[CPMD-list] Problem with the USPP
Magali Benoit
Magali.BENOIT at ldv.univ-montp2.fr
Mon Feb 24 15:37:25 CET 2003
Dear all,
I am using CPMD 3.5.3 with the ultra soft pseudopotentials generated with
the uspp package. Everything seems to work fine except that on
Hitachi-SR8000,
the calculations with the USPP and a cutoff of 25 Ry are 4 times longer than
the same calculations with TM pseudos and a cutoff of 55 Ry !!!
The problem does not exist on IBM sp3 and sp4.
Does anyone have a suggestion where this problem could come from?
I include the makefile used to compile the code on the Hitachi-SR8000.
Thank you in advance for your help,
Magali Benoit
#----------------------------------------------------------------------------
# Makefile for cpmd.x (plane wave electronic calculation)
# Configuration: HITACHI-SR8000
# Creation of Makefile: Jan 20 2003
# on HI-UX/MPP sr8000.lrz-muenchen.de 03-07 0 SR8000
# Author: h069zaa
#----------------------------------------------------------------------------
#
SHELL = /bin/sh
#
#--------------- Default Configuration for HITACHI-SR8000 ---------------
SRC = .
DEST = .
BIN = .
#QMMM_FLAGS = -D__QMECHCOUPL
#QMMM_LIBS = -L. -lmm
FFLAGS = \
-W0,"opt(o(ss),scope(0)),mp(procnum(8)),opt(split(0),rapidcall(0))" \
-W0,"pvec(pvfunc(0)),list(e(4)),langlvl(intptr(1),conti199(1))" \
-nolimit -64 -I/usr/mpi/include
LFLAGS = -parallel -64 +BTLB -L/usr/lib/LAPACK/lib64 -L/usr/lib/BLAS/lib64 \
-L/usr/mpi/lib/lib64 -llapack -lblas -lfmpi -lmpi -lf90c
$(QMMM_LIBS)
CFLAGS = -64 -D__SR8000
CPP = cpp -PC
CPPFLAGS = -D__SR8000 -DPOINTER8 -D__NOINT8 -DPARALLEL -D__VECTOR \
-DFFT_DEFAULT -DLAPACK -DMP_LIBRARY=__MPI -DMALLOC8
CC = mpicc -c -O
FC = mpif90 -c -i,P
LD = mpif90
AR = /usr/bin/ar -r
#----------------------------------------------------------------------------
#
# LIST OF FILES
#
OBJECTS = $(OBJ_AL) $(OBJ_WF) $(OBJ_GM) $(OBJ_MD) $(OBJ_KS) \
$(OBJ_VA) $(OBJ_PP) $(OBJ_VD) $(OBJ_NC) $(OBJ_PA) \
$(OBJ_IS) $(OBJ_ST) $(OBJ_SY) $(OBJ_AT) $(OBJ_LA) \
$(OBJ_KP) $(OBJ_PI) $(OBJ_CL) $(OBJ_PE) $(OBJ_KD) \
$(OBJ_MM) $(INTERFACE_OBJECTS)
OBJ_AL = cpmd.o softex.o envir.o setcnst.o control.o \
control_def.o control_pri.o control_bcast.o control_test.o \
header.o inscan.o memory.o freem.o readsr.o timer.o \
ttimp.o timec.o stopgm.o util.o dftin.o sysin.o ratom.o \
recpnew.o ghermit.o detsp.o coninp.o prmem.o setsys.o \
genxc.o setsc.o numpw.o cry.o latgen.o recips.o \
functionals.o lsd_func.o rinit.o rinforce.o fftprp.o \
rggen.o formf.o rnlset.o ylmr.o glopar.o rnlin.o sort.o \
radin.o bessm.o ylmr2.o pbc.o ortho.o finalp.o forcep.o \
rhopri.o phfac.o wrener.o rrane.o ranp.o rinitwf.o mltfft.o \
wrgeo.o rnlsm1.o rnlsm2.o fft.o ffts.o fftsg.o forces.o lowdin.o \
rgs.o rgsvan.o atomwf.o atrho.o xcener.o graden.o gcener.o \
hesele.o noforce.o rhoofr.o vpsi.o nlforce.o rotate.o \
hnlmat.o ovlap.o dotp.o fnonloc.o gsize.o csize.o rscpot.o \
csmat.o ksmat.o vofrho.o vofrhoa.o vofrhob.o vofrhoh.o \
vofrhot.o initclust.o jacobi.o rnlrh.o rnlfor.o \
potfor.o ppener.o reigs.o geofile.o rpiiint.o eicalc.o testex.o \
densto.o proja.o atoms.o fitpack.o wv30.o rv30.o wr30wfn.o \
setbasis.o gfft.o fftchk.o nfunc.o gcxctbl.o \
rhoofr_c.o jacobi_c.o velocitinp.o setirec.o compress.o
interp3d.o \
ptheory.o clinbcg.o elstpo.o exterp.o mulliken.o espchg.o \
atomc.o eextern.o interpt.o egointer.o fileopen.o scratch.o \
forcedr.o initrun.o ldos.o fnlalloc.o dqgalloc.o anneal.o \
ylmr3.o rnlsm.o vofrhos.o get_addr.o teststore.o loadse.o
rnlsmd.o \
wfnio.o density_functionals.o
#WaveFunctions optimization
OBJ_WF = wfopts.o rwfopt.o updwf.o odiis.o pcgrad.o
#GeoMetry optimisation
OBJ_GM = gmopts.o rgmopt.o fstart.o struc.o empfor.o puttau.o constr.o \
rrfo.o rbfgs.o rgdiis.o sdion.o hessin.o hessout.o hessup.o \
dum2.o detdof.o cnstfc.o fixcom.o cnstpr.o moverho.o elf.o
lsd_elf.o
#Molecular Dynamics
OBJ_MD = mdpt.o mdmain.o dynit.o shake.o rattle.o resetac.o dispp.o
nosalloc.o \
noseinit.o nospinit.o noseng.o nosepa.o noseup.o enosmove.o
pnosmove.o \
ekinpp.o freqs.o printave.o printp.o rekine.o rinvel.o rscvp.o \
rscve.o deort.o quenbo.o velupa.o velupi.o posupa.o posupi.o
rortog.o \
rortv.o crotwf.o noscinit.o prpcnosmove.o prpcmove.o
prpnosmove.o \
prcnosmove.o ddipo.o opeigr.o sample.o sd_wannier.o \
wannier_center.o wannier_print.o purge.o wc_dos.o fusion.o
mdshop.o
#Kohn-Sham energies
OBJ_KS = davidson.o ksdiag.o vgsortho.o hpsi.o spsi.o \
gsortho.o rhov1.o
#Vibrational Analysis
OBJ_VA = secdpt.o secder.o sdlinres.o sd_ii.o sd_loc2.o sd_nl2.o
rnlsm_2d.o \
nl_res.o sd_loc.o sd_nl.o rho1ofr.o v1ofrho1.o lr_force.o \
opt_lr.o lr_upd.o dd_xc.o eind_ii.o eind_loc.o eind_nl.o lr_in.o \
lr_xcpot.o lr_ortho.o lr_pcg.o canon.o
#ProPerties calculations
OBJ_PP = proppt.o prowfn.o dipo.o lodipo.o exdipo.o cmaos.o difrho.o \
conduct.o polarise.o calc_pij.o localize.o jrotation.o \
orbhard.o ohfd.o ohlr.o specpt.o td_dav.o td_nhdav.o lr_diag.o \
vhk.o gettrans.o rho1pri.o rw_linres.o td_force.o tdnlfor.o \
td_pcg.o orbrot.o vtd2.o stcop.o
#PErturbation theory
OBJ_PE = h0psi1_p.o v1ofrho_p.o fnonloc_p.o do_gga_p.o\
mddiag-interaction_p.o gndstate_p.o legendre_p.o \
interaction_p.o rotate_my_wannier_p.o BYLM_p.o \
hess_eta_p.o inr_dr.o lanc_phon_p.o \
dmudn_p.o hesele_p.o do_perturbation_p.o \
pcgrad_p.o rnlsm_p.o vpsi_p.o perturbation_p.o \
eigensystem_p.o phonons_p.o rwfopt_p.o d_mat_p.o \
updwf_p.o forces_p.o rhoofr_p.o raman_p.o opeigr_p.o \
nmr_p.o nmr_util_p.o nmr_chi_p.o nmr_shift_p.o nmr_current_p.o \
nmr_para_p.o \
hardness_p.o respin_p.o response_p.o
#VanderbilD pseudopotentials
OBJ_VD = readvan.o aainit.o vdbinit.o rhov.o qvan1.o qvan2.o \
newd.o rnlfl.o augchg.o readvdb.o
#Non-linear Core correction
OBJ_NC = nlccset.o copot.o corec.o cofor.o nlccstr.o
#PArallel work
OBJ_PA = startpa.o loadpa.o sumfnl.o glosum.o summat.o my_para.o \
glomax.o glomin.o groups.o
#ISolated system
OBJ_IS = hipin.o hip.o mtin.o
#STress tensor calculation
OBJ_ST = stress.o vlocst.o htrstr.o xcstr.o drhov.o \
nlsl.o nlsm1_s.o dqvan2.o dylmr.o ffsum.o qrada_s.o \
totstr.o putbet.o ranc.o newcell.o sdcell.o prpt.o prcpmd.o \
npt_md.o
#SYmmetry
OBJ_SY = symmetry.o chksym.o symtrz.o multtb.o molsym.o
#ATomic
OBJ_AT = lsfbtr.o
#LAnczos diagonalisation
OBJ_LA = friesner.o friesner_c.o ehpsi.o rrandd.o updrho.o anderson.o \
adjmu.o forces_diag.o mddiag.o extrap.o bogol.o calc_alm.o \
vbeta.o rhodiis.o rwswap.o frsblk.o frsblk_c.o \
mixing_r.o mixing_g.o broyden.o
#KPoints
OBJ_KP = enbandpri.o rkpnt.o k290.o k290_2.o kpclean.o
#Path Integral
OBJ_PI = pi_cntl.o pi_init.o pi_mdpt.o pi_wf.o pi_md.o pi_diag.o \
rreadf.o repgen.o \
fharm.o global.o stagetrans.o pinmtrans.o getfu.o getfnm.o \
getgyr.o getcor.o prtgyr.o evirial.o wr_temps.o
#KdP Theory
OBJ_KD = kdp_diag.o kdp_prep.o kdp_rho.o kdp_stress_kin.o kdpoints.o \
rhoofr_kdp.o
#QMMM Code
OBJ_MM = mm_detsp.o mm_init.o mm_dim.o mm_qmmm_forcedr.o \
mm_mdmain.o mm_coninp.o \
mm_cpmd_add_MM_forces_f77.o mm_cpmd_esp_charges_f77.o \
mm_cpmd_ext_pot_f77.o
#CLassical dynamics
OBJ_CL = cl_init.o mdclas.o readff.o clas_force.o
#C Code
OBJ_CC = sysdepend.o shmemory.o
3DGRID_OBJ = 3dgrid.o memory.o timec.o ttimp.o latgen.o cry.o recips.o \
kb07ad.o freem.o stopgm.o rwswap.o prmem.o util.o timer.o \
dotp.o pbc.o readsr.o phfac.o my_para.o
2DGRID_OBJ = 2dgrid.o contr.o memory.o timec.o ttimp.o latgen.o cry.o \
recips.o kb07ad.o freem.o pbc.o atoms.o stopgm.o dcsin2.o \
prmem.o util.o readsr.o fft.o mltfft.o timer.o my_para.o \
gfft.o fftprp.o dotp.o rwswap.o phfac.o glomax.o
PLOTBAND_OBJ = plotband.o memory.o freem.o prmem.o util.o timec.o \
timer.o dotp.o inscan.o kb07ad.o readsr.o \
stopgm.o rwswap.o phfac.o
#----------------------------------------------------------------------------
# LIST OF INCLUDE FILES
#----------------------------------------------------------------------------
INCFILES = system.h adat.inc atom.inc atwf.inc bc.inc benc.inc aavan.inc \
cell.inc cnst.inc coor.inc cotr.inc \
cppt.inc cvan.inc dipo.inc dpot.inc elct.inc empf.inc \
ener.inc envj.inc fft.inc func.inc geq0.inc \
gvec.inc harm.inc head.inc ions.inc irat.h irat.inc \
isos.inc kpnt.inc kpts.inc lodp.inc metr.inc movi.inc nlcc.inc \
nlps.inc norm.inc nort.inc nose.inc prden.inc \
prop.inc pslo.inc qrl.inc qspl.inc ragg.inc pstat.inc \
rmas.inc ropt.inc rswf.inc sfac.inc simul.inc soft.inc \
spin.inc str2.inc strs.inc tbxc.inc time.inc struc.inc \
tpar.inc vdbp.inc vdbt.inc symm.inc rfnl.inc prcp.inc poin.inc \
memc.inc sgpp.inc filn.inc andr.inc broy.inc fint.inc \
cray_mpp.inc 2dgrid.inc 3dgrid.inc ddip.inc epot.inc efld.inc \
extpot.inc pimd.inc scrp.inc clas.inc store.inc atimes.inc \
pola.inc condu.inc swap.inc ldos.inc sphe.inc \
temps.inc elct2.inc symm4.inc wann.inc andp.inc response_p.inc \
linres.inc shop.inc kdp.inc kdpc.inc conv.inc xinr.inc
implhv.inc \
mm_charge.inc, mm_dim.inc, mm_exclusion.inc, mm_input.inc \
mm_ion_dens.inc mm_gqmmm.inc \
dir.cld gromos.h equiv_file
#----------------------------------------------------------------------------
# OBJECTS USED IN CPMD LIBRARY
#----------------------------------------------------------------------------
OBJ_LIB = $(OBJ_CC) $(OBJECTS)
INCFILES = 2dgrid.inc 3dgrid.inc aavan.inc adat.inc andp.inc andr.inc \
atimes.inc atom.inc atwf.inc bc.inc benc.inc broy.inc \
cell.inc clas.inc cnst.inc condu.inc conv.inc coor.inc \
cotr.inc cppt.inc cray_mpp.inc cvan.inc ddip.inc dipo.inc \
dpot.inc efld.inc elct.inc elct2.inc empf.inc ener.inc \
envj.inc epot.inc extpot.inc fft.inc filn.inc fint.inc \
func.inc geq0.inc gvec.inc harm.inc head.inc implhv.inc \
ions.inc irat.inc isos.inc kdp.inc kdpc.inc kpnt.inc \
kpts.inc ldos.inc linres.inc lodp.inc memc.inc metr.inc \
mm_charge.inc mm_dim.inc mm_exclusion.inc mm_gqmmm.inc
mm_input.inc mm_ion_dens.inc \
movi.inc nlcc.inc nlps.inc nofo.inc norm.inc nort.inc \
nose.inc pimd.inc poin.inc pola.inc prcp.inc prden.inc \
prop.inc pslo.inc pstat.inc qrl.inc qspl.inc ragg.inc \
response_p.inc rfnl.inc rmas.inc ropt.inc rswf.inc scrp.inc \
sfac.inc sgpp.inc shop.inc simul.inc soft.inc sphe.inc \
spin.inc store.inc str2.inc strs.inc struc.inc swap.inc \
symm.inc symm4.inc tbxc.inc temps.inc time.inc tpar.inc \
vdbp.inc vdbt.inc wann.inc xinr.inc
#----------------------------------------------------------------------------
# Compile cpmd.x
#----------------------------------------------------------------------------
cpmd.x : $(OBJECTS) $(OBJ_CC)
rm -f timetag.f
$(CPP) $(CPPFLAGS) $(SRC)/timetag.F $(DEST)/timetag.f
$(FC) $(FFLAGS) $(DEST)/timetag.f
rm -f cpmd.x
if [ "$(BIN)" != "." ]; then ln -s $(BIN)/cpmd.x cpmd.x; fi
$(LD) -o $(BIN)/cpmd.x timetag.o $(OBJECTS) $(OBJ_CC) $(LFLAGS)
#----------------------------------------------------------------------------
# Generate library libcpmd.a
#----------------------------------------------------------------------------
lib : $(OBJ_LIB)
rm -f timetag.f
$(CPP) $(CPPFLAGS) $(SRC)/timetag.F $(DEST)/timetag.f
$(FC) $(FFLAGS) $(DEST)/timetag.f
$(AR) libcpmd.a timetag.o $(OBJ_LIB)
$(RANLIB) libcpmd.a
#----------------------------------------------------------------------------
# Generate the manual
#----------------------------------------------------------------------------
doc : manual.ps
docpdf: manual.pdf
manual.ps: manual.dvi
dvips manual.dvi
manual.dvi: $(SRC)/manual.tex
latex $(SRC)/manual.tex
makeindex manual
latex $(SRC)/manual.tex
manual.pdf: $(SRC)/manual.tex
pdflatex $(SRC)/manual.tex
makeindex manual
pdflatex $(SRC)/manual.tex
#----------------------------------------------------------------------------
# Remove all *.o and *.f
#----------------------------------------------------------------------------
clean :
rm -f $(OBJECTS) $(OBJ_CC) $(DEST)/$(OBJECTS:.o=.f)
rm -f *~ .*~ *.o *.f
rm -f *.aux *.brf *.dvi *.idx *.ilg *.ind *.log
rm -f *.out *.ps *.pdf *.toc
#----------------------------------------------------------------------------
# Explicit rules
#----------------------------------------------------------------------------
.SUFFIXES:
.SUFFIXES: .o .f .F
$(OBJECTS:.o=.f) :
rm -f $@
$(CPP) $(CPPFLAGS) $(SRC)/$(@:.f=.F) $(DEST)/$@
$(OBJECTS) :
$(FC) $(FFLAGS) $(DEST)/$< -o $(DEST)/$@
$(OBJ_CC) :
$(CC) $(CPPFLAGS) $(CFLAGS) -c $(SRC)/$(@:.o=.c)
#----------------------------------------------------------------------------
# Dependencies
#----------------------------------------------------------------------------
.... and so on ...
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