SebWouters
commented
8 years ago Hi Luca,
I have the following gradient norms:
run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.876688505054084 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.266382422680337 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.127004291453822 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.0138907822551391 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.0137411766845942 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.00505157845425179 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.00246916813796708 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.00104174755393303 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.000424477134387073 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.000349434678300792 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.000413152555176761 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.000461858296688602 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.000491602045971536 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.000517346745265398 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.000547306824951182 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.000588173016854287 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.000646532353471788 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.0007304923722383 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.000851582917099516 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.00102725313254958 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.00128362638381915 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.00165436642157886 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.00215406655671265 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.00265823907331252 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.00271885360074455 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.00200296887371174 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.00109806172818592 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.000550139115111239 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.000282397438162994 run1:DMRGSCF::construct_gradient : Norm of the gradient = 0.000149867998137465 run1:DMRGSCF::construct_gradient : Norm of the gradient = 8.09810039125512e-05 run1:DMRGSCF::construct_gradient : Norm of the gradient = 4.41060256374387e-05 run1:DMRGSCF::construct_gradient : Norm of the gradient = 2.41045881302051e-05 run1:DMRGSCF::construct_gradient : Norm of the gradient = 1.31938860204241e-05 run1:DMRGSCF::construct_gradient : Norm of the gradient = 7.22707254763987e-06 run1:DMRGSCF::construct_gradient : Norm of the gradient = 3.96012354316257e-06 run1:DMRGSCF::construct_gradient : Norm of the gradient = 2.17033089873161e-06 run1:DMRGSCF::construct_gradient : Norm of the gradient = 1.18959025037342e-06 run1:DMRGSCF::construct_gradient : Norm of the gradient = 6.52027602476887e-07
And I get the following CASSCF, CASPT2 and total energies:
E(CASSCF) = -76.8364734676616
CASPT2 : Deviation from pseudocanonical = 0.454660864489553 No file /tmp/CheMPS2_eri_temp.h5 found. CASPT2 : Deviation from pseudocanonical = 3.42888622394018e-15 CASPT2 : Old size V_SD space = 16900 CASPT2 : New size V_SD space = 16351 CASPT2 : Minimum(diagonal) = 0.0152138472902235 CASPT2 : Number of iterations = 71 CASPT2 : Residual norm = 9.3241389640271e-11 CASPT2 : Reference weight = 0.903166541881302 CASPT2 : E2 [DIAGONAL] = -0.0432267729147062 CASPT2 : E2 [NON-VARIATIONAL] = -0.0440949621872038 CASPT2 : E2 [VARIATIONAL] = -0.044094962186382 E_CASSCF + E_CASPT2 = E_0 + E_1 + E_2 = -76.880568429848
Did you remove all checkpoint files from the previous calculations? ("rm *.h5")
Attached is the full output: run1.txt
Best wishes, Sebastian
lucamontana
Dear Sebastian,
For the production run, I get stuck at this point :
DMRGSCF::construct_gradient : Norm of the gradient = 39.38818667199
with no further development. FCIDUMP is attached : FCIDUMP.zip
Does this run for you smoothly to the end ?
Here the input and output :
Running chemps2 with the following options:
FCIDUMP = FCIDUMP GROUP = cs MULTIPLICITY = 2 NELECTRONS = 11 IRREP = Ap EXCITATION = 0 SWEEP_STATES = [ 20 ] SWEEP_ENERGY_CONV = [ 1e-08 ] SWEEP_MAX_SWEEPS = [ 2 ] SWEEP_NOISE_PREFAC = [ 0.05 ] SWEEP_DVDSON_RTOL = [ 1e-10 ] NOCC = [ 2 ; 1 ] NACT = [ 2 ; 2 ] NVIR = [ 25 ; 8 ] SCF_STATE_AVG = FALSE SCF_DIIS_THR = 0 SCF_GRAD_THR = 1e-06 SCF_MAX_ITER = 100 SCF_ACTIVE_SPACE = no additional rotations CASPT2_CALC = TRUE CASPT2_ORBS = as specified in SCF_ACTIVE_SPACE CASPT2_IPEA = 0 CASPT2_IMAG = 0 CASPT2_CHECKPT = TRUE PRINT_CORR = FALSE TMP_FOLDER = /upb/departments/pc2/scratch/vn05/wouters/cas/c2h3/tmp
NORB = [ 29 , 11 ] NOCC = [ 2 , 1 ] NDMRG = [ 2 , 2 ] NVIRT = [ 25 , 8 ] DMRGSCF::setupStart : Number of variables in the x-matrix = 130
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) = 8 Energy at sites (2, 3) is -52.4503111994477 Stats: nIt(DAVIDSON) = 8 Energy at sites (1, 2) is -52.4643684612664
* Information on left sweep 0 of instruction 0: * Elapsed wall time = 0.012333 seconds * |--> S.join = 9.5e-05 seconds * |--> S.solve = 0.002648 seconds * |--> S.split = 0.000428 seconds * |--> Tensor update = 0.00913 seconds * |--> create = 0.000179 seconds * |--> destroy = 4.2e-05 seconds * |--> disk write = 0.005951 seconds * |--> disk read = 0.002636 seconds * |--> calc = 0.000319 seconds * Disk write bandwidth = 0.0871784285204167 MB/s * Disk read bandwidth = 0.124455221867887 MB/s * Minimum energy = -52.4643684612664 *\ Maximum discarded weight = 0
Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -52.4643684612664 Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -52.4643684612664
* Information on right sweep 0 of instruction 0: * Elapsed wall time = 0.010399 seconds * |--> S.join = 3.6e-05 seconds * |--> S.solve = 0.000261 seconds * |--> S.split = 0.000139 seconds * |--> Tensor update = 0.009945 seconds * |--> create = 0.000172 seconds * |--> destroy = 2.5e-05 seconds * |--> disk write = 0.006904 seconds * |--> disk read = 0.002747 seconds * |--> calc = 9.1e-05 seconds * Disk write bandwidth = 0.0475179555103925 MB/s * Disk read bandwidth = 0.188860148571169 MB/s * Minimum energy = -52.4643684612664 * Maximum discarded weight = 0 * Energy difference with respect to previous leftright sweep = 52.4643684612664
Stats: nIt(DAVIDSON) = 1 Energy at sites (2, 3) is -52.4643684612664 Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -52.4643684612664
* Information on left sweep 1 of instruction 0: * Elapsed wall time = 0.010106 seconds * |--> S.join = 4e-05 seconds * |--> S.solve = 0.000271 seconds * |--> S.split = 0.000158 seconds * |--> Tensor update = 0.009622 seconds * |--> create = 0.000174 seconds * |--> destroy = 3.5e-05 seconds * |--> disk write = 0.006844 seconds * |--> disk read = 0.00245 seconds * |--> calc = 0.000115 seconds * Disk write bandwidth = 0.075803452385301 MB/s * Disk read bandwidth = 0.133903659119898 MB/s * Minimum energy = -52.4643684612664 *\ Maximum discarded weight = 0
Stats: nIt(DAVIDSON) = 1 Energy at sites (0, 1) is -52.4643684612664 Stats: nIt(DAVIDSON) = 1 Energy at sites (1, 2) is -52.4643684612664
* Information on right sweep 1 of instruction 0: * Elapsed wall time = 0.010087 seconds * |--> S.join = 4e-05 seconds * |--> S.solve = 0.000277 seconds * |--> S.split = 0.000117 seconds * |--> Tensor update = 0.009637 seconds * |--> create = 0.000171 seconds * |--> destroy = 3.7e-05 seconds * |--> disk write = 0.006625 seconds * |--> disk read = 0.002712 seconds * |--> calc = 9e-05 seconds * Disk write bandwidth = 0.0495190890330189 MB/s * Disk read bandwidth = 0.191297502995944 MB/s * Minimum energy = -52.4643684612664 * 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 = -52.4643684612664 * Minimum energy encountered during the last sweep = -52.4643684612664 *\ Maximum discarded weight during the last sweep = 0
* 2-RDM and Correlations calculation *
N(N-1) = 20 Double trace of DMRG 2-RDM = 20 Econst + 0.5 * trace(2DM-A * Ham) = -52.4643684612664 NOON of irrep Ap = [ 1.00000012208089 , 5.82126944224937e-05 ]. NOON of irrep App = [ 1.99999805028893 , 1.99994361493576 ]. Single-orbital entropies (Hamiltonian index order is used!) = [ 0.805645305255204 , 1.09467811016217 , 0.000326680798038596 , 6.77546791961997e-05 ]. Idistance(0) = 1.20757014030603 Idistance(1) = 1.20809502426363 Idistance(2) = 1.20924174944415
* Timing information 2-RDM and Correlations *
* Elapsed wall time = 0.043281 seconds * |--> MPS gauge change = 0.000236 seconds * |--> Diagram calc = 0.00043 seconds * |--> Tensor update = 0.042511 seconds * |--> create = 0.000664 seconds * |--> destroy = 0.000161 seconds * |--> disk write = 0.029186 seconds * |--> disk read = 0.011963 seconds * |--> calc = 0.00051 seconds * Disk write bandwidth = 0.0925377120558658 MB/s *\ Disk read bandwidth = 0.225763242001379 MB/s
Info on DMRG::operators rm call to system: 0 DMRGSCF::construct_gradient : Norm of the gradient = 39.38818667199
Best wishes LUCA