CASPT2 openmp PARALLELIZATION

lucamontana commented 8 years ago

Dear Sebastian,

Is this part of the calculation at the very end NOT parallelized ?

DMRG::solve_fock : Accuracy = 4.33680868994202e-19 CheMPS2::DMRG::Symm4RDM( 3 , 4 ) : Elapsed wall time = 0.098533 seconds. Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 4 , 5 ). Info on DMRG::operators rm call to system: 0 CASPT2 : Deviation from pseudocanonical = 0.477832464668389 No file /upb/departments/pc2/scratch/vn05/wouters/cas/c2h3/tmp/CheMPS2_eri_temp.h5 found. CASPT2 : Deviation from pseudocanonical = 9.81307786677359e-16 CASPT2 : Old size V_SD space = 967 CASPT2 : New size V_SD space = 740 CASPT2 : Minimum(diagonal) = -6.61370433258261e+15

The whole calculation was running on 8 threads, but in the end part of explicit CASPT2 calculation, it runs only on 1 thread. Best wishes LUCA

SebWouters commented 8 years ago

Hi Luca,

It is only parallelized in the MKL calls. But it takes forever because your diagonal has strong negative values. Typically this means something non-method or non-chemical is wrong, but rather something computationally. Can you post your full output? Did you use multiple runs to construct the CheMPS2_f4rdm.h5 checkpoint file? Or was there still a checkpoint file from a previous calculation?

Seb

lucamontana commented 8 years ago

Dear Sebastian,

I just did a clean new run. I am playing a bit with size of the active space to check the effect of dynamical correlation on the ground state energy.

This is again the 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=0 NOCC=1,0,1,1 NACT=3,0,2,0 NVIR=3,0,1,1 SCF_STATE_AVG=FALSE CASPT2_CALC=TRUE CASPT2_CHECKPT=TRUE PRINT_CORR=FALSE ........................................

And this is the output :

* 2-RDM and Correlations calculation *

N(N-1) = 12 Double trace of DMRG 2-RDM = 12 Econst + 0.5 * trace(2DM-A * Ham) = -75.9992417265596 NOON of irrep A1 = [ 1.99821454096843 , 1.9840551658629 , 0.014461880982192 ]. NOON of irrep B1 = [ 0.00294940114099813 , 0.000319011045478278 ]. Single-orbital entropies (Hamiltonian index order is used!) = [ 0.0301705211307128 , 0.0610570620073715 , 0.0568955889206726 , 0.0102349220659107 , 0.0083261149801089 ]. Idistance(0) = 0.160489740738992 Idistance(1) = 0.223931235089163 Idistance(2) = 0.381857984716571

* Timing information 2-RDM and Correlations *

* Elapsed wall time = 0.07424 seconds * |--> MPS gauge change = 0.000249 seconds * |--> Diagram calc = 0.000649 seconds * |--> Tensor update = 0.073232 seconds * |--> create = 0.001809 seconds * |--> destroy = 0.000234 seconds * |--> disk write = 0.058069 seconds * |--> disk read = 0.012228 seconds * |--> calc = 0.000854 seconds * Disk write bandwidth = 0.271441373220867 MB/s *\ Disk read bandwidth = 1.28903574595702 MB/s

Info on DMRG::operators rm call to system: 0 DMRGSCF::construct_gradient : Norm of the gradient = 2.91853872478663e-06 DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 13 Davidson iterations. DMRGSCF::augmentedHessianNR : Norm of the update = 0.000211857772275013

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) = 11 Energy at sites (3, 4) is -74.2084945407081 Stats: nIt(DAVIDSON) = 12 Energy at sites (2, 3) is -75.9977762479668 Stats: nIt(DAVIDSON) = 5 Energy at sites (1, 2) is -75.9992417274893

* Information on left sweep 0 of instruction 0: * Elapsed wall time = 0.019952 seconds * |--> S.join = 6.9e-05 seconds * |--> S.solve = 0.004725 seconds * |--> S.split = 0.000295 seconds * |--> Tensor update = 0.014827 seconds * |--> create = 0.000596 seconds * |--> destroy = 8.7e-05 seconds * |--> disk write = 0.009712 seconds * |--> disk read = 0.004178 seconds * |--> calc = 0.000246 seconds * Disk write bandwidth = 0.340934640296798 MB/s * Disk read bandwidth = 0.872869934403423 MB/s * Minimum energy = -75.9992417274893 *\ Maximum discarded weight = 0

Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -75.9992417274892 Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -75.9992417274893 Stats: nIt(DAVIDSON) = 1 Energy at sites (2, 3) is -75.9992417274893

* Information on right sweep 0 of instruction 0: * Elapsed wall time = 0.019804 seconds * |--> S.join = 6.6e-05 seconds * |--> S.solve = 0.000659 seconds * |--> S.split = 0.000292 seconds * |--> Tensor update = 0.018759 seconds * |--> create = 0.000587 seconds * |--> destroy = 8.7e-05 seconds * |--> disk write = 0.013545 seconds * |--> disk read = 0.004278 seconds * |--> calc = 0.000253 seconds * Disk write bandwidth = 0.269239615056294 MB/s * Disk read bandwidth = 0.773996546648551 MB/s * Minimum energy = -75.9992417274893 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 75.9992417274893

Stats: nIt(DAVIDSON) = 1 Energy at sites (3, 4) is -75.9992417274892 Stats: nIt(DAVIDSON) = 1 Energy at sites (2, 3) is -75.9992417274893 Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -75.9992417274893

* Information on left sweep 1 of instruction 0: * Elapsed wall time = 0.017545 seconds * |--> S.join = 6.9e-05 seconds * |--> S.solve = 0.000633 seconds * |--> S.split = 0.000298 seconds * |--> Tensor update = 0.016514 seconds * |--> create = 0.000591 seconds * |--> destroy = 8.7e-05 seconds * |--> disk write = 0.011555 seconds * |--> disk read = 0.00403 seconds * |--> calc = 0.000244 seconds * Disk write bandwidth = 0.286556229040459 MB/s * Disk read bandwidth = 0.904925703706576 MB/s * Minimum energy = -75.9992417274893 *\ Maximum discarded weight = 0

Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -75.9992417274892 Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -75.9992417274893 Stats: nIt(DAVIDSON) = 1 Energy at sites (2, 3) is -75.9992417274893

* Information on right sweep 1 of instruction 0: * Elapsed wall time = 0.018123 seconds * |--> S.join = 6.5e-05 seconds * |--> S.solve = 0.000648 seconds * |--> S.split = 0.000268 seconds * |--> Tensor update = 0.017111 seconds * |--> create = 0.000604 seconds * |--> destroy = 9.2e-05 seconds * |--> disk write = 0.01192 seconds * |--> disk read = 0.004217 seconds * |--> calc = 0.00027 seconds * Disk write bandwidth = 0.305943841102139 MB/s * Disk read bandwidth = 0.785192607674294 MB/s * Minimum energy = -75.9992417274893 * 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 = -75.9992417274893 * Minimum energy encountered during the last sweep = -75.9992417274893 *\ 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) = -75.9992417274893 NOON of irrep A1 = [ 1.99821475009412 , 1.98405703480511 , 0.014460334349715 ]. NOON of irrep B1 = [ 0.00294873005234136 , 0.000319150698707979 ]. Single-orbital entropies (Hamiltonian index order is used!) = [ 0.0301675406155822 , 0.0610553672775876 , 0.0568935920772788 , 0.010230752870847 , 0.0083247726209851 ]. Idistance(0) = 0.160478486085535 Idistance(1) = 0.22391404518123 Idistance(2) = 0.381827493267614

* Timing information 2-RDM and Correlations *

* Elapsed wall time = 0.058223 seconds * |--> MPS gauge change = 0.000254 seconds * |--> Diagram calc = 0.00072 seconds * |--> Tensor update = 0.057135 seconds * |--> create = 0.001846 seconds * |--> destroy = 0.000263 seconds * |--> disk write = 0.041452 seconds * |--> disk read = 0.012655 seconds * |--> calc = 0.000877 seconds * Disk write bandwidth = 0.38025497205352 MB/s *\ Disk read bandwidth = 1.24554161213453 MB/s

Info on DMRG::operators rm call to system: 0 DMRGSCF::construct_gradient : Norm of the gradient = 2.26515016495229e-05 DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 13 Davidson iterations. DMRGSCF::augmentedHessianNR : Norm of the update = 0.000237135896993775

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) = 11 Energy at sites (3, 4) is -73.8962442447035 Stats: nIt(DAVIDSON) = 10 Energy at sites (2, 3) is -75.9976761460851 Stats: nIt(DAVIDSON) = 5 Energy at sites (1, 2) is -75.9992417274158

* Information on left sweep 0 of instruction 0: * Elapsed wall time = 0.019524 seconds * |--> S.join = 6.5e-05 seconds * |--> S.solve = 0.004154 seconds * |--> S.split = 0.000332 seconds * |--> Tensor update = 0.014943 seconds * |--> create = 0.000602 seconds * |--> destroy = 8.1e-05 seconds * |--> disk write = 0.009794 seconds * |--> disk read = 0.004204 seconds * |--> calc = 0.000255 seconds * Disk write bandwidth = 0.338080174245712 MB/s * Disk read bandwidth = 0.867471595132612 MB/s * Minimum energy = -75.9992417274158 *\ Maximum discarded weight = 0

Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -75.9992417274158 Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -75.9992417274158 Stats: nIt(DAVIDSON) = 1 Energy at sites (2, 3) is -75.9992417274158

* Information on right sweep 0 of instruction 0: * Elapsed wall time = 0.018554 seconds * |--> S.join = 6.4e-05 seconds * |--> S.solve = 0.000668 seconds * |--> S.split = 0.000268 seconds * |--> Tensor update = 0.017518 seconds * |--> create = 0.0006 seconds * |--> destroy = 9.1e-05 seconds * |--> disk write = 0.012377 seconds * |--> disk read = 0.004191 seconds * |--> calc = 0.000251 seconds * Disk write bandwidth = 0.294647377065323 MB/s * Disk read bandwidth = 0.790063762004891 MB/s * Minimum energy = -75.9992417274158 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 75.9992417274158

Stats: nIt(DAVIDSON) = 1 Energy at sites (3, 4) is -75.9992417274158 Stats: nIt(DAVIDSON) = 1 Energy at sites (2, 3) is -75.9992417274158 Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -75.9992417274158

* Information on left sweep 1 of instruction 0: * Elapsed wall time = 0.018001 seconds * |--> S.join = 6.8e-05 seconds * |--> S.solve = 0.000628 seconds * |--> S.split = 0.000276 seconds * |--> Tensor update = 0.016999 seconds * |--> create = 0.000591 seconds * |--> destroy = 8.9e-05 seconds * |--> disk write = 0.011757 seconds * |--> disk read = 0.00431 seconds * |--> calc = 0.000245 seconds * Disk write bandwidth = 0.281632833763928 MB/s * Disk read bandwidth = 0.846137026899652 MB/s * Minimum energy = -75.9992417274158 *\ Maximum discarded weight = 0

Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -75.9992417274158 Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -75.9992417274158 Stats: nIt(DAVIDSON) = 1 Energy at sites (2, 3) is -75.9992417274158

* Information on right sweep 1 of instruction 0: * Elapsed wall time = 0.01823 seconds * |--> S.join = 6.6e-05 seconds * |--> S.solve = 0.000661 seconds * |--> S.split = 0.000273 seconds * |--> Tensor update = 0.017201 seconds * |--> create = 0.000611 seconds * |--> destroy = 9.5e-05 seconds * |--> disk write = 0.011858 seconds * |--> disk read = 0.004371 seconds * |--> calc = 0.000259 seconds * Disk write bandwidth = 0.307543480008222 MB/s * Disk read bandwidth = 0.757528535017731 MB/s * Minimum energy = -75.9992417274158 * 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 = -75.9992417274158 * Minimum energy encountered during the last sweep = -75.9992417274158 *\ 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) = -75.9992417274158 NOON of irrep A1 = [ 1.99821482107492 , 1.98405729778682 , 0.0144600929113066 ]. NOON of irrep B1 = [ 0.00294862914076982 , 0.000319159086189336 ]. Single-orbital entropies (Hamiltonian index order is used!) = [ 0.0301669593586192 , 0.0610543461680282 , 0.0568925739628667 , 0.0102303107486629 , 0.00832455236390893 ]. Idistance(0) = 0.160475638023476 Idistance(1) = 0.223910268784626 Idistance(2) = 0.38182162098573

* Timing information 2-RDM and Correlations *

* Elapsed wall time = 0.059646 seconds * |--> MPS gauge change = 0.000259 seconds * |--> Diagram calc = 0.00069 seconds * |--> Tensor update = 0.058583 seconds * |--> create = 0.00181 seconds * |--> destroy = 0.000249 seconds * |--> disk write = 0.043307 seconds * |--> disk read = 0.01227 seconds * |--> calc = 0.000907 seconds * Disk write bandwidth = 0.363967236279643 MB/s *\ Disk read bandwidth = 1.28462339866035 MB/s

Info on DMRG::operators rm call to system: 0 DMRGSCF::construct_gradient : Norm of the gradient = 4.10379126590499e-06 DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 12 Davidson iterations. DMRGSCF::augmentedHessianNR : Norm of the update = 0.000116937666071464

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) = 9 Energy at sites (3, 4) is -73.9034814520684 Stats: nIt(DAVIDSON) = 11 Energy at sites (2, 3) is -75.9977087113671 Stats: nIt(DAVIDSON) = 5 Energy at sites (1, 2) is -75.9992417274135

* Information on left sweep 0 of instruction 0: * Elapsed wall time = 0.019189 seconds * |--> S.join = 6.8e-05 seconds * |--> S.solve = 0.00437 seconds * |--> S.split = 0.000295 seconds * |--> Tensor update = 0.014426 seconds * |--> create = 0.000596 seconds * |--> destroy = 9.5e-05 seconds * |--> disk write = 0.009428 seconds * |--> disk read = 0.004046 seconds * |--> calc = 0.000251 seconds * Disk write bandwidth = 0.351204627340104 MB/s * Disk read bandwidth = 0.901347154210949 MB/s * Minimum energy = -75.9992417274135 *\ Maximum discarded weight = 0

Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -75.9992417274135 Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -75.9992417274135 Stats: nIt(DAVIDSON) = 1 Energy at sites (2, 3) is -75.9992417274135

* Information on right sweep 0 of instruction 0: * Elapsed wall time = 0.018773 seconds * |--> S.join = 6.6e-05 seconds * |--> S.solve = 0.000661 seconds * |--> S.split = 0.000278 seconds * |--> Tensor update = 0.017739 seconds * |--> create = 0.000603 seconds * |--> destroy = 8.8e-05 seconds * |--> disk write = 0.012717 seconds * |--> disk read = 0.004063 seconds * |--> calc = 0.000259 seconds * Disk write bandwidth = 0.286769724458402 MB/s * Disk read bandwidth = 0.814953784534211 MB/s * Minimum energy = -75.9992417274135 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 75.9992417274135

Stats: nIt(DAVIDSON) = 1 Energy at sites (3, 4) is -75.9992417274135 Stats: nIt(DAVIDSON) = 1 Energy at sites (2, 3) is -75.9992417274135 Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -75.9992417274135

* Information on left sweep 1 of instruction 0: * Elapsed wall time = 0.01825 seconds * |--> S.join = 7.2e-05 seconds * |--> S.solve = 0.000649 seconds * |--> S.split = 0.000284 seconds * |--> Tensor update = 0.017219 seconds * |--> create = 0.000594 seconds * |--> destroy = 9.6e-05 seconds * |--> disk write = 0.012139 seconds * |--> disk read = 0.004138 seconds * |--> calc = 0.000245 seconds * Disk write bandwidth = 0.272770180950861 MB/s * Disk read bandwidth = 0.881307536475955 MB/s * Minimum energy = -75.9992417274135 *\ Maximum discarded weight = 0

Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -75.9992417274135 Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -75.9992417274135 Stats: nIt(DAVIDSON) = 1 Energy at sites (2, 3) is -75.9992417274135

* Information on right sweep 1 of instruction 0: * Elapsed wall time = 0.017428 seconds * |--> S.join = 6.7e-05 seconds * |--> S.solve = 0.000662 seconds * |--> S.split = 0.000275 seconds * |--> Tensor update = 0.016392 seconds * |--> create = 0.000595 seconds * |--> destroy = 9.1e-05 seconds * |--> disk write = 0.011407 seconds * |--> disk read = 0.004037 seconds * |--> calc = 0.000256 seconds * Disk write bandwidth = 0.319702865428027 MB/s * Disk read bandwidth = 0.820202434124969 MB/s * Minimum energy = -75.9992417274135 * 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 = -75.9992417274135 * Minimum energy encountered during the last sweep = -75.9992417274135 *\ 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) = -75.9992417274135 NOON of irrep A1 = [ 1.99821483770229 , 1.98405728051962 , 0.0144600992933957 ]. NOON of irrep B1 = [ 0.00294863130663163 , 0.000319151178055436 ]. Single-orbital entropies (Hamiltonian index order is used!) = [ 0.0301666889001514 , 0.0610543184471901 , 0.0568926219666639 , 0.0102302242216469 , 0.00832456069113984 ]. Idistance(0) = 0.160475558476587 Idistance(1) = 0.223910118625262 Idistance(2) = 0.381821090520881

* Timing information 2-RDM and Correlations *

* Elapsed wall time = 0.249405 seconds * |--> MPS gauge change = 0.000248 seconds * |--> Diagram calc = 0.000702 seconds * |--> Tensor update = 0.248345 seconds * |--> create = 0.001816 seconds * |--> destroy = 0.000232 seconds * |--> disk write = 0.196042 seconds * |--> disk read = 0.04932 seconds * |--> calc = 0.000897 seconds * Disk write bandwidth = 0.0804028172614159 MB/s *\ Disk read bandwidth = 0.319593047476936 MB/s

Info on DMRG::operators rm call to system: 0 DMRGSCF::construct_gradient : Norm of the gradient = 4.74497659809304e-07 DMRGSCF::augmentedHessianNR : Augmented Hessian update found with 11 Davidson iterations. DMRGSCF::augmentedHessianNR : Norm of the update = 6.08917935501794e-05 No file /upb/departments/pc2/scratch/von00005/wouters/cas/c2h3/tmp/CheMPS2_eri_temp.h5 found.

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) = 12 Energy at sites (3, 4) is -74.3812442019656 Stats: nIt(DAVIDSON) = 12 Energy at sites (2, 3) is -75.9991172797854 Stats: nIt(DAVIDSON) = 4 Energy at sites (1, 2) is -75.9992417276892

* Information on left sweep 0 of instruction 0: * Elapsed wall time = 0.0753 seconds * |--> S.join = 7e-05 seconds * |--> S.solve = 0.004617 seconds * |--> S.split = 0.000315 seconds * |--> Tensor update = 0.070264 seconds * |--> create = 0.000585 seconds * |--> destroy = 8.6e-05 seconds * |--> disk write = 0.055103 seconds * |--> disk read = 0.014242 seconds * |--> calc = 0.000243 seconds * Disk write bandwidth = 0.0600903258726839 MB/s * Disk read bandwidth = 0.256063094083521 MB/s * Minimum energy = -75.9992417276892 *\ Maximum discarded weight = 0

Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -75.9992417276892 Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -75.9992417276892 Stats: nIt(DAVIDSON) = 1 Energy at sites (2, 3) is -75.9992417276892

* Information on right sweep 0 of instruction 0: * Elapsed wall time = 0.132902 seconds * |--> S.join = 6.8e-05 seconds * |--> S.solve = 0.000701 seconds * |--> S.split = 0.000299 seconds * |--> Tensor update = 0.131802 seconds * |--> create = 0.000574 seconds * |--> destroy = 7.5e-05 seconds * |--> disk write = 0.105222 seconds * |--> disk read = 0.0256580000000001 seconds * |--> calc = 0.000266 seconds * Disk write bandwidth = 0.0346586320915541 MB/s * Disk read bandwidth = 0.129049700933919 MB/s * Minimum energy = -75.9992417276892 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 75.9992417276892

Stats: nIt(DAVIDSON) = 1 Energy at sites (3, 4) is -75.9992417276892 Stats: nIt(DAVIDSON) = 1 Energy at sites (2, 3) is -75.9992417276892 Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -75.9992417276892

* Information on left sweep 1 of instruction 0: * Elapsed wall time = 0.019357 seconds * |--> S.join = 0.000107 seconds * |--> S.solve = 0.000755 seconds * |--> S.split = 0.000322 seconds * |--> Tensor update = 0.018126 seconds * |--> create = 0.000633 seconds * |--> destroy = 0.000127 seconds * |--> disk write = 0.012282 seconds * |--> disk read = 0.004812 seconds * |--> calc = 0.000257 seconds * Disk write bandwidth = 0.269594302765226 MB/s * Disk read bandwidth = 0.75786587405185 MB/s * Minimum energy = -75.9992417276892 *\ Maximum discarded weight = 0

Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -75.9992417276892 Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -75.9992417276892 Stats: nIt(DAVIDSON) = 1 Energy at sites (2, 3) is -75.9992417276892

* Information on right sweep 1 of instruction 0: * Elapsed wall time = 0.019001 seconds * |--> S.join = 8.8e-05 seconds * |--> S.solve = 0.000737 seconds * |--> S.split = 0.000324 seconds * |--> Tensor update = 0.017817 seconds * |--> create = 0.000587 seconds * |--> destroy = 0.000121 seconds * |--> disk write = 0.012547 seconds * |--> disk read = 0.004274 seconds * |--> calc = 0.000279 seconds * Disk write bandwidth = 0.290655183385471 MB/s * Disk read bandwidth = 0.774720923388512 MB/s * Minimum energy = -75.9992417276892 * 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 = -75.9992417276892 * Minimum energy encountered during the last sweep = -75.9992417276892 *\ 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) = -75.9992417276892 NOON of irrep A1 = [ 1.99821516833482 , 1.98405528196576 , 0.0144620543920654 ]. NOON of irrep B1 = [ 0.00294833293514147 , 0.000319162372211952 ]. Single-orbital entropies (Hamiltonian index order is used!) = [ 0.0301689960216881 , 0.061055269759896 , 0.056893902230891 , 0.0102298534460509 , 0.00832361687623062 ]. Idistance(0) = 0.160478721541595 Idistance(1) = 0.223910416374672 Idistance(2) = 0.381812682306231 N(N-1)(N-2) = 24 Triple trace of DMRG 3-RDM = 24

* Timing information 2-RDM, 3-RDM, and Correlations *

* Elapsed wall time = 0.08649 seconds * |--> MPS gauge change = 0.00028 seconds * |--> Diagram calc = 0.003209 seconds * |--> Tensor update = 0.082733 seconds * |--> create = 0.002656 seconds * |--> destroy = 0.00041 seconds * |--> disk write = 0.065509 seconds * |--> disk read = 0.012766 seconds * |--> calc = 0.001377 seconds * Disk write bandwidth = 0.24061318447179 MB/s *\ Disk read bandwidth = 1.23471166391685 MB/s

CheMPS2::DMRG::Symm4RDM( 0 , 0 ) : Elapsed wall time = 0.102632 seconds. Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 1 ). CheMPS2::DMRG::Symm4RDM( 1 , 1 ) : Elapsed wall time = 0.108683 seconds. Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 2 , 2 ). CheMPS2::DMRG::Symm4RDM( 2 , 2 ) : Elapsed wall time = 0.116442 seconds. Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 3 , 3 ). CheMPS2::DMRG::Symm4RDM( 3 , 3 ) : Elapsed wall time = 0.105369 seconds. Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 4 , 4 ). CheMPS2::DMRG::Symm4RDM( 4 , 4 ) : Elapsed wall time = 0.106284 seconds. Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 1 ). DMRG::solve_fock : Accuracy = 0 DMRG::solve_fock : Accuracy = 2.08166817117217e-17 CheMPS2::DMRG::Symm4RDM( 0 , 1 ) : Elapsed wall time = 0.106611 seconds. Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 2 ). DMRG::solve_fock : Accuracy = 0 DMRG::solve_fock : Accuracy = 6.93889390390723e-18 CheMPS2::DMRG::Symm4RDM( 0 , 2 ) : Elapsed wall time = 0.103581 seconds. Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 0 , 3 ). DMRG::solve_fock : Accuracy = 6.66133814775094e-16 DMRG::solve_fock : Accuracy = 1.38777878078145e-17 CheMPS2::DMRG::Symm4RDM( 1 , 2 ) : Elapsed wall time = 0.107402 seconds. Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 1 , 3 ). DMRG::solve_fock : Accuracy = 4.44089209850063e-16 DMRG::solve_fock : Accuracy = 1.30104260698261e-18 CheMPS2::DMRG::Symm4RDM( 3 , 4 ) : Elapsed wall time = 0.104197 seconds. Created F.4-RDM checkpoint file CheMPS2_f4rdm.h5 at next orbitals ( 4 , 5 ). Info on DMRG::operators rm call to system: 0 CASPT2 : Deviation from pseudocanonical = 0.465905167719224 No file /upb/departments/pc2/scratch/von00005/wouters/cas/c2h3/tmp/CheMPS2_eri_temp.h5 found. CASPT2 : Deviation from pseudocanonical = 1.78587233247656e-15 CASPT2 : Old size V_SD space = 967 CASPT2 : New size V_SD space = 740 CASPT2 : Minimum(diagonal) = -2.17961014365271e+15

maybe my chosen active space is non-sense, producing strong negative number of CASPT2 : Minimum(diagonal) = -6.61370433258261e+15

Bests LUCA

lucamontana commented 8 years ago

Ok now, with this active space :
NACT=2,0,2,0

The srong negative value of the diagonal is damped. CASPT2 : Deviation from pseudocanonical = 0.993575410305736 No file /upb/departments/pc2/scratch/vn05/wouters/cas/c2h3/tmp/CheMPS2_eri_temp.h5 found. CASPT2 : Deviation from pseudocanonical = 1.57810646379993e-15 CASPT2 : Old size V_SD space = 778 CASPT2 : New size V_SD space = 618 CASPT2 : Minimum(diagonal) = -90.2760146298558 CASPT2 : Number of iterations = 330 CASPT2 : Residual norm = 2.34872769474916e-10 CASPT2 : Reference weight = 0.0134815583286516 CASPT2 : E2 [DIAGONAL] = 0.174076835511931 CASPT2 : E2 [NON-VARIATIONAL] = 1.22972514246993 CASPT2 : E2 [VARIATIONAL] = 1.22972514247467 E_CASSCF + E_CASPT2 = E_0 + E_1 + E_2 = -73.7427601731588 No file CheMPS2_DIIS.h5 found.

LUCA

SebWouters commented 8 years ago

Luca,

Two remarks:

(1) You should use a very small davidson tolerance in the last iteration, so put

SWEEP_DVDSON_RTOL=1e-10

(2) For certainty, each time you run a calculation, do a full remove of the checkpoints

rm *.h5

For the NACT = 2, 0, 2, 0 active space I then consistently get:

Info on DMRG::operators rm call to system: 0
CASPT2 : Deviation from pseudocanonical = 0.237732861866205
No file /tmp/CheMPS2_eri_temp.h5 found.
CASPT2 : Deviation from pseudocanonical = 1.38618191645799e-15
CASPT2 : Old size V_SD space  = 778
CASPT2 : New size V_SD space  = 613
CASPT2 : Minimum(diagonal)    = 0.745836369808631
CASPT2 : Number of iterations = 14
CASPT2 : Residual norm        = 2.94994554247292e-10
CASPT2 : Reference weight     = 0.962277550458695
CASPT2 : E2 [DIAGONAL]        = -0.131580850578439
CASPT2 : E2 [NON-VARIATIONAL] = -0.129136741105097
CASPT2 : E2 [VARIATIONAL]     = -0.129136741105487
E_CASSCF + E_CASPT2 = E_0 + E_1 + E_2 = -76.1135934856787
No file CheMPS2_DIIS.h5 found.

Seb

lucamontana commented 8 years ago

Seb,

many thanks for the hints. I was wondering why the energy has increased. I can confirm :

Info on DMRG::operators rm call to system: 0 CASPT2 : Deviation from pseudocanonical = 0.830271447109813 No file /upb/departments/pc2/scratch/vn05/wouters/cas/c2h3/tmp/CheMPS2_eri_temp.h5 found. CASPT2 : Deviation from pseudocanonical = 1.6247090760432e-15 CASPT2 : Old size V_SD space = 778 CASPT2 : New size V_SD space = 613 CASPT2 : Minimum(diagonal) = -65.6101229482121 CASPT2 : Number of iterations = 135 CASPT2 : Residual norm = 4.80313249823074e-10 CASPT2 : Reference weight = 0.96214511271857 CASPT2 : E2 [DIAGONAL] = -0.132562380946592 CASPT2 : E2 [NON-VARIATIONAL] = -0.129210545458441 CASPT2 : E2 [VARIATIONAL] = -0.129210545459559 E_CASSCF + E_CASPT2 = E_0 + E_1 + E_2 = -76.1136619010511 No file CheMPS2_DIIS.h5 found.

Further question :
is CASPT2 correction sensitive to the choice of orbital ordering ?

LUCA

SebWouters commented 8 years ago

The CASPT2 part only depends on whether you use pseudocanonical orbitals or other orbitals (CASPT2_ORBS = P or A respectively). It's the DMRG calculation for which the number of reduced renormalized basis states (SWEEP_STATES) required to obtain decent convergence in the active space depends heavily on the orbital choice and ordering.

SebWouters / CheMPS2

CASPT2 openmp PARALLELIZATION #30

Is this part of the calculation at the very end NOT parallelized ?