[DFTB-Plus-User] compile DFTB+ for AMD opteron processors

[chy5603293]

Dear B�lint,

I have complied the DFTB+ source code using intel compiler in my linux server. My linux server has 32  AMD Opteron processors. However, the efficency is lower than the server with 8 Intel processors. Could you give me some advices for improving the efficency of this architecture?

I have also tried using PGI compiler for this architecture. But while runing make install, there was a problem:

make[1]: *** [type_geometry_hsd.o] Error 2
rm md_integrator.f90 slako_eq_grid.f90 short_gamma.f90 spin.f90 geoopt.f90 disp_common.f90 tokenreader.f90 intrinsicpr.f90 formatout.f90 bisection.f90 inputdata_.f90 fifo.f90 ranlux.f90 rep_poly.f90 memman.f90 diis_mixer.f90 sort.f90 md_common.f90 coulomb.f90 type_geometry.f90 shift.f90 dftb_pls_u.f90 eigensolver.f90 andersen_thermostat.f90 extcharge.f90 dispersion.f90 orbital_equiv.f90 xmlutils.f90 qm.f90 sk.f90 wrapped_pointers.f90 ext_erfc.f90 linmin.f90 accuracy.f90 mixer_adt.f90 general_list.f90 disp_uff_data.f90 hsdparser.f90 lapackroutines.f90 eigenvects.f90 type_geometry_hsd.f90 linkedlist.f90 velocity_verlet.f90 charmanip.f90 hsdutils.f90 energies.f90 scc.f90 disp_slaterkirkwood.f90 unitconversion.f90 potentials.f90 broyden_mixer.f90 mainio.f90 message.f90 blasroutines.f90 thermostat.f90 nonscc.f90 numericalDerivs.f90 populations.f90 periodic.f90 hsdutils2.f90 temp_profile.f90 oldcompat.f90 slako_cont.f90 charge_constraints.f90 berendsen_thermostat.f90 simple_algebra.f90 initprogram.f90 stringlist.f90 rep_spline.f90 disp_uff.f90 common_types.f90 dummy_thermostat.f90 conjgrad.f90 sparse2dense.f90 scc_init.f90 simple_mixer.f90 stepdesc.f90 rep_cont.f90 allocate.f90 fileid.f90 angmomentum.f90 constants.f90 interpolation.f90 anderson_mixer.f90
make[1]: Leaving directory `/home/hycheng/opt/dftb+_1.1_src/prg_dftb/_obj_x86_64-linux-pgi'
make: *** [_obj_x86_64-linux-pgi] Error 2

My /sysmakes/make.x86_64-linux-pgi file reads as
# -*- makefile -*-############################################################################# System dependent Makefile options for# Portland group compiler############################################################################# Fortran 90 compilerFC90 = pgf95# Options for the Fortran 90 compiler FC90OPT = -O2 -mp# Preprocessor (leave empty, if the compiler has a built in preprocessor)CPP = cpp -traditional# Options for preprocessingCPPOPT = -DDEBUG=$(DEBUG) -DEXTERNALERFC# Postprocessing of the preprocessor output (add-on pipe)CPPPOST = $(ROOT)/utils/fpp/fpp.sh noln2# LinkerLN = $(FC90)# Linker optionsLNOPT = $(FC90OPT)# Override options for different DEBUG modesifeq ($(DEBUG),1)    FC90OPT = -gendififeq ($(DEBUG),2)    FC90OPT = -gendififeq ($(DEBUG),3)    FC90OPT = -g # -CBendif# Library options in generalMKL_LIBDIR = /opt/pgi/linux86-64/11.3/libLIBOPT = -L$(MKL_LIBDIR)# How to link specific librariesLIB_BLAS   = -libblas.aLIB_LAPACK = -liblapack.aIt will great if somehow help to solve this out.Best regrads,Chen
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