Failed 0.04 sec Start 4: test4 4/14 Test #4: test4 ............................_Failed 0.04 sec Start 5: test5 5/14 Test #5: test5 ............................_Failed 0.04 sec Start 6: test6 6/14 Test #6: test6 ............................_Failed 0.06 sec Start 7: test7 7/14 Test #7: test7 ............................ Passed 0.11 sec Start 8: test8 8/14 Test #8: test8 ............................_Failed 0.06 sec Start 9: test9 9/14 Test #9: test9 ............................_Failed 0.03 sec Start 10: test10 10/14 Test #10: test10 ..........................._Failed 0.03 sec Start 11: test11 11/14 Test #11: test11 ..........................._Failed 0.04 sec Start 12: test12 12/14 Test #12: test12 ..........................._Failed 0.03 sec Start 13: test13 13/14 Test #13: test13 ..........................._Failed 0.06 sec Start 14: test14 14/14 Test #14: test14 ...........................***Failed 0.06 sec
7% tests passed, 13 tests failed out of 14
Total Test time (real) = 0.70 sec
The following tests FAILED: 1 - test1 (Failed) 2 - test2 (Failed) 3 - test3 (Failed) 4 - test4 (Failed) 5 - test5 (Failed) 6 - test6 (Failed) 8 - test8 (Failed) 9 - test9 (Failed) 10 - test10 (Failed) 11 - test11 (Failed) 12 - test12 (Failed) 13 - test13 (Failed) 14 - test14 (Failed) Errors while running CTest make: *\ [test] Error 8
LUCA
lucamontana
commented
8 years ago Furthermore, i get the old error again : ./test8: symbol lookup error: ./test8: undefined symbol: _ZN7CheMPS26CASSCFC1EPNS_11HamiltonianEPiS3_S3_S3_S3_Ss
LUCA
SebWouters
commented
8 years ago Hi Luca,
Can you copy / mail me the following file: build/Testing/Temporary/LastTest.log ?
Just running "make test" usually doesn't use mpirun, so it's better to execute the binary test files yourself, as indicated in the second part (using MPI) of https://github.com/sebwouters/chemps2#4-test-libchemps2.
Thanks! Sebastian
lucamontana
commented
8 years ago Dear Sebastian,
these are the errors of the sequential version of the code in the LastTest.log file :
1/14 Testing: test1 1/14 Test: test1 Command: "/home/LUCA/wouters/caspt2/CheMPS2/bi_mpi/tests/test1" Directory: /home/LUCA/wouters/caspt2/CheMPS2/bi_mpi/tests "test1" start time: Apr 29 10:04 CEST
The group was found to be d2h /home/LUCA/wouters/caspt2/CheMPS2/bi_mpi/tests/test1: symbol lookup error: /home/LUCA/wouters/caspt2/CheMPS2/bi_mpi/tests/test1: undefined symbol: _ZN7CheMPS217ConvergenceScheme15set_instructionEiididd
lucamontana
commented
8 years ago now parallel run with the test files :
/usr/bin/mpirun -np 4 ./test14 ./test14: symbol lookup error: ./test14: undefined symbol: _ZN7CheMPS26CASSCFC1EPNS_11HamiltonianEPiS3_S3_S3_S3_Ss ./test14: symbol lookup error: ./test14: undefined symbol: _ZN7CheMPS26CASSCFC1EPNS_11HamiltonianEPiS3_S3_S3_S3_Ss ./test14: symbol lookup error: ./test14: undefined symbol: _ZN7CheMPS26CASSCFC1EPNS_11HamiltonianEPiS3_S3_S3_S3_Ss ./test14: symbol lookup error: ./test14: undefined symbol: _ZN7CheMPS26CASSCFC1EPNS_11HamiltonianEPiS3_S3_S3_S3_Ss
/usr/bin/mpirun -np 4 ./test1 ./test1: symbol lookup error: ./test1: undefined symbol: _ZN7CheMPS217ConvergenceScheme15set_instructionEiididd ./test1: symbol lookup error: ./test1: undefined symbol: _ZN7CheMPS217ConvergenceScheme15set_instructionEiididd ./test1: symbol lookup error: ./test1: undefined symbol: _ZN7CheMPS217ConvergenceScheme15set_instructionEiididd ./test1: symbol lookup error: ./test1: undefined symbol: _ZN7CheMPS217ConvergenceScheme15set_instructionEiididd The group was found to be d2h The group was found to be d2h The group was found to be d2h The group was found to be d2h
/usr/bin/mpirun -np 4 ./test2 The group was found to be c2v ./test2: symbol lookup error: ./test2: undefined symbol: _ZN7CheMPS217ConvergenceScheme15set_instructionEiididd The group was found to be c2v The group was found to be c2v The group was found to be c2v ./test2: symbol lookup error: ./test2: undefined symbol: _ZN7CheMPS217ConvergenceScheme15set_instructionEiididd ./test2: symbol lookup error: ./test2: undefined symbol: _ZN7CheMPS217ConvergenceScheme15set_instructionEiididd
etc...
LUCA
SebWouters
commented
8 years ago Hi Luca,
I have the feeling that you're mixing versions of chemps2. The ConvergenceScheme::set_instruction( int, int, double, int, double, double ) is available in the latest version ( https://github.com/SebWouters/CheMPS2/blob/master/CheMPS2/include/chemps2/ConvergenceScheme.h#L63 ) and works fine on my system.
Can you throw out everything from your system regarding chemps2, also in /usr/..., and pull in the current head from the master branch, and reinstall following the instructions in README.md?
Sebastian
lucamontana
commented
8 years ago Dear Sebastian,
I switched to another cluster, and for now chemps2 works with openmp. From whatever reason i can not get mpi worked. I will further try.
When running calculation, i obtain this line : "No file /tmp/CheMPS2_eri_temp.h5 found" and chemps2 crashes.
and how can i get ride of "2-RDM, 3-RDM, and Correlations calculation" ? Even if print_corre = FLASE is set, the code calculates correlations !
Best wishes LUCA
SebWouters
commented
8 years ago Hi Luca,
It seems very very strange that you get the error
undefined symbol: _ZN7CheMPS217ConvergenceScheme15set_instructionEiididdwith MPI. I can only think of two reasons: you're mixing up versions of chemps2; or you're mixing compilers / compiler versions. Is the mpirun you use from the same vendor, and the same version as the mpic++ compiler? I'll add @wpoely86 to the conversation because he might have a much better idea of what's going on.
Can you give me the full output (beginning to end) for when chemps2 crashes with the line "No file /tmp/CheMPS2_eri_temp.h5 found"? Normally it just means that you're not using disk to rotate the ERI in CASSCF / CASPT2 calculations. For less than 100 orbitals per irrep, you're not going to use disk. chemps2 will try to delete the file anyway, even if it's not created, but that doesn't mean the program will crash. Perhaps you've just reached the end of the calculation. What is the binary return code (0 (correct) or another number (incorrect execution))?
So, the 2-RDM and the correlations are much much cheaper than a single DMRG sweep. It doesn't matter if it's calculated even when you don't use it (for example when all orbitals are in the active space). You can avoid calculating the 3-RDM when you switch CASPT2_CALC to FALSE.
Seb
lucamontana
commented
8 years ago Dear Sebastian,
Yes, I think the problem with MPI is on my side. I will take care of it. For now chemps2 works with openmp. However, it seems that CASPT2 only works for the ground state, right ?
Correlations::FillSite : Warning : Eigenvalue RDM orbitals (1,3) = -2.64698e-23 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (1,3) = -2.64698e-23 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (2,3) = -6.61744e-24 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (2,3) = -6.61744e-24 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (30,31) = -7.75482e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (30,31) = -7.75482e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (30,32) = -2.06795e-25 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (30,32) = -2.06795e-25 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (31,32) = -6.20385e-25 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (31,32) = -6.20385e-25 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (31,34) = -2.58494e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (31,34) = -2.58494e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (32,34) = -1.55096e-25 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (32,34) = -1.55096e-25 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (33,34) = -4.77103e-27 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (33,34) = -4.77103e-27 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (31,35) = -4.36209e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (31,35) = -4.36209e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (33,35) = -1.29247e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (33,35) = -1.29247e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (31,36) = -2.26182e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (31,36) = -2.26182e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (32,37) = -1.96455e-24 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (32,37) = -1.96455e-24 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (33,37) = -6.46235e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (33,37) = -6.46235e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (34,37) = -1.29247e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (34,37) = -1.29247e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (35,37) = -2.58494e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (35,37) = -2.58494e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (36,37) = -1.55096e-25 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (36,37) = -1.55096e-25 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (31,38) = -3.41293e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (31,38) = -3.41293e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (32,38) = -2.06795e-25 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (32,38) = -2.06795e-25 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (34,38) = -3.55429e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (34,38) = -3.55429e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (35,38) = -5.65209e-27 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (35,38) = -5.65209e-27 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (37,38) = -6.46235e-27 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (37,38) = -6.46235e-27 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (31,39) = -1.76705e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (31,39) = -1.76705e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (33,39) = -6.46235e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (33,39) = -6.46235e-26 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (37,39) = -6.46235e-27 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (37,39) = -6.46235e-27 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (38,39) = -8.07794e-28 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (38,39) = -8.07794e-28 terminate called after throwing an instance of 'std::bad_alloc' what(): std::bad_alloc [fe1:12096] * Process received signal * [fe1:12096] Signal: Aborted (6) [fe1:12096] Signal code: (-6) [fe1:12096] [ 0] /lib64/libpthread.so.0(+0xf500) [0x2aaaacc70500] [fe1:12096] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x2aaaaceb08a5] [fe1:12096] [ 2] /lib64/libc.so.6(abort+0x175) [0x2aaaaceb2085] [fe1:12096] [ 3] /usr/lib64/libstdc++.so.6(_ZN9gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x2aaaac802a5d] [fe1:12096] [ 4] /usr/lib64/libstdc++.so.6(+0xbcbe6) [0x2aaaac800be6] [fe1:12096] [ 5] /usr/lib64/libstdc++.so.6(+0xbcc13) [0x2aaaac800c13] [fe1:12096] [ 6] /usr/lib64/libstdc++.so.6(+0xbcd0e) [0x2aaaac800d0e] [fe1:12096] [ 7] /usr/lib64/libstdc++.so.6(_Znwm+0x7d) [0x2aaaac8010fd] [fe1:12096] [ 8] /usr/lib64/libstdc++.so.6(_Znam+0x9) [0x2aaaac8011b9] [fe1:12096] [ 9] /upb/departments/pc2/users/v/vn05/wouters/CheMPS2/bi/CheMPS2/libchemps2.so.2(_ZN7CheMPS26CASSCF6caspt2EiiiPNS_17ConvergenceSchemeEiPNS_14DMRGSCFoptionsEddbb+0x632) [0x2aaaaae68fc2] [fe1:12096] [10] /upb/departments/pc2/users/v/vn05/wouters/CheMPS2/bi/CheMPS2/chemps2(main+0x59d7) [0x409c27] [fe1:12096] [11] /lib64/libc.so.6(libc_start_main+0xfd) [0x2aaaace9ccdd] [fe1:12096] [12] /upb/departments/pc2/users/v/vn05/wouters/CheMPS2/bi/CheMPS2/chemps2() [0x404189] [fe1:12096] * End of error message *
This is my input file :
FCIDUMP=FCIDUMP
GROUP=3
IRREP=0
SWEEP_STATES=20
SWEEP_ENERGY_CONV=1e-7
SWEEP_MAX_SWEEPS=2
SWEEP_NOISE_PREFAC=0.05
SWEEP_DVDSON_RTOL=1e-4
EXCITATION=0
NOCC=0,0
NACT=29,11
NVIR=0,0
SCF_STATE_AVG=TRUE
CASPT2_CALC=TRUE
CASPT2_CHECKPT=TRUE
PRINT_CORR=FALSE
TMP_FOLDER=/upb/departments/pc2/scratch/vn05/wouters/cas/c2h3/tmpand this is the output of the last iteration :
Energy at sites (35, 36) is -77.4531024102981 Stats: nIt(DAVIDSON) = 4 Energy at sites (36, 37) is -77.4531348582712 Stats: nIt(DAVIDSON) = 1 Energy at sites (37, 38) is -77.4531348582693
* Information on right sweep 1 of instruction 0: * Elapsed wall time = 2.285757 seconds * |--> S.join = 0.014872 seconds * |--> S.solve = 0.625718 seconds * |--> S.split = 0.0237 seconds * |--> Tensor update = 1.620948 seconds * |--> create = 0.425344 seconds * |--> destroy = 0.08153 seconds * |--> disk write = 0.579161 seconds * |--> disk read = 0.420779 seconds * |--> calc = 0.11386 seconds * Disk write bandwidth = 49.7250028034222 MB/s * Disk read bandwidth = 62.5416742388076 MB/s * Minimum energy = -77.4531348582712 * Maximum discarded weight = 1.70609439713509e-05 * Energy difference with respect to previous leftright sweep = 0.507099845222768
* Information on completed instruction 0: * The reduced virtual dimension DSU(2) = 20 * Minimum energy encountered during all instructions = -77.4531348582712 * Minimum energy encountered during the last sweep = -77.4531348582712 *\ Maximum discarded weight during the last sweep = 1.70609439713509e-05
* 2-RDM and Correlations calculation *
N(N-1) = 110 Double trace of DMRG 2-RDM = 109.999999999999 Econst + 0.5 * trace(2DM-A * Ham) = -77.4531348582687 NOON of irrep Ap = [ 1.9993557649689 , 1.99703321465363 , 1.99525271767775 , 1.99183137821339 , 1.00181918567207 , 0.00505148395174402 , 0.0035637618059641 , 0.0021875123928702 , 0.00150994907252683 , 0.000606691807694295 , 0.000411276721574179 , 0.000309472399222179 , 0.000280880855360695 , 0.000245835076006868 , 0.000154466133149904 , 0.000135727298585061 , 0.000118522755217445 , 9.66029409204391e-05 , 7.66890634010787e-05 , 6.38976553986372e-05 , 5.01803864191498e-05 , 4.38990939040391e-05 , 3.1677045910415e-05 , 2.10539386303669e-05 , 1.99088840134989e-05 , 1.59448550070449e-05 , 1.45319199596579e-05 , 8.69211621386744e-06 , 8.07472555287658e-06 ]. NOON of irrep App = [ 1.92908168711563 , 0.0674270308392439 , 0.00212188775321251 , 0.000760093635223308 , 0.000146997242682356 , 9.01835621886833e-05 , 4.59982596650843e-05 , 4.51689286125333e-06 , 1.42996702404048e-06 , 8.66307845217559e-07 , 3.14343391014202e-07 ]. Single-orbital entropies (Hamiltonian index order is used!) = [ 0.0171945241076736 , 0.0448630819905779 , 0.0291466928634501 , 0.0276103303866066 , 0.731328567206489 , 0.00537001681803045 , 0.00166885976225259 , 0.000608840263063063 , 0.00328023984206363 , 0.0016664841106636 , 0.00474879541013708 , 0.0108185920842164 , 0.00243579847040103 , 0.00625999016151197 , 0.00924881903563664 , 0.00829267552181627 , 0.00525571636568069 , 0.00604197192863132 , 0.00401595749937903 , 0.00116074787779682 , 0.00528943965036267 , 0.0030764903864209 , 0.012762022311258 , 0.00326530646298177 , 0.0041763728328447 , 0.0131982343935443 , 0.0113190822577844 , 0.00580202752409466 , 0.0055734168191716 , 0.2243995061317 , 0.0803052927960965 , 0.0162900946988536 , 0.176343649765434 , 0.00531038919981913 , 0.00499423783063615 , 0.0123151989435014 , 0.031018287046627 , 0.030377528767817 , 0.0079046319429454 , 0.00408463035359525 ]. Idistance(0) = 0.661226454123631 Idistance(1) = 5.29868460711525 Idistance(2) = 95.5899860448916
* Timing information 2-RDM and Correlations *
* Elapsed wall time = 4.492187 seconds * |--> MPS gauge change = 0.010529 seconds * |--> Diagram calc = 0.882418 seconds * |--> Tensor update = 3.52116 seconds * |--> create = 1.026891 seconds * |--> destroy = 0.212641000000001 seconds * |--> disk write = 1.128952 seconds * |--> disk read = 0.903707 seconds * |--> calc = 0.248361999999995 seconds * Disk write bandwidth = 51.7881531821797 MB/s *\ Disk read bandwidth = 64.6961228709395 MB/s
Info on DMRG::operators rm call to system: 0 DMRGSCF::construct_gradient : Norm of the gradient = 0 DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 1 Davidson iterations. DMRGSCF::augmentedHessianNR : Norm of the update = 0 No file /upb/departments/pc2/scratch/vn05/wouters/cas/c2h3/tmp/CheMPS2_eri_temp.h5 found.
The code does n't calculate CASPT2, if even CASPT2_CALC is set TRUE ! Best wishes LUCA
lucamontana
commented
8 years ago Dear Sebastian,
here the output of a calculation on water monomer :
Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 9 , 11 ). DMRG::solve_fock : Accuracy = 3.33066907387547e-15 DMRG::solve_fock : Accuracy = 2.22044604925031e-16 CheMPS2::DMRG::Symm4RDM( 11 , 12 ) : Elapsed wall time = 1.890849 seconds. Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 12 , 13 ). Info on DMRG::operators rm call to system: 0 CASPT2 : Deviation from pseudocanonical = 0.175321434599689
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM . No file /upb/departments/pc2/scratch/vn05/wouters/cas/c2h3/tmp/CheMPS2_eri_temp.h5 found. CASPT2 : Deviation from pseudocanonical = 8.18027023415018e-15 CASPT2 : Old size V_SD space = 0 CASPT2 : New size V_SD space = 0 CASPT2 : Minimum(diagonal) = 2.31780131217193e-310 CASPT2 : Number of iterations = 2 CASPT2 : Residual norm = 0 CASPT2 : Reference weight = 1 CASPT2 : E2 [DIAGONAL] = -0 CASPT2 : E2 [NON-VARIATIONAL] = -0 CASPT2 : E2 [VARIATIONAL] = 0 E_CASSCF + E_CASPT2 = E_0 + E_1 + E_2 = -75.371766994084 No file CheMPS2_DIIS.h5 found.
It seems that the program calculates no caspt2 correction for excited states !
Bests LUCA
lucamontana
commented
8 years ago I further add that the code runs smoothly as long as CASPT2_CALC = FALSE. When setting it to TRUE, i get a bad allocation error :
"Correlations::FillSite : Warning : Eigenvalue RDM orbitals (38,39) = -4.84676e-27 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (38,39) = -4.84676e-27 terminate called after throwing an instance of 'std::bad_alloc' what(): std::bad_alloc [fe1:08222] * Process received signal * [fe1:08222] Signal: Aborted (6) [fe1:08222] Signal code: (-6) "
LUCA
wpoely86
commented
8 years ago @lucamontana can you run
cd <chemps dir>
git log -n 1
mkdir mybuild
cd mybuild
CC=mpicc CXX=icpc cmake .. -DMKL=ON -DWITH_MPI=ON
make VERBOSE=1
ldd tests/test1What kind of system are you running this on?
lucamontana
commented
8 years ago [ 1%] Building CXX object CheMPS2/CMakeFiles/chemps2-base.dir/CASPT2.cpp.o [ 2%] Building CXX object CheMPS2/CMakeFiles/chemps2-base.dir/CASSCF.cpp.o In file included from /upb/departments/pc2/users/vn05/wouters/CheMPS2/CheMPS2/CASSCF.cpp(31): /upb/departments/pc2/users/vn05/wouters/CheMPS2/CheMPS2/include/chemps2/MPIchemps2.h(27): catastrophic error: cannot open source file "mpi.h"
^compilation aborted for /upb/departments/pc2/users/v/vn05/wouters/CheMPS2/CheMPS2/CASSCF.cpp (code 4) make[2]: *\ [CheMPS2/CMakeFiles/chemps2-base.dir/CASSCF.cpp.o] Error 4
my system is :
Linux fe1 2.6.32-358.0.1.el6.x86_64 #1 SMP Wed Feb 27 06:06:45 UTC 2013 x86_64 x86_64 x86_64 GNU/Linux
wpoely86
commented
8 years ago It doesn't show the compile itself? Try with make V=1
SebWouters
commented
8 years ago Hi Luca,
This reply is in response to your calculation:
FCIDUMP=FCIDUMP
GROUP=3
IRREP=0
SWEEP_STATES=20
SWEEP_ENERGY_CONV=1e-7
SWEEP_MAX_SWEEPS=2
SWEEP_NOISE_PREFAC=0.05
SWEEP_DVDSON_RTOL=1e-4
EXCITATION=0
NOCC=0,0
NACT=29,11
NVIR=0,0
SCF_STATE_AVG=TRUE
CASPT2_CALC=TRUE
CASPT2_CHECKPT=TRUE
PRINT_CORR=FALSE
TMP_FOLDER=/upb/departments/pc2/scratch/vn05/wouters/cas/c2h3/tmpFirst of all, you have no core or virtual orbitals. All your orbitals are active. So why would you want to calculate the CASPT2 energy? It doesn't make sense.
My second remark, is that 40 active space orbitals is a bit much to want to calculate the CASPT2 energy. I guess 24 to 30, depending on the amount of point group symmetry, is about the maximum. The reason chemps2 crashes is because it needs to make two arrays of size NORB^6 * 64 bit doubles * 0.125 byte per bit * 1e-9 GB per byte with NORB = 40. These are arrays of size 32.8 GB each...
Seb
SebWouters
commented
8 years ago Hi Luca,
This reply is in response to your calculation on the water monomer. I guess that you also take a full active space calculation, i.e. NOCC = 0,0,0,0 and NVIR = 0,0,0,0? That's why you see a zero CASPT2 second order energy. The calculation executes just fine otherwise.
There is no dynamic correlation energy on top of a full active space calculation. I guess you should try to read the publications on CASPT2 again, in order to understand the method better:
http://pubs.acs.org/doi/abs/10.1021/j100377a012 http://scitation.aip.org/content/aip/journal/jcp/96/2/10.1063/1.462209
Seb
SebWouters
commented
8 years ago @lucamontana
You should not see the error
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMManymore. And when the CASPT2 first order wavefunction has a vector size of zero, it just returns a CASPT2 energy of zero now, instead of calculating the active space 4-RDM to not use it afterwards.
Am I correct to assume that the MPI compilation is now the only remaining issue?
Seb
lucamontana
commented
8 years ago Dear Sebastian,
It is a little bit confusing for me. For state-specific dmrg i always took an active space (consisting of occupied AND virtual orbitals) specified by FCIDUMP. That means that core electrons were already excluded by my set up in molpro input file. And i thought , i can calculate the dynamical correlation upon the active space, as specified in the FCIDUMP file.
Now you have introduced in the version 1.7, three new variables, namely NOCC=1,0,1,1 NACT=2,0,1,0 NVIR=4,0,2,1 in case of water monomer, so that means i have to further divide the full active space in which core electron were excluded in my molpro input file, into 3 subspaces. But why ? I wanna have CASPT2 correction for the full space, regardless of the fact that it consumes huge memory. I don't get why CASPT2 correction is there zero ???
I still see this error :
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
For this input file :
FCIDUMP=H2O.631G.FCIDUMP
GROUP=5
IRREP=0
SWEEP_STATES=20
SWEEP_ENERGY_CONV=1e-7
SWEEP_MAX_SWEEPS=2
SWEEP_NOISE_PREFAC=0.05
SWEEP_DVDSON_RTOL=1e-4
EXCITATION=5
NOCC=2,0,1,1
NACT=2,0,1,0
NVIR=3,0,2,1
SCF_STATE_AVG=FALSE
CASPT2_CALC=TRUE
CASPT2_CHECKPT=TRUE
PRINT_CORR=FALSE
TMP_FOLDER=/upb/departments/pc2/scratch/vn05/wouters/cas/h20/tmp
and this warning for water monomer : Correlations::FillSite : Warning : Eigenvalue RDM orbitals (0,2) = -1.73472e-18 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (1,2) = -8.32667e-17 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (0,1) = -5.27123e-17 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (0,1) = -4.33681e-19 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (0,1) = -4.33681e-19 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (0,1) = -3.84891e-19 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (0,2) = -8.32667e-17 Correlations::FillSite : Warning : Eigenvalue RDM orbitals (1,2) = -2.08167e-17
The issue with mpi still persists, i am trying to solve it.
For now i have no access to the publications, i will have a close look on them.
Bests LUCA
SebWouters
commented
8 years ago @lucamontana
If you want to excite certain core electrons of your molecule, they should be part of the FCIDUMP file. Else chemps2 doesn't know about any energies associated with these excitations.
And once they are part of the FCIDUMP file, you need to tell chemps2 that they are CORE orbitals, which you do with the NOCC parameter.
So say you perform C2H4 in the cc-pVDZ basis set. The full orbital space is 48 orbitals. You most likely want to keep the two 1s orbitals of the C atoms frozen (lowest Ag and B1u orbitals). So you create a FCIDUMP file with the remaining 46 orbitals. For each of the irreps, you now need to specify how many orbitals will be doubly occupied (core), active, or virtual in the CASSCF or DMRGSCF iterations. You can do that with NOCC, NACT and NVIR, respectively.
So that implies that you don't create a FCIDUMP file for the active space which you would treat with FCI in molpro, but for all orbitals which can rotate in the CASSCF calculations.
SebWouters
commented
8 years ago @lucamontana
For your input file above, with 3 orbitals in the active space, I don't have any MKL errors. Can you paste your full output here?
You can ignore the
Correlations::FillSite : Warningwarnings.
Best wishes, Sebastian
lucamontana
commented
8 years ago ok, i got it, i thought it can calculate upon a given active space automatically the caspt2 correction, as it is the case in ORCA code for nevpt2.
lucamontana
commented
8 years ago here the output for 3 orbitals in active space :
Stats: nIt(DAVIDSON) = 1
Energy at sites (0, 1) is -75.2250977393544
* Information on right sweep 0 of instruction 0: * Elapsed wall time = 0.000274 seconds * |--> S.join = 1.2e-05 seconds * |--> S.solve = 7.5e-05 seconds * |--> S.split = 0.000113 seconds * |--> Tensor update = 6.2e-05 seconds * |--> create = 2.7e-05 seconds * |--> destroy = 5e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 2.9e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -75.2250977393544 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 75.2250977393544
Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -75.2250977393544
* Information on left sweep 1 of instruction 0: * Elapsed wall time = 0.000263 seconds * |--> S.join = 1.4e-05 seconds * |--> S.solve = 8.9e-05 seconds * |--> S.split = 9.1e-05 seconds * |--> Tensor update = 5.8e-05 seconds * |--> create = 2.6e-05 seconds * |--> destroy = 6e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 2.6e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -75.2250977393544 *\ Maximum discarded weight = 0
Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -75.2250977393544
* Information on right sweep 1 of instruction 0: * Elapsed wall time = 0.000278 seconds * |--> S.join = 1.1e-05 seconds * |--> S.solve = 6.5e-05 seconds * |--> S.split = 0.000126 seconds * |--> Tensor update = 6.2e-05 seconds * |--> create = 2.8e-05 seconds * |--> destroy = 5e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 2.7e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -75.2250977393544 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 0
* Information on completed instruction 0: * The reduced virtual dimension DSU(2) = 20 * Minimum energy encountered during all instructions = -75.2250977393544 * Minimum energy encountered during the last sweep = -75.2250977393544 *\ Maximum discarded weight during the last sweep = 0
Stats: nIt(DAVIDSON) = 4 Energy at sites (1, 2) is -74.9188767794679
* Information on left sweep 0 of instruction 0: * Elapsed wall time = 0.000474 seconds * |--> S.join = 1.1e-05 seconds * |--> S.solve = 0.000317 seconds * |--> S.split = 5e-05 seconds * |--> Tensor update = 8.4e-05 seconds * |--> create = 4.3e-05 seconds * |--> destroy = 9e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 3.1e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -74.9188767794679 * Maximum discarded weight = 0 * The overlap < 1 | 0 > = 1.11672823766007e-17
Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -74.9188767794679
* Information on right sweep 0 of instruction 0: * Elapsed wall time = 0.000459 seconds * |--> S.join = 1.8e-05 seconds * |--> S.solve = 0.000237 seconds * |--> S.split = 5.4e-05 seconds * |--> Tensor update = 0.00014 seconds * |--> create = 9.5e-05 seconds * |--> destroy = 7e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 3.7e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -74.9188767794679 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 74.9188767794679 *\ The overlap < 1 | 0 > = 6.93889390390723e-18
Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -74.9188767794679
* Information on left sweep 1 of instruction 0: * Elapsed wall time = 0.000356 seconds * |--> S.join = 1.2e-05 seconds * |--> S.solve = 0.00023 seconds * |--> S.split = 3.3e-05 seconds * |--> Tensor update = 7.3e-05 seconds * |--> create = 2.6e-05 seconds * |--> destroy = 7e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 4e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -74.9188767794679 * Maximum discarded weight = 0 * The overlap < 1 | 0 > = 7.15573433840433e-18
Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -74.9188767794679
* Information on right sweep 1 of instruction 0: * Elapsed wall time = 0.000331 seconds * |--> S.join = 2.4e-05 seconds * |--> S.solve = 0.000129 seconds * |--> S.split = 9.9e-05 seconds * |--> Tensor update = 6.9e-05 seconds * |--> create = 2.2e-05 seconds * |--> destroy = 1.1e-05 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 3.5e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -74.9188767794679 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 0 *\ The overlap < 1 | 0 > = 3.46944695195361e-18
* Information on completed instruction 0: * The reduced virtual dimension DSU(2) = 20 * Minimum energy encountered during all instructions = -74.9188767794679 * Minimum energy encountered during the last sweep = -74.9188767794679 *\ Maximum discarded weight during the last sweep = 0
* 2-RDM and Correlations calculation *
N(N-1) = 12 Double trace of DMRG 2-RDM = 12 Econst + 0.5 * trace(2DM-A * Ham) = -74.9188767794679 NOON of irrep A1 = [ 1.98061973292017 , 0.0205420006120953 ]. NOON of irrep B1 = [ 1.99883826646773 ]. Single-orbital entropies (Hamiltonian index order is used!) = [ 0.16345095772958 , 0.166228012077533 , 0.00490872999986891 ]. Idistance(0) = 0.334587699806994 Idistance(1) = 0.33671937545891 Idistance(2) = 0.340982726762743
* Timing information 2-RDM and Correlations *
* Elapsed wall time = 0.026314 seconds * |--> MPS gauge change = 0.000286 seconds * |--> Diagram calc = 0.000302 seconds * |--> Tensor update = 0.025669 seconds * |--> create = 0.000215 seconds * |--> destroy = 0.000117 seconds * |--> disk write = 0.01671 seconds * |--> disk read = 0.008237 seconds * |--> calc = 0.00037 seconds * Disk write bandwidth = 0.0397221618323609 MB/s *\ Disk read bandwidth = 0.0805824115841629 MB/s
Info on DMRG::operators rm call to system: 0
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM . DMRGSCF::construct_gradient : Norm of the gradient = 1.73032024646303e-06 DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 13 Davidson iterations. DMRGSCF::augmentedHessianNR : Norm of the update = 0.00012744108854692
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry Copyright (C) 2013-2016 Sebastian Wouters
This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
Stats: nIt(DAVIDSON) = 4 Energy at sites (1, 2) is -75.2252786690205
* Information on left sweep 0 of instruction 0: * Elapsed wall time = 0.000449 seconds * |--> S.join = 9.6e-05 seconds * |--> S.solve = 0.000198 seconds * |--> S.split = 7.7e-05 seconds * |--> Tensor update = 6.5e-05 seconds * |--> create = 2.5e-05 seconds * |--> destroy = 8e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 3.1e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -75.2252786690205 *\ Maximum discarded weight = 0
Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -75.2252786690205
* Information on right sweep 0 of instruction 0: * Elapsed wall time = 0.000258 seconds * |--> S.join = 1.2e-05 seconds * |--> S.solve = 8.3e-05 seconds * |--> S.split = 8.6e-05 seconds * |--> Tensor update = 6.5e-05 seconds * |--> create = 2.9e-05 seconds * |--> destroy = 6e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 2.8e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -75.2252786690205 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 75.2252786690205
Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -75.2252786690205
* Information on left sweep 1 of instruction 0: * Elapsed wall time = 0.000254 seconds * |--> S.join = 1.3e-05 seconds * |--> S.solve = 8.8e-05 seconds * |--> S.split = 7.6e-05 seconds * |--> Tensor update = 6.7e-05 seconds * |--> create = 2.8e-05 seconds * |--> destroy = 6e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 3.1e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -75.2252786690205 *\ Maximum discarded weight = 0
Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -75.2252786690205
* Information on right sweep 1 of instruction 0: * Elapsed wall time = 0.000256 seconds * |--> S.join = 1.2e-05 seconds * |--> S.solve = 6.3e-05 seconds * |--> S.split = 0.000109 seconds * |--> Tensor update = 6.1e-05 seconds * |--> create = 2.7e-05 seconds * |--> destroy = 6e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 2.8e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -75.2252786690205 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 0
* Information on completed instruction 0: * The reduced virtual dimension DSU(2) = 20 * Minimum energy encountered during all instructions = -75.2252786690205 * Minimum energy encountered during the last sweep = -75.2252786690205 *\ Maximum discarded weight during the last sweep = 0
Stats: nIt(DAVIDSON) = 4 Energy at sites (1, 2) is -74.9188767794726
* Information on left sweep 0 of instruction 0: * Elapsed wall time = 0.000528 seconds * |--> S.join = 1.2e-05 seconds * |--> S.solve = 0.000327 seconds * |--> S.split = 4.1e-05 seconds * |--> Tensor update = 0.000139 seconds * |--> create = 9.5e-05 seconds * |--> destroy = 1.1e-05 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 3.2e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -74.9188767794726 * Maximum discarded weight = 0 * The overlap < 1 | 0 > = -1.32489505477729e-16
Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -74.9188767794726
* Information on right sweep 0 of instruction 0: * Elapsed wall time = 0.000347 seconds * |--> S.join = 1.5e-05 seconds * |--> S.solve = 0.000158 seconds * |--> S.split = 4.5e-05 seconds * |--> Tensor update = 7.1e-05 seconds * |--> create = 2.3e-05 seconds * |--> destroy = 6e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 4.1e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -74.9188767794726 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 74.9188767794726 *\ The overlap < 1 | 0 > = -1.35308431126191e-16
Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -74.9188767794726
* Information on left sweep 1 of instruction 0: * Elapsed wall time = 0.000335 seconds * |--> S.join = 1e-05 seconds * |--> S.solve = 9e-05 seconds * |--> S.split = 0.000156 seconds * |--> Tensor update = 6.9e-05 seconds * |--> create = 2.5e-05 seconds * |--> destroy = 6e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 3.7e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -74.9188767794726 * Maximum discarded weight = 0 * The overlap < 1 | 0 > = -1.36826314167671e-16
Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -74.9188767794726
* Information on right sweep 1 of instruction 0: * Elapsed wall time = 0.000345 seconds * |--> S.join = 1.4e-05 seconds * |--> S.solve = 8.9e-05 seconds * |--> S.split = 0.0001 seconds * |--> Tensor update = 0.000132 seconds * |--> create = 3.7e-05 seconds * |--> destroy = 6.3e-05 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 3.2e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -74.9188767794726 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 0 *\ The overlap < 1 | 0 > = -1.38777878078145e-16
* Information on completed instruction 0: * The reduced virtual dimension DSU(2) = 20 * Minimum energy encountered during all instructions = -74.9188767794726 * Minimum energy encountered during the last sweep = -74.9188767794726 *\ Maximum discarded weight during the last sweep = 0
* 2-RDM and Correlations calculation *
N(N-1) = 12 Double trace of DMRG 2-RDM = 12 Econst + 0.5 * trace(2DM-A * Ham) = -74.9188767794726 NOON of irrep A1 = [ 1.98061969180533 , 0.02054125295896 ]. NOON of irrep B1 = [ 1.99883905523571 ]. Single-orbital entropies (Hamiltonian index order is used!) = [ 0.163451262558745 , 0.166226444328813 , 0.00490579154420216 ]. Idistance(0) = 0.334583498431768 Idistance(1) = 0.336714108205903 Idistance(2) = 0.340975327754173
* Timing information 2-RDM and Correlations *
* Elapsed wall time = 0.026499 seconds * |--> MPS gauge change = 0.000257 seconds * |--> Diagram calc = 0.000355 seconds * |--> Tensor update = 0.025829 seconds * |--> create = 0.000366 seconds * |--> destroy = 4.9e-05 seconds * |--> disk write = 0.016807 seconds * |--> disk read = 0.008222 seconds * |--> calc = 0.000373 seconds * Disk write bandwidth = 0.0394929091580145 MB/s *\ Disk read bandwidth = 0.0807294240110375 MB/s
Info on DMRG::operators rm call to system: 0
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM . DMRGSCF::construct_gradient : Norm of the gradient = 1.40916868734349e-06 DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 13 Davidson iterations. DMRGSCF::augmentedHessianNR : Norm of the update = 0.000103791708250982
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry Copyright (C) 2013-2016 Sebastian Wouters
This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
Stats: nIt(DAVIDSON) = 4 Energy at sites (1, 2) is -75.2251313147855
* Information on left sweep 0 of instruction 0: * Elapsed wall time = 0.000401 seconds * |--> S.join = 2e-05 seconds * |--> S.solve = 0.000207 seconds * |--> S.split = 8.3e-05 seconds * |--> Tensor update = 8e-05 seconds * |--> create = 4.2e-05 seconds * |--> destroy = 8e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 2.9e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -75.2251313147855 *\ Maximum discarded weight = 0
Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -75.2251313147855
* Information on right sweep 0 of instruction 0: * Elapsed wall time = 0.000295 seconds * |--> S.join = 1.1e-05 seconds * |--> S.solve = 0.000132 seconds * |--> S.split = 7.6e-05 seconds * |--> Tensor update = 6.4e-05 seconds * |--> create = 2.6e-05 seconds * |--> destroy = 5e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 3.1e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -75.2251313147855 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 75.2251313147855
Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -75.2251313147855
* Information on left sweep 1 of instruction 0: * Elapsed wall time = 0.000253 seconds * |--> S.join = 1.4e-05 seconds * |--> S.solve = 7.2e-05 seconds * |--> S.split = 7.5e-05 seconds * |--> Tensor update = 8.2e-05 seconds * |--> create = 4.4e-05 seconds * |--> destroy = 1e-05 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 2.8e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -75.2251313147855 *\ Maximum discarded weight = 0
Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -75.2251313147855
* Information on right sweep 1 of instruction 0: * Elapsed wall time = 0.000317 seconds * |--> S.join = 0.000115 seconds * |--> S.solve = 8.9e-05 seconds * |--> S.split = 4.8e-05 seconds * |--> Tensor update = 5.6e-05 seconds * |--> create = 2.4e-05 seconds * |--> destroy = 5e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 2.7e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -75.2251313147855 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 0
* Information on completed instruction 0: * The reduced virtual dimension DSU(2) = 20 * Minimum energy encountered during all instructions = -75.2251313147855 * Minimum energy encountered during the last sweep = -75.2251313147855 *\ Maximum discarded weight during the last sweep = 0
Stats: nIt(DAVIDSON) = 4 Energy at sites (1, 2) is -74.9188767794756
* Information on left sweep 0 of instruction 0: * Elapsed wall time = 0.000493 seconds * |--> S.join = 1.2e-05 seconds * |--> S.solve = 0.000313 seconds * |--> S.split = 4.4e-05 seconds * |--> Tensor update = 0.000115 seconds * |--> create = 2.6e-05 seconds * |--> destroy = 6e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 8.2e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -74.9188767794756 * Maximum discarded weight = 0 * The overlap < 1 | 0 > = -6.71121144768527e-17
Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -74.9188767794756
* Information on right sweep 0 of instruction 0: * Elapsed wall time = 0.00051 seconds * |--> S.join = 1.7e-05 seconds * |--> S.solve = 0.000253 seconds * |--> S.split = 0.00011 seconds * |--> Tensor update = 7.5e-05 seconds * |--> create = 2.2e-05 seconds * |--> destroy = 1.2e-05 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 3.9e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -74.9188767794756 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 74.9188767794756 *\ The overlap < 1 | 0 > = -6.59194920871187e-17
Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -74.9188767794756
* Information on left sweep 1 of instruction 0: * Elapsed wall time = 0.00028 seconds * |--> S.join = 1.4e-05 seconds * |--> S.solve = 8.1e-05 seconds * |--> S.split = 0.00011 seconds * |--> Tensor update = 6.4e-05 seconds * |--> create = 2.4e-05 seconds * |--> destroy = 4e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 3.5e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -74.9188767794756 * Maximum discarded weight = 0 * The overlap < 1 | 0 > = -7.00394603425636e-17
Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -74.9188767794756
* Information on right sweep 1 of instruction 0: * Elapsed wall time = 0.000284 seconds * |--> S.join = 1.3e-05 seconds * |--> S.solve = 8.7e-05 seconds * |--> S.split = 0.000104 seconds * |--> Tensor update = 7e-05 seconds * |--> create = 3.1e-05 seconds * |--> destroy = 7e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 3.1e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -74.9188767794756 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 0 *\ The overlap < 1 | 0 > = -6.93889390390723e-17
* Information on completed instruction 0: * The reduced virtual dimension DSU(2) = 20 * Minimum energy encountered during all instructions = -74.9188767794756 * Minimum energy encountered during the last sweep = -74.9188767794756 *\ Maximum discarded weight during the last sweep = 0
* 2-RDM and Correlations calculation *
N(N-1) = 12 Double trace of DMRG 2-RDM = 12 Econst + 0.5 * trace(2DM-A * Ham) = -74.9188767794756 NOON of irrep A1 = [ 1.98061972529887 , 0.0205418617449293 ]. NOON of irrep B1 = [ 1.9988384129562 ]. Single-orbital entropies (Hamiltonian index order is used!) = [ 0.163451014287553 , 0.166227720865694 , 0.00490818429579724 ]. Idistance(0) = 0.33458691944904 Idistance(1) = 0.336718397166697 Idistance(2) = 0.34098135260201
* Timing information 2-RDM and Correlations *
* Elapsed wall time = 0.026339 seconds * |--> MPS gauge change = 0.000176 seconds * |--> Diagram calc = 0.000384 seconds * |--> Tensor update = 0.025716 seconds * |--> create = 0.000338 seconds * |--> destroy = 4.9e-05 seconds * |--> disk write = 0.016754 seconds * |--> disk read = 0.008215 seconds * |--> calc = 0.00034 seconds * Disk write bandwidth = 0.0396178419612481 MB/s *\ Disk read bandwidth = 0.0807982135384967 MB/s
Info on DMRG::operators rm call to system: 0
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM . DMRGSCF::construct_gradient : Norm of the gradient = 1.14751905433979e-06 DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 13 Davidson iterations. DMRGSCF::augmentedHessianNR : Norm of the update = 8.45168675618736e-05
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry Copyright (C) 2013-2016 Sebastian Wouters
This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
Stats: nIt(DAVIDSON) = 4 Energy at sites (1, 2) is -75.2252513043953
* Information on left sweep 0 of instruction 0: * Elapsed wall time = 0.000439 seconds * |--> S.join = 1.5e-05 seconds * |--> S.solve = 0.000222 seconds * |--> S.split = 9.3e-05 seconds * |--> Tensor update = 9.5e-05 seconds * |--> create = 4.5e-05 seconds * |--> destroy = 9e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 4.1e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -75.2252513043953 *\ Maximum discarded weight = 0
Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -75.2252513043953
* Information on right sweep 0 of instruction 0: * Elapsed wall time = 0.000311 seconds * |--> S.join = 1.8e-05 seconds * |--> S.solve = 0.000146 seconds * |--> S.split = 7.7e-05 seconds * |--> Tensor update = 6e-05 seconds * |--> create = 2.6e-05 seconds * |--> destroy = 7e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 2.6e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -75.2252513043953 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 75.2252513043953
Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -75.2252513043953
* Information on left sweep 1 of instruction 0: * Elapsed wall time = 0.000204 seconds * |--> S.join = 1.2e-05 seconds * |--> S.solve = 7.9e-05 seconds * |--> S.split = 4.4e-05 seconds * |--> Tensor update = 6e-05 seconds * |--> create = 2.6e-05 seconds * |--> destroy = 6e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 2.8e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -75.2252513043953 *\ Maximum discarded weight = 0
Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -75.2252513043953
* Information on right sweep 1 of instruction 0: * Elapsed wall time = 0.000231 seconds * |--> S.join = 1.3e-05 seconds * |--> S.solve = 7.5e-05 seconds * |--> S.split = 7.4e-05 seconds * |--> Tensor update = 5.9e-05 seconds * |--> create = 2.8e-05 seconds * |--> destroy = 6e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 2.5e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -75.2252513043953 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 0
* Information on completed instruction 0: * The reduced virtual dimension DSU(2) = 20 * Minimum energy encountered during all instructions = -75.2252513043953 * Minimum energy encountered during the last sweep = -75.2252513043953 *\ Maximum discarded weight during the last sweep = 0
Stats: nIt(DAVIDSON) = 4 Energy at sites (1, 2) is -74.9188767794777
* Information on left sweep 0 of instruction 0: * Elapsed wall time = 0.000387 seconds * |--> S.join = 1.2e-05 seconds * |--> S.solve = 0.000207 seconds * |--> S.split = 3.8e-05 seconds * |--> Tensor update = 0.000121 seconds * |--> create = 3.4e-05 seconds * |--> destroy = 1.2e-05 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 7.5e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -74.9188767794777 * Maximum discarded weight = 0 * The overlap < 1 | 0 > = 2.94902990916057e-17
Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -74.9188767794777
* Information on right sweep 0 of instruction 0: * Elapsed wall time = 0.000357 seconds * |--> S.join = 1e-05 seconds * |--> S.solve = 0.000174 seconds * |--> S.split = 4.9e-05 seconds * |--> Tensor update = 0.000115 seconds * |--> create = 7.4e-05 seconds * |--> destroy = 5e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 3.4e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -74.9188767794777 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 74.9188767794777 *\ The overlap < 1 | 0 > = 2.77555756156289e-17
Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -74.9188767794777
* Information on left sweep 1 of instruction 0: * Elapsed wall time = 0.000324 seconds * |--> S.join = 6.7e-05 seconds * |--> S.solve = 9.2e-05 seconds * |--> S.split = 9e-05 seconds * |--> Tensor update = 6.5e-05 seconds * |--> create = 2.2e-05 seconds * |--> destroy = 1.2e-05 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 2.9e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -74.9188767794777 * Maximum discarded weight = 0 * The overlap < 1 | 0 > = 3.00324001778485e-17
Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -74.9188767794777
* Information on right sweep 1 of instruction 0: * Elapsed wall time = 0.000338 seconds * |--> S.join = 1.7e-05 seconds * |--> S.solve = 0.000146 seconds * |--> S.split = 4.9e-05 seconds * |--> Tensor update = 0.000118 seconds * |--> create = 2.9e-05 seconds * |--> destroy = 6e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 8.2e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -74.9188767794777 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 0 *\ The overlap < 1 | 0 > = 3.12250225675825e-17
* Information on completed instruction 0: * The reduced virtual dimension DSU(2) = 20 * Minimum energy encountered during all instructions = -74.9188767794777 * Minimum energy encountered during the last sweep = -74.9188767794777 *\ Maximum discarded weight during the last sweep = 0
* 2-RDM and Correlations calculation *
N(N-1) = 12 Double trace of DMRG 2-RDM = 12 Econst + 0.5 * trace(2DM-A * Ham) = -74.9188767794777 NOON of irrep A1 = [ 1.98061969803093 , 0.0205413659323833 ]. NOON of irrep B1 = [ 1.99883893603669 ]. Single-orbital entropies (Hamiltonian index order is used!) = [ 0.163451216445631 , 0.166226681202115 , 0.0049062356223363 ]. Idistance(0) = 0.33458413327009 Idistance(1) = 0.336714904135943 Idistance(2) = 0.34097644586765
* Timing information 2-RDM and Correlations *
* Elapsed wall time = 0.026178 seconds * |--> MPS gauge change = 0.000216 seconds * |--> Diagram calc = 0.0003 seconds * |--> Tensor update = 0.025606 seconds * |--> create = 0.000224 seconds * |--> destroy = 4.6e-05 seconds * |--> disk write = 0.017055 seconds * |--> disk read = 0.007778 seconds * |--> calc = 0.000434 seconds * Disk write bandwidth = 0.038918635251759 MB/s *\ Disk read bandwidth = 0.0853377891770057 MB/s
Info on DMRG::operators rm call to system: 0
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM . DMRGSCF::construct_gradient : Norm of the gradient = 9.34514786056274e-07 DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 11 Davidson iterations. DMRGSCF::augmentedHessianNR : Norm of the update = 6.88308866160382e-05 No file /upb/departments/pc2/scratch/von00005/wouters/cas/c2h3/tmp/CheMPS2_eri_temp.h5 found.
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry Copyright (C) 2013-2016 Sebastian Wouters
This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
Stats: nIt(DAVIDSON) = 4 Energy at sites (1, 2) is -75.2252513043953
* Information on left sweep 0 of instruction 0: * Elapsed wall time = 0.000395 seconds * |--> S.join = 1.7e-05 seconds * |--> S.solve = 0.000236 seconds * |--> S.split = 5.1e-05 seconds * |--> Tensor update = 8e-05 seconds * |--> create = 2.8e-05 seconds * |--> destroy = 6e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 4.6e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -75.2252513043953 *\ Maximum discarded weight = 0
Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -75.2252513043953
* Information on right sweep 0 of instruction 0: * Elapsed wall time = 0.000248 seconds * |--> S.join = 1.2e-05 seconds * |--> S.solve = 6.6e-05 seconds * |--> S.split = 8.1e-05 seconds * |--> Tensor update = 8e-05 seconds * |--> create = 4.2e-05 seconds * |--> destroy = 9e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 2.7e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -75.2252513043953 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 75.2252513043953
Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -75.2252513043953
* Information on left sweep 1 of instruction 0: * Elapsed wall time = 0.000322 seconds * |--> S.join = 1.5e-05 seconds * |--> S.solve = 0.000143 seconds * |--> S.split = 4e-05 seconds * |--> Tensor update = 6.1e-05 seconds * |--> create = 2.7e-05 seconds * |--> destroy = 8e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 2.6e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -75.2252513043953 *\ Maximum discarded weight = 0
Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -75.2252513043953
* Information on right sweep 1 of instruction 0: * Elapsed wall time = 0.000396 seconds * |--> S.join = 5.6e-05 seconds * |--> S.solve = 0.000174 seconds * |--> S.split = 5.3e-05 seconds * |--> Tensor update = 0.000102 seconds * |--> create = 2.1e-05 seconds * |--> destroy = 5.6e-05 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 2.5e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -75.2252513043953 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 0
* Information on completed instruction 0: * The reduced virtual dimension DSU(2) = 20 * Minimum energy encountered during all instructions = -75.2252513043953 * Minimum energy encountered during the last sweep = -75.2252513043953 *\ Maximum discarded weight during the last sweep = 0
Stats: nIt(DAVIDSON) = 4 Energy at sites (1, 2) is -74.9188767794777
* Information on left sweep 0 of instruction 0: * Elapsed wall time = 0.000504 seconds * |--> S.join = 1.3e-05 seconds * |--> S.solve = 0.000243 seconds * |--> S.split = 0.000103 seconds * |--> Tensor update = 0.000133 seconds * |--> create = 3.9e-05 seconds * |--> destroy = 1e-05 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 8.4e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -74.9188767794777 * Maximum discarded weight = 0 * The overlap < 1 | 0 > = -3.90312782094782e-18
Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -74.9188767794777
* Information on right sweep 0 of instruction 0: * Elapsed wall time = 0.000359 seconds * |--> S.join = 1.8e-05 seconds * |--> S.solve = 0.000153 seconds * |--> S.split = 5.7e-05 seconds * |--> Tensor update = 0.000122 seconds * |--> create = 2.9e-05 seconds * |--> destroy = 6e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 8.6e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -74.9188767794777 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 74.9188767794777 *\ The overlap < 1 | 0 > = -3.46944695195361e-18
Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -74.9188767794777
* Information on left sweep 1 of instruction 0: * Elapsed wall time = 0.00026 seconds * |--> S.join = 1.4e-05 seconds * |--> S.solve = 0.000131 seconds * |--> S.split = 3.9e-05 seconds * |--> Tensor update = 6.5e-05 seconds * |--> create = 2.6e-05 seconds * |--> destroy = 8e-06 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 3e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -74.9188767794777 * Maximum discarded weight = 0 * The overlap < 1 | 0 > = -1.0842021724855e-18
Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -74.9188767794777
* Information on right sweep 1 of instruction 0: * Elapsed wall time = 0.000405 seconds * |--> S.join = 1.2e-05 seconds * |--> S.solve = 0.000142 seconds * |--> S.split = 4.7e-05 seconds * |--> Tensor update = 0.000193 seconds * |--> create = 0.000148 seconds * |--> destroy = 1e-05 seconds * |--> disk write = 0 seconds * |--> disk read = 0 seconds * |--> calc = 3.5e-05 seconds * Disk write bandwidth = -nan MB/s * Disk read bandwidth = -nan MB/s * Minimum energy = -74.9188767794777 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 0 *\ The overlap < 1 | 0 > = 0
* Information on completed instruction 0: * The reduced virtual dimension DSU(2) = 20 * Minimum energy encountered during all instructions = -74.9188767794777 * Minimum energy encountered during the last sweep = -74.9188767794777 *\ Maximum discarded weight during the last sweep = 0
* 2-RDM, 3-RDM, and Correlations calculation *
N(N-1) = 12 Double trace of DMRG 2-RDM = 12 Econst + 0.5 * trace(2DM-A * Ham) = -74.9188767794777 NOON of irrep A1 = [ 1.98061969803093 , 0.0205413659323822 ]. NOON of irrep B1 = [ 1.99883893603668 ]. Single-orbital entropies (Hamiltonian index order is used!) = [ 0.163451216445635 , 0.166226681202115 , 0.00490623562233244 ]. Idistance(0) = 0.334584133270088 Idistance(1) = 0.33671490413594 Idistance(2) = 0.340976445867644 N(N-1)(N-2) = 24 Triple trace of DMRG 3-RDM = 24
* Timing information 2-RDM, 3-RDM, and Correlations *
* Elapsed wall time = 0.026944 seconds * |--> MPS gauge change = 0.000165 seconds * |--> Diagram calc = 0.001021 seconds * |--> Tensor update = 0.025692 seconds * |--> create = 0.000472 seconds * |--> destroy = 0.000122 seconds * |--> disk write = 0.016256 seconds * |--> disk read = 0.008413 seconds * |--> calc = 0.000416 seconds * Disk write bandwidth = 0.0408315283107007 MB/s *\ Disk read bandwidth = 0.0788966271506894 MB/s
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM . CheMPS2::DMRG::Symm4RDM( 0 , 0 ) : Elapsed wall time = 0.037316 seconds. Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 1 ). CheMPS2::DMRG::Symm4RDM( 1 , 1 ) : Elapsed wall time = 0.037577 seconds. Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 2 ). CheMPS2::DMRG::Symm4RDM( 2 , 2 ) : Elapsed wall time = 0.037083 seconds. Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 1 ). DMRG::solve_fock : Accuracy = 1.66533453693773e-16 DMRG::solve_fock : Accuracy = 5.55111512312578e-17 CheMPS2::DMRG::Symm4RDM( 0 , 1 ) : Elapsed wall time = 0.035742 seconds. Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 2 ). Info on DMRG::operators rm call to system: 0 CASPT2 : Deviation from pseudocanonical = 0.253128376685921
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM .
Intel MKL ERROR: Parameter 8 was incorrect on entry to DGEMM . No file /upb/departments/pc2/scratch/von00005/wouters/cas/c2h3/tmp/CheMPS2_eri_temp.h5 found. CASPT2 : Deviation from pseudocanonical = 1.00424758669283e-15 CASPT2 : Old size V_SD space = 591 CASPT2 : New size V_SD space = 437 CASPT2 : Minimum(diagonal) = 0.0410260586481166 CASPT2 : Number of iterations = 18 CASPT2 : Residual norm = 2.7539508513946e-10 CASPT2 : Reference weight = 0.768216334905501 CASPT2 : E2 [DIAGONAL] = -0.139164655924457 CASPT2 : E2 [NON-VARIATIONAL] = -0.0810592053470285 CASPT2 : E2 [VARIATIONAL] = -0.0810592053500367 E_CASSCF + E_CASPT2 = E_0 + E_1 + E_2 = -74.9999359848278 No file CheMPS2_DIIS.h5 found.
lucamontana
commented
8 years ago in my output i obtain the repetition of these lines :
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry Copyright (C) 2013-2016 Sebastian Wouters
This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
lucamontana
commented
8 years ago This input was used for the output above:
FCIDUMP=H2O.631G.FCIDUMP
GROUP=5
IRREP=0
SWEEP_STATES=20
SWEEP_ENERGY_CONV=1e-7
SWEEP_MAX_SWEEPS=2
SWEEP_NOISE_PREFAC=0.05
SWEEP_DVDSON_RTOL=1e-4
EXCITATION=1
NOCC=1,0,1,1
NACT=2,0,1,0
NVIR=4,0,2,1
SCF_STATE_AVG=FALSE
CASPT2_CALC=TRUE
CASPT2_CHECKPT=TRUE
PRINT_CORR=FALSEHi Luca,
Are you sure you updated to 3f4cfaab7daf28f7bf54a04364eb491f1ffc0124 ? Can you do "git log" in the chemps2 top folder and copy the top 10 lines? If the highest line is
commit 3f4cfaab7daf28f7bf54a04364eb491f1ffc0124are you sure you rebuilt and reinstalled?
I have no MKL errors:
chemps2 --file=tris.input | grep MKL
Correlations::FillSite : Warning : Eigenvalue RDM orbitals (0,1) = -6.60218e-18
Correlations::FillSite : Warning : Eigenvalue RDM orbitals (1,2) = -1.0842e-19
Correlations::FillSite : Warning : Eigenvalue RDM orbitals (0,1) = -3.47645e-17
Correlations::FillSite : Warning : Eigenvalue RDM orbitals (0,1) = -1.38867e-18
Correlations::FillSite : Warning : Eigenvalue RDM orbitals (0,1) = -8.67362e-19
Correlations::FillSite : Warning : Eigenvalue RDM orbitals (0,1) = -8.67362e-19
Correlations::FillSite : Warning : Eigenvalue RDM orbitals (0,2) = -3.25261e-19
Correlations::FillSite : Warning : Eigenvalue RDM orbitals (1,2) = -1.0842e-19Seb
lucamontana
commented
8 years ago Dear Sebastian,
These are my lines :
commit be5a208e8dd2a2ae70c85291b371bc646ebf152e Author: Sebastian Wouters sebastianwouters@gmail.com Date: Fri Apr 29 12:36:24 2016 +0200
Only master stores DIIS, so only master should attempt to delete.commit 05cc65783bb4826fc6cad65a81e5fe91ce38fe94 Author: Sebastian Wouters sebastianwouters@gmail.com Date: Fri Apr 29 11:52:08 2016 +0200
Path fix in README.mdcommit 9ac26915c196995cec970fb994b1413ef44dd7f2 Author: Sebastian Wouters sebastianwouters@gmail.com Date: Fri Apr 29 11:42:49 2016 +0200
Fix MPI errors in executable.cpp: commit be5a208e8dd2a2ae70c85291b371bc646ebf152e Author: Sebastian Wouters sebastianwouters@gmail.com Date: Fri Apr 29 12:36:24 2016 +0200
Only master stores DIIS, so only master should attempt to delete.commit 05cc65783bb4826fc6cad65a81e5fe91ce38fe94 Author: Sebastian Wouters sebastianwouters@gmail.com Date: Fri Apr 29 11:52:08 2016 +0200
Path fix in README.mdcommit 9ac26915c196995cec970fb994b1413ef44dd7f2 Author: Sebastian Wouters sebastianwouters@gmail.com Date: Fri Apr 29 11:42:49 2016 +0200
Fix MPI errors in executable.cppcommit 608c7fb1a14cc8b3fe5f8de8ad9ad5e932401fd4 Author: Sebastian Wouters sebastianwouters@gmail.com Date: Fri Apr 29 11:23:20 2016 +0200
Layout README.mdcommit 28b07dc03a17011ff2f4e33f1e0625ec0c9797b3 Author: Sebastian Wouters sebastianwouters@gmail.com Date: Fri Apr 29 11:02:01 2016 +0200
Adjusted documentation for new binarycommit 3c962faa1afdb1b896ae11a5e927bff54c9b93f4 Author: Sebastian Wouters sebastianwouters@gmail.com Date: Thu Apr 28 16:03:02 2016 +0200
compilation error fix binarycommit a649f309546048f02a9325bf349e035187c9e399 Author: Sebastian Wouters sebastianwouters@gmail.com Date: Thu Apr 28 15:58:57 2016 +0200
DMRG-CASPT2 with binarycommit 949489b988cf0db862d22e5fea579d57d00c89ce Author: Sebastian Wouters sebastianwouters@gmail.com Date: Fri Apr 22 10:17:07 2016 +0200
Fix doxygen warningscommit 59c2118e474cb151b381d68950f444cd762e4f56 Author: Sebastian Wouters sebastianwouters@gmail.com Date: Thu Apr 21 17:13:10 2016 +0200
Created checkpoint file for contraction Fock and 4-RDMcommit 42a0e8d0495f6df83c9ac44cf6a2371494d4829b Author: Sebastian Wouters sebastianwouters@gmail.com Date: Thu Apr 21 15:44:39 2016 +0200
MPI bug excitations fixedcommit 3a1f592bf1e0f610c1b3b67dbd87302be21fc338 Author: Sebastian Wouters sebastianwouters@gmail.com Date: Thu Apr 21 14:45:45 2016 +0200
MPI for DMRG-SCFcommit af1dc28e32f0599ee960696002d53e1fceb98c71 Author: Sebastian Wouters sebastianwouters@gmail.com Date: Fri Apr 15 15:03:59 2016 +0200
Bug fix int DMRGfock.cpp. Wrong BK used in left_normalize on line 271.commit 54cd53a579e39f61734b4a395fde66867f21ec7c Author: Sebastian Wouters sebastianwouters@gmail.com
I don't see a line with "commit 3f4cfaab7daf28f7bf54a04364eb491f1ffc0124"
I actually always keep close look to your updation of the code. Do i need to re-install ?
LUCA
lucamontana
commented
8 years ago AHH ok, you just an hour ago updated the code :
Skip calculating 4-RDM for zero CASPT2 vector size.
Ok i re-install now.
lucamontana
commented
8 years ago Dear Sebastian,
Now the problem with MKL is solved.
I see repetition of these lines :
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
Copyright (C) 2013-2016 Sebastian Wouters
This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.
This is most probably to trace back to bad openmp compilation.
merci LUCA
SebWouters
commented
8 years ago Hi Luca,
It's not due to OMP. It just prints the license each time a DMRG object is constructed.
https://github.com/SebWouters/CheMPS2/blob/master/CheMPS2/DMRG.cpp#L40
Best wishes, Sebastian
lucamontana
commented
8 years ago Dear Sebastian, ah yes, i see. This was not the case in the previous version, and i used it as a sign whether mpi works or not. Every thing fine now, and i can obtain caspt2 corrections for excited states. _THIS IS REALLY GREAT ! _
ALL THE BEST LUCA
Dear Sebastian,
I am now trying to compile the code, unfortunately i end up with some mpi errors.
I used following cmake options :
CXX=icpc cmake .. -DMKL=ON -DWITH_MPI=ON
[ 72%] Building CXX object CheMPS2/CMakeFiles/chemps2-base.dir/TensorS1.cpp.o [ 74%] Building CXX object CheMPS2/CMakeFiles/chemps2-base.dir/TensorT.cpp.o [ 75%] Building CXX object CheMPS2/CMakeFiles/chemps2-base.dir/TensorX.cpp.o [ 77%] Building CXX object CheMPS2/CMakeFiles/chemps2-base.dir/ThreeDM.cpp.o [ 78%] Building CXX object CheMPS2/CMakeFiles/chemps2-base.dir/TwoDM.cpp.o [ 79%] Building CXX object CheMPS2/CMakeFiles/chemps2-base.dir/TwoIndex.cpp.o [ 79%] Built target chemps2-base Scanning dependencies of target chemps2-shared Linking CXX shared library libchemps2.so [ 79%] Built target chemps2-shared Scanning dependencies of target chemps2-static Linking CXX static library libchemps2.a [ 79%] Built target chemps2-static Scanning dependencies of target chemps2bin [ 81%] Building CXX object CheMPS2/CMakeFiles/chemps2bin.dir/executable.cpp.o Linking CXX executable chemps2 ld: warning: libirng.so, needed by /home/LUCA/wouters/caspt2/CheMPS2/bi_mpi/CheMPS2/libchemps2.so, not found (try using -rpath or -rpath-link) /tmp/ipo_icpcJ5ggG7.o: In function
CheMPS2::MPIchemps2::mpi_init()': /home/LUCA/wouters/caspt2/CheMPS2/CheMPS2/include/chemps2/MPIchemps2.h:145: undefined reference toMPI_Init' /tmp/ipo_icpcJ5ggG7.o: In functionCheMPS2::MPIchemps2::mpi_rank()': /home/LUCA/wouters/caspt2/CheMPS2/CheMPS2/include/chemps2/MPIchemps2.h:134: undefined reference toompi_mpi_comm_world' /home/LUCA/wouters/caspt2/CheMPS2/CheMPS2/include/chemps2/MPIchemps2.h:134: undefined reference toMPI_Comm_rank' /tmp/ipo_icpcJ5ggG7.o: In functionCheMPS2::MPIchemps2::mpi_init()': /home/LUCA/wouters/caspt2/CheMPS2/CheMPS2/include/chemps2/MPIchemps2.h:145: undefined reference toMPI_Init' /tmp/ipo_icpcJ5ggG7.o: In functionCheMPS2::MPIchemps2::mpi_rank()': /home/LUCA/wouters/caspt2/CheMPS2/CheMPS2/include/chemps2/MPIchemps2.h:134: undefined reference toompi_mpi_comm_world' /home/LUCA/wouters/caspt2/CheMPS2/CheMPS2/include/chemps2/MPIchemps2.h:134: undefined reference toMPI_Comm_rank' /tmp/ipo_icpcJ5ggG7.o: In functionCheMPS2::MPIchemps2::mpi_init()': /home/LUCA/wouters/caspt2/CheMPS2/CheMPS2/include/chemps2/MPIchemps2.h:145: undefined reference toMPI_Init' /tmp/ipo_icpcJ5ggG7.o: In functionCheMPS2::MPIchemps2::mpi_rank()': /home/LUCA/wouters/caspt2/CheMPS2/CheMPS2/include/chemps2/MPIchemps2.h:134: undefined reference toompi_mpi_comm_world' /home/LUCA/wouters/caspt2/CheMPS2/CheMPS2/include/chemps2/MPIchemps2.h:134: undefined reference toMPI_Comm_rank' /tmp/ipo_icpcJ5ggG7.o: In functionCheMPS2::MPIchemps2::mpi_init()': /home/LUCA/wouters/caspt2/CheMPS2/CheMPS2/include/chemps2/MPIchemps2.h:145: undefined reference toMPI_Init' /tmp/ipo_icpcJ5ggG7.o: In functionCheMPS2::MPIchemps2::mpi_rank()': /home/LUCA/wouters/caspt2/CheMPS2/CheMPS2/include/chemps2/MPIchemps2.h:134: undefined reference toompi_mpi_comm_world' /home/LUCA/wouters/caspt2/CheMPS2/CheMPS2/include/chemps2/MPIchemps2.h:134: undefined reference toMPI_Comm_rank' /tmp/ipo_icpcJ5ggG7.o: In functionCheMPS2::MPIchemps2::mpi_init()': /home/LUCA/wouters/caspt2/CheMPS2/CheMPS2/include/chemps2/MPIchemps2.h:145: undefined reference toMPI_Init' /tmp/ipo_icpcJ5ggG7.o: In functionCheMPS2::MPIchemps2::mpi_rank()': /home/LUCA/wouters/caspt2/CheMPS2/CheMPS2/include/chemps2/MPIchemps2.h:134: undefined reference toompi_mpi_comm_world' /home/LUCA/wouters/caspt2/CheMPS2/CheMPS2/include/chemps2/MPIchemps2.h:134: undefined reference toMPI_Comm_rank' /home/LUCA/wouters/caspt2/CheMPS2/CheMPS2/include/chemps2/MPIchemps2.h:134: undefined reference toompi_mpi_comm_world' /home/LUCA/wouters/caspt2/CheMPS2/CheMPS2/include/chemps2/MPIchemps2.h:134: undefined reference toMPI_Comm_rank' /tmp/ipo_icpcJ5ggG7.o: In functionCheMPS2::MPIchemps2::mpi_finalize()': /home/LUCA/wouters/caspt2/CheMPS2/CheMPS2/include/chemps2/MPIchemps2.h:152: undefined reference toMPI_Finalize' /tmp/ipo_icpcJ5ggG7.o: In functionCheMPS2::MPIchemps2::mpi_init()': /home/LUCA/wouters/caspt2/CheMPS2/CheMPS2/include/chemps2/MPIchemps2.h:145: undefined reference toMPI_Init' /home/LUCA/wouters/caspt2/CheMPS2/bi_mpi/CheMPS2/libchemps2.so: undefined reference toompi_mpi_double' /home/LUCA/wouters/caspt2/CheMPS2/bi_mpi/CheMPS2/libchemps2.so: undefined reference toMPI_Bcast' /home/LUCA/wouters/caspt2/CheMPS2/bi_mpi/CheMPS2/libchemps2.so: undefined reference toMPI_Send' /home/LUCA/wouters/caspt2/CheMPS2/bi_mpi/CheMPS2/libchemps2.so: undefined reference toMPI_Allreduce' /home/LUCA/wouters/caspt2/CheMPS2/bi_mpi/CheMPS2/libchemps2.so: undefined reference toMPI_Recv' /home/LUCA/wouters/caspt2/CheMPS2/bi_mpi/CheMPS2/libchemps2.so: undefined reference toMPI_Reduce' /home/LUCA/wouters/caspt2/CheMPS2/bi_mpi/CheMPS2/libchemps2.so: undefined reference toompi_mpi_int' /home/LUCA/wouters/caspt2/CheMPS2/bi_mpi/CheMPS2/libchemps2.so: undefined reference toompi_mpi_op_sum' /home/LUCA/wouters/caspt2/CheMPS2/bi_mpi/CheMPS2/libchemps2.so: undefined reference toMPI_Comm_size' make[2]: * [CheMPS2/chemps2] Error 1 make[1]: * [CheMPS2/CMakeFiles/chemps2bin.dir/all] Error 2 make: *\ [all] Error 2Bests LUCA