<html><head></head><body><div style="color:#000; background-color:#fff; font-family:bookman old style, new york, times, serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1489587931131_4387"><br></div><div id="yui_3_16_0_ym19_1_1489587931131_4390">Dear List</div><div id="yui_3_16_0_ym19_1_1489587931131_4391"><br id="yui_3_16_0_ym19_1_1489587931131_4392"></div><div id="yui_3_16_0_ym19_1_1489587931131_4393">I was compiling the new dftb 1.3.1 version with GCC (5.4.1) and ifort (intel parallel_studio_xe_2016_update3).</div><div id="yui_3_16_0_ym19_1_1489587931131_4394"><br id="yui_3_16_0_ym19_1_1489587931131_4395"></div><div id="yui_3_16_0_ym19_1_1489587931131_4396">Both the binarys are OK, but for the Time Dependent DFTB calculations, these binaries are NOT giving consistent result (it is also true for the 1.3.0 version):</div><div id="yui_3_16_0_ym19_1_1489587931131_4397"><br id="yui_3_16_0_ym19_1_1489587931131_4398"></div><div id="yui_3_16_0_ym19_1_1489587931131_4399">For example, I ran NO example (as you can see in the autotest folder...), and both the ifort and gcc binaries give the SAME</div><div id="yui_3_16_0_ym19_1_1489587931131_4400">values for the SCC, as:</div><div id="yui_3_16_0_ym19_1_1489587931131_4401"><br id="yui_3_16_0_ym19_1_1489587931131_4402"></div><div id="yui_3_16_0_ym19_1_1489587931131_4403">>> Charges saved for restart in charges.bin</div><div id="yui_3_16_0_ym19_1_1489587931131_4404"><br id="yui_3_16_0_ym19_1_1489587931131_4405"></div><div id="yui_3_16_0_ym19_1_1489587931131_4406"> Total Energy:                      -5.6213762107 H         -152.9654 eV</div><div id="yui_3_16_0_ym19_1_1489587931131_4407"> Total Mermin free energy:          -5.6215518162 H         -152.9702 eV</div><div id="yui_3_16_0_ym19_1_1489587931131_4408"><br id="yui_3_16_0_ym19_1_1489587931131_4409"></div><div id="yui_3_16_0_ym19_1_1489587931131_4410">But if you compare, TDDFTB files, say, EXC.DAT file, it differs!</div><div id="yui_3_16_0_ym19_1_1489587931131_4411"><br id="yui_3_16_0_ym19_1_1489587931131_4412"></div><div id="yui_3_16_0_ym19_1_1489587931131_4413">gcc EXC.DAT------------------------------------------<span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4414">                                    </span>ifort EXC.DAT --------------------------------------------</div><div id="yui_3_16_0_ym19_1_1489587931131_4415"><span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4416">                                                              </span></div><div id="yui_3_16_0_ym19_1_1489587931131_4417"><span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4418">                                                                </span></div><div id="yui_3_16_0_ym19_1_1489587931131_4419">     w [eV]       Osc.Str.         Transition         Weight      KS [eV]    D<S*S><span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4420">        </span>w [eV]       Osc.Str.         Transition         Weight      KS [eV]    D<S*S></div><div id="yui_3_16_0_ym19_1_1489587931131_4421"><span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4422">                                                            </span> </div><div id="yui_3_16_0_ym19_1_1489587931131_4423"><br id="yui_3_16_0_ym19_1_1489587931131_4424"></div><div id="yui_3_16_0_ym19_1_1489587931131_4425"><span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4426">                                                         </span> </div><div id="yui_3_16_0_ym19_1_1489587931131_4427">      7.478       0.0020987        3   ->     7        0.578       8.534     1.703<span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4428">       </span> 7.478       0.0020987        3   ->     6        0.486       8.534     1.703</div><div id="yui_3_16_0_ym19_1_1489587931131_4429">      7.772       0.0000000        5   ->     6        1.000       7.772     0.054<span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4430">      </span> 7.772       0.0000000        5   ->     6        1.000       7.772     0.712</div><div id="yui_3_16_0_ym19_1_1489587931131_4431">      7.772       0.0000000        5   ->     7        1.000       7.772     0.945<span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4432">      </span> 7.772       0.0000000        5   ->     7        1.000       7.772     0.287</div><div id="yui_3_16_0_ym19_1_1489587931131_4433">      7.793       0.0000000        5   ->     6        0.838       7.793     0.999<span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4434">      </span> 7.793       0.0000000        5   ->     6        0.730       7.793     0.999</div><div id="yui_3_16_0_ym19_1_1489587931131_4435">      7.793       0.0000000        5   ->     7        0.838       7.793     0.999<span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4436">      </span> 7.793       0.0000000        5   ->     7        0.730       7.793     0.999</div><div id="yui_3_16_0_ym19_1_1489587931131_4437">      8.534       0.0000000        4   ->     7        0.987       8.534     0.999<span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4438">      </span> 8.534       0.0000000        4   ->     7        0.734       8.534     0.999</div><div id="yui_3_16_0_ym19_1_1489587931131_4439">      8.534       0.0000000        4   ->     6        0.821       8.534     0.999<span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4440">      </span> 8.534       0.0000000        3   ->     7        0.690       8.534     0.999</div><div id="yui_3_16_0_ym19_1_1489587931131_4441">      8.534       0.0000000        3   ->     6        0.996       8.534     0.999<span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4442">      </span> 8.534       0.0000000        3   ->     7        0.727       8.534     0.999</div><div id="yui_3_16_0_ym19_1_1489587931131_4443">      8.636       0.0000000        3   ->     6        0.623       8.636     0.500<span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4444">      </span> 8.636       0.0000000        3   ->     6        0.922       8.636     0.963</div><div id="yui_3_16_0_ym19_1_1489587931131_4445">      8.636       0.0000000        4   ->     6        0.990       8.636     0.005<span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4446">      </span> 8.636       0.0000000        4   ->     7        0.963       8.636     0.088</div><div id="yui_3_16_0_ym19_1_1489587931131_4447">      8.636       0.0000000        3   ->     7        0.987       8.636     0.993<span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4448">      </span> 8.636       0.0000000        3   ->     6        0.749       8.636     0.447</div><div id="yui_3_16_0_ym19_1_1489587931131_4449">     11.652       0.4997199        3   ->     6        0.600       8.636    -0.231<span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4450">      </span>11.652       0.4997199        3   ->     7        0.633       8.636    -0.231</div><div id="yui_3_16_0_ym19_1_1489587931131_4451">     13.175       0.0000000        2   ->     7        0.807      13.175     0.999<span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4452">      </span>13.175       0.0000000        2   ->     7        0.992      13.175     0.999</div><div id="yui_3_16_0_ym19_1_1489587931131_4453">     13.175       0.0000000        2   ->     6        0.807      13.175     0.999<span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4454">      </span>13.175       0.0000000        2   ->     6        0.992      13.175     0.999</div><div id="yui_3_16_0_ym19_1_1489587931131_4455">     13.244       0.0000000        2   ->     6        0.973      13.244     0.046<span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4456">      </span>13.244       0.0000000        2   ->     6        0.884      13.244     0.995</div><div id="yui_3_16_0_ym19_1_1489587931131_4457">     13.244       0.0000000        2   ->     7        0.973      13.244     0.953<span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4458">      </span>13.244       0.0000000        2   ->     7        0.884      13.244     0.004</div><div id="yui_3_16_0_ym19_1_1489587931131_4459">     24.369       0.0000000        1   ->     7        1.000      24.369     0.999<span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4460">      </span>24.369       0.0000000        1   ->     6        1.000      24.369     0.999</div><div id="yui_3_16_0_ym19_1_1489587931131_4461">     24.369       0.0000000        1   ->     6        1.000      24.369     0.999<span style="white-space:pre-wrap;" id="yui_3_16_0_ym19_1_1489587931131_4462">      </span>24.369       0.0000000        1   ->     7        1.000      24.369     0.999</div><div id="yui_3_16_0_ym19_1_1489587931131_4463"><br id="yui_3_16_0_ym19_1_1489587931131_4464"></div><div id="yui_3_16_0_ym19_1_1489587931131_4465">For brevity I am NOT showing a full comparison of other files (see below for the attachement for SPX and TRA files generated by gcc and ifort binaries).</div><div id="yui_3_16_0_ym19_1_1489587931131_4466"><br id="yui_3_16_0_ym19_1_1489587931131_4467"></div><div id="yui_3_16_0_ym19_1_1489587931131_4468">I suspect that it is because of ARPACK libraries. </div><div id="yui_3_16_0_ym19_1_1489587931131_4469">In both cases I compiled ARPACK source (ofcourse with Patch for updating ) with  GCC and IFORT (using default settings).</div><div id="yui_3_16_0_ym19_1_1489587931131_4470"><br id="yui_3_16_0_ym19_1_1489587931131_4471"></div><div id="yui_3_16_0_ym19_1_1489587931131_4472">My Linux is SuSE 13.2 32 bit; and for GCC version of binary I use SuSE's <lapack , atlas , f77blas , cblas , atlas > static libraries, and for IFORT version I use, </div><div id="yui_3_16_0_ym19_1_1489587931131_4473">libmkl_intel.a libmkl_intel_thread.a libmkl_core.a apart from the ARPACK .a file compiled by the ifort/gcc.</div><div id="yui_3_16_0_ym19_1_1489587931131_4474"><br id="yui_3_16_0_ym19_1_1489587931131_4475"></div><div id="yui_3_16_0_ym19_1_1489587931131_4476">My Final make shows:</div><div id="yui_3_16_0_ym19_1_1489587931131_4477"><br id="yui_3_16_0_ym19_1_1489587931131_4478"></div><div id="yui_3_16_0_ym19_1_1489587931131_4479">gfortran -fopenmp -o dftb+ dftb+.o shift.o accuracy.o common_types.o allocate.o geoopt.o conjgrad.o linmin.o constants.o diis.o diis_mixer.o lapackroutines.o lapack.o message.o stepdesc.o mainio.o sparse2dense.o memman.o periodic.o sort.o bisection.o linkedlist.o simple_algebra.o blasroutines.o blas.o fifo.o fileid.o charmanip.o linresp.o nonscc.o sk.o slako_cont.o slako_eq_grid.o interpolation.o scc.o coulomb.o error_function.o extcharge.o charge_constraints.o short_gamma.o linresp_grad.o qm.o taggedout.o linresp_common.o arpack.o eigensolver.o initprogram.o stressTensor.o rep_cont.o rep_poly.o rep_spline.o dummy_thermostat.o md_common.o ranlux.o dispersions.o disp_uff_data.o disp_slaterkirkwood.o disp_common.o dispersion_iface.o disp_uff.o disp_dftd3.o dftd3.o orbital_equiv.o nhc_thermostat.o energies.o temp_profile.o simple_mixer.o numericalDerivs.o thirdorder.o charges.o thermostat.o berendsen_thermostat.o andersen_thermostat.o spin.o broyden_mixer.o md_integrator.o velocity_verlet.o inputdata_.o ipisocket.o fsockets.o logger.o optarg.o xlbomd.o ext_lagrangian.o type_geometry.o etemp.o hermite.o fact.o intrinsicpr.o mixer_adt.o anderson_mixer.o scc_init.o dftb_pls_u.o populations.o constraints.o angmomentum.o potentials.o formatout.o xmlf90.o eigenvects.o parser.o stringlist.o hsdutils2.o hsdparser.o xmlutils.o hsdutils.o tokenreader.o unitconversion.o general_list.o oldcompat.o wrapped_pointers.o type_geometry_hsd.o old_sk_data.o densitymatrix.o pipekmezey.o repulsive.o spinorbit.o forces.o  -L./_dir_extlib_xmlf90 -lxmlf90  -L./_dir_extlib_fsockets -lfsockets  -L/usr/lib -llapack -L/usr/lib/atlas -lf77blas -lcblas -latlas libarpack_lingcc5.4.1.a  -L./_dir_extlib_dftd3 -ldftd3 -lgomp</div><div id="yui_3_16_0_ym19_1_1489587931131_4480"><br id="yui_3_16_0_ym19_1_1489587931131_4481"></div><div id="yui_3_16_0_ym19_1_1489587931131_4482"><br id="yui_3_16_0_ym19_1_1489587931131_4483"></div><div id="yui_3_16_0_ym19_1_1489587931131_4484">[NOTE: lapack/blas/atlas is supplied by SUSE]</div><div id="yui_3_16_0_ym19_1_1489587931131_4485"><br id="yui_3_16_0_ym19_1_1489587931131_4486"></div><div id="yui_3_16_0_ym19_1_1489587931131_4487">********************************************************************************</div><div id="yui_3_16_0_ym19_1_1489587931131_4488"><br id="yui_3_16_0_ym19_1_1489587931131_4489"></div><div id="yui_3_16_0_ym19_1_1489587931131_4490"><br id="yui_3_16_0_ym19_1_1489587931131_4491"></div><div id="yui_3_16_0_ym19_1_1489587931131_4492">ifort -static -o dftb+ dftb+.o shift.o accuracy.o common_types.o allocate.o geoopt.o conjgrad.o linmin.o constants.o diis.o diis_mixer.o lapackroutines.o lapack.o message.o stepdesc.o mainio.o sparse2dense.o memman.o periodic.o sort.o bisection.o linkedlist.o simple_algebra.o blasroutines.o blas.o fifo.o fileid.o charmanip.o linresp.o nonscc.o sk.o slako_cont.o slako_eq_grid.o interpolation.o scc.o coulomb.o error_function.o extcharge.o charge_constraints.o short_gamma.o linresp_grad.o qm.o taggedout.o linresp_common.o arpack.o eigensolver.o initprogram.o stressTensor.o rep_cont.o rep_poly.o rep_spline.o dummy_thermostat.o md_common.o ranlux.o dispersions.o disp_uff_data.o disp_slaterkirkwood.o disp_common.o dispersion_iface.o disp_uff.o disp_dftd3.o dftd3.o orbital_equiv.o nhc_thermostat.o energies.o temp_profile.o simple_mixer.o numericalDerivs.o thirdorder.o charges.o thermostat.o berendsen_thermostat.o andersen_thermostat.o spin.o broyden_mixer.o md_integrator.o velocity_verlet.o inputdata_.o ipisocket.o fsockets.o logger.o optarg.o xlbomd.o ext_lagrangian.o type_geometry.o etemp.o hermite.o fact.o intrinsicpr.o mixer_adt.o anderson_mixer.o scc_init.o dftb_pls_u.o populations.o constraints.o angmomentum.o potentials.o formatout.o xmlf90.o eigenvects.o parser.o stringlist.o hsdutils2.o hsdparser.o xmlutils.o hsdutils.o tokenreader.o unitconversion.o general_list.o oldcompat.o wrapped_pointers.o type_geometry_hsd.o old_sk_data.o densitymatrix.o pipekmezey.o repulsive.o spinorbit.o forces.o  -L./_dir_extlib_xmlf90 -lxmlf90  -L./_dir_extlib_fsockets -lfsockets    -L/home/krishnamohan/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/ia32_lin -Wl,--start-group -lmkl_intel -lmkl_intel_thread -lmkl_core -Wl,--end-group  libarpack_linifort16.a  -L./_dir_extlib_dftd3 -ldftd3 -liomp5</div><div id="yui_3_16_0_ym19_1_1489587931131_4493"><br id="yui_3_16_0_ym19_1_1489587931131_4494"></div><div id="yui_3_16_0_ym19_1_1489587931131_4495">Also using ARPACK's example(TEST) Fortran files, I checked both of my GCC and IFORT ARPACK libraries and it give SAME result as one can expected!</div><div id="yui_3_16_0_ym19_1_1489587931131_4496"><br id="yui_3_16_0_ym19_1_1489587931131_4497"></div><div id="yui_3_16_0_ym19_1_1489587931131_4498">So I really wonder what is really happening inside the dftb's TD-DFTB part ?</div><div id="yui_3_16_0_ym19_1_1489587931131_4499"><br id="yui_3_16_0_ym19_1_1489587931131_4500"></div><div id="yui_3_16_0_ym19_1_1489587931131_4501">I really think that it is not the case of 32 bit machine or using SuSE's default ATLAS/BLAS libraries.</div><div id="yui_3_16_0_ym19_1_1489587931131_4502"><br id="yui_3_16_0_ym19_1_1489587931131_4503"></div><div id="yui_3_16_0_ym19_1_1489587931131_4504">If someone can give an information it will be very useful.</div><div id="yui_3_16_0_ym19_1_1489587931131_4505"><br id="yui_3_16_0_ym19_1_1489587931131_4506"></div><div id="yui_3_16_0_ym19_1_1489587931131_4507">With thanks in advance</div><div id="yui_3_16_0_ym19_1_1489587931131_4508"><br id="yui_3_16_0_ym19_1_1489587931131_4509"></div><div id="yui_3_16_0_ym19_1_1489587931131_4510">Dr. Krishna Mohan G P</div><div id="yui_3_16_0_ym19_1_1489587931131_4511"><br id="yui_3_16_0_ym19_1_1489587931131_4512"></div><div id="yui_3_16_0_ym19_1_1489587931131_4513">________________________________________________________________________________</div><div id="yui_3_16_0_ym19_1_1489587931131_4514"><br id="yui_3_16_0_ym19_1_1489587931131_4515"></div><div id="yui_3_16_0_ym19_1_1489587931131_4516">dftb_in.hsd, gccEXC, gccSPX, gccTRA are saved in:</div><div id="yui_3_16_0_ym19_1_1489587931131_4517"><br id="yui_3_16_0_ym19_1_1489587931131_4518"></div><div id="yui_3_16_0_ym19_1_1489587931131_4519">https://drive.google.com/file/d/0Bxq8JRPh0W1UZlVjNm5tRkU3U00/view?usp=sharing</div><div id="yui_3_16_0_ym19_1_1489587931131_4520"><br id="yui_3_16_0_ym19_1_1489587931131_4521"></div><div id="yui_3_16_0_ym19_1_1489587931131_4522">https://drive.google.com/file/d/0Bxq8JRPh0W1UVHZQa1FCM0dMSDQ/view?usp=sharing</div><div id="yui_3_16_0_ym19_1_1489587931131_4523"><br id="yui_3_16_0_ym19_1_1489587931131_4524"></div><div id="yui_3_16_0_ym19_1_1489587931131_4525">https://drive.google.com/file/d/0Bxq8JRPh0W1UVUtfZHRnMkJsZTQ/view?usp=sharing</div><div id="yui_3_16_0_ym19_1_1489587931131_4526"><br id="yui_3_16_0_ym19_1_1489587931131_4527"></div><div id="yui_3_16_0_ym19_1_1489587931131_4528">https://drive.google.com/file/d/0Bxq8JRPh0W1UMmRVclViN0JLTDg/view?usp=sharing</div><div id="yui_3_16_0_ym19_1_1489587931131_4529"><br id="yui_3_16_0_ym19_1_1489587931131_4530"></div><div id="yui_3_16_0_ym19_1_1489587931131_4531">Also, the ifortEXC, ifortSPX and ifort TRA are saved in:</div><div id="yui_3_16_0_ym19_1_1489587931131_4532"><br id="yui_3_16_0_ym19_1_1489587931131_4533"></div><div id="yui_3_16_0_ym19_1_1489587931131_4534">https://drive.google.com/file/d/0Bxq8JRPh0W1UOEl2YUR2ZUxGWnc/view?usp=sharing</div><div id="yui_3_16_0_ym19_1_1489587931131_4535"><br id="yui_3_16_0_ym19_1_1489587931131_4536"></div><div id="yui_3_16_0_ym19_1_1489587931131_4537">https://drive.google.com/file/d/0Bxq8JRPh0W1UNWZFR2x3LU5IYWs/view?usp=sharing</div><div id="yui_3_16_0_ym19_1_1489587931131_4538"><br id="yui_3_16_0_ym19_1_1489587931131_4539"></div><div id="yui_3_16_0_ym19_1_1489587931131_4540">https://drive.google.com/file/d/0Bxq8JRPh0W1UN2VJblVPR0g5UFE/view?usp=sharing</div><div id="yui_3_16_0_ym19_1_1489587931131_4541"><br id="yui_3_16_0_ym19_1_1489587931131_4542"></div><div id="yui_3_16_0_ym19_1_1489587931131_4543">_______________________________________________________________</div><div dir="ltr" id="yui_3_16_0_ym19_1_1489587931131_4544"><br id="yui_3_16_0_ym19_1_1489587931131_4545"></div></div></body></html>