isobestico
commented
3 months ago Hi,
It is because you are not fully editing your makefile to give the path for includes/libraries of the external libraries needed by SCPC (dl_mg and pspfft). Please check
https://github.com/aradi/SCPC-Method/blob/main/VASP/INSTALLATION.md
(1) First of all you need to install the 2 external libraries needed by SCPC (dl_mg and pspfft) using the same compilers that you are using for compiling VASP - in your case 'intel compiler'. After a clean installation you need to have something
-- for DL_MG
/somewhere/dl_mg/include
/somewhere/dl_mg/lib
-- for PSPFFT
/somewhere/pspfft/include
/somewhere/pspfft/lib(2) After, you need to follow the compilation hints to edit your makefile properly to include those external libraries path to the compilation procedure
(b) edition of makefiles (probably added after the MKL/FFTW part of Makefile.include)
-- check the makefile.include to add the right path
for the external libraries for the Poisson and Isolate potential
solver. The user should install the external solver libraries previously.
-- edit the variables at makefile.include to point your own
installation
#SCPC METHOD
LIBEXT = /somewhere
DLMGROOT = $(LIBEXT)/dl_mg_2.0.2
PSPFFTROOT = $(LIBEXT)/pspfft-1.0
INCS +=-I$(DLMGROOT)/lib
INCS +=-I$(PSPFFTROOT)/include
LLIBS +=-Wl,--start-group $(DLMGROOT)/lib/libdlmg.a -Wl,--end-group
LLIBS +=-Wl,--start-group $(PSPFFTROOT)/lib/libpspfft.a -Wl,--end-group
#SCPC METHOD
jwguo59
**Hello,
while trying to compile VASP.6.2.0 using the -DSCPC tag, the following error is generated: mpiifort -free -names lowercase -assume byterecl -w -xHOST -O2 -I/opt/intel/compilers_and_libraries_2020.4.304/linux/mkl/include/fftw -c scpc.f90 scpc.F(1159): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [PSPFFT] use pspfft ----------^ scpc.F(1164): error #6457: This derived type name has not been declared. [ARRAYREAL_3D_BASE] type(arrayReal_3d_base) :: ar(3) -----------^ scpc.F(1166): error #6457: This derived type name has not been declared. [VARIABLEARRAYREAL_3D_GROUPBASE] type(variableArrayReal_3d_groupBase) :: var(1) -----------^ scpc.F(1168): error #6683: A kind type parameter must be a compile-time constant. [KR] real(kr) :: cellWidth(3) -----------^ scpc.F(1169): error #6457: This derived type name has not been declared. [PSPFFT_FORM] type(pspfft_form), pointer :: ps -----------^ scpc.F(1207): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [DL_MG] use DL_mg ----------^ scpc.F(1171): error #6458: This name must be the name of a variable with a derived type (structure type). [AR] allocate(ar(1)%data(scpc_set%mgx, scpc_set%mgy, scpc_set%mgz)) ---------------^ scpc.F(1172): error #6458: This name must be the name of a variable with a derived type (structure type). [AR] allocate(ar(2)%data(scpc_set%mgx, scpc_set%mgy, scpc_set%mgz)) ---------------^ scpc.F(1173): error #6458: This name must be the name of a variable with a derived type (structure type). [AR] allocate(ar(3)%data(scpc_set%mgx, scpc_set%mgy, scpc_set%mgz)) ---------------^ scpc.F(1175): error #6458: This name must be the name of a variable with a derived type (structure type). [AR] ar(1)%data = myrho ------^ scpc.F(1175): error #6366: The shapes of the array expressions do not conform. ar(1)%data = myrho ------^ scpc.F(1176): error #6458: This name must be the name of a variable with a derived type (structure type). [AR] ar(2)%data = 0.0_q ------^ scpc.F(1177): error #6458: This name must be the name of a variable with a derived type (structure type). [AR] ar(3)%data = 0.0_q ------^ scpc.F(1185): error #6404: This name does not have a type, and must have an explicit type. [VAR] call initialize(var(1), ar, variableOption = variablename) ----------------------^ scpc.F(1185): error #6632: Keyword arguments are invalid without an explicit interface. [VARIABLEOPTION] call initialize(var(1), ar, variableOption = variablename) ----------------------------------^ scpc.F(1187): error #6515: This function, which is specified as the left side of an assignment statement, is invalid. [VAR] var(1)%data(3)%data = var(1)%data(1)%data ------^ scpc.F(1187): error #6837: The leftmost part-ref in a data-ref can not be a function reference. [VAR] var(1)%data(3)%data = var(1)%data(1)%data ----------------------------^ scpc.F(1187): error #6158: The structure-name is invalid or is missing. [VAR] var(1)%data(3)%data = var(1)%data(1)%data ----------------------------^ scpc.F(1189): error #6404: This name does not have a type, and must have an explicit type. [PS] call create(ps, cellWidth, ntotalCells, MPI_comm_self) ------------------^ scpc.F(1191): error #6837: The leftmost part-ref in a data-ref can not be a function reference. [VAR] call solve(ps, var(1)%data(3:3)) ---------------------^ scpc.F(1191): error #6158: The structure-name is invalid or is missing. [VAR] call solve(ps, var(1)%data(3:3)) ---------------------^ scpc.F(1194): error #6837: The leftmost part-ref in a data-ref can not be a function reference. [VAR] mypot = var(1)%data(3)%data --------------^ scpc.F(1194): error #6158: The structure-name is invalid or is missing. [VAR] mypot = var(1)%data(3)%data --------------^ scpc.F(1198): error #6837: The leftmost part-ref in a data-ref can not be a function reference. [AR] if (allocated(ar(1)%data)) deallocate(ar(1)%data) --------------------^ scpc.F(1198): error #6158: The structure-name is invalid or is missing. [AR] if (allocated(ar(1)%data)) deallocate(ar(1)%data) --------------------^ scpc.F(1198): error #6830: The argument of the ALLOCATED intrinsic cannot be a constant or an expression. if (allocated(ar(1)%data)) deallocate(ar(1)%data) --------------------^ scpc.F(1198): error #6515: This function, which is specified as the left side of an assignment statement, is invalid. [AR] if (allocated(ar(1)%data)) deallocate(ar(1)%data) --------------------------------------------^ scpc.F(1199): error #6837: The leftmost part-ref in a data-ref can not be a function reference. [AR] if (allocated(ar(2)%data)) deallocate(ar(2)%data) --------------------^ scpc.F(1199): error #6158: The structure-name is invalid or is missing. [AR] if (allocated(ar(2)%data)) deallocate(ar(2)%data) --------------------^ scpc.F(1199): error #6830: The argument of the ALLOCATED intrinsic cannot be a constant or an expression. if (allocated(ar(2)%data)) deallocate(ar(2)%data) --------------------^ scpc.f90(1941): catastrophic error: Too many errors, exiting compilation aborted for scpc.f90 (code 1) make[2]: ** [scpc.o] Error 1 make[2]: Leaving directory `/home/jwguo/vasp.6.4.3/build/std' cp: cannot stat ‘vasp’: No such file or directory make[1]: [all] Error 1 make[1]: Leaving directory `/home/jwguo/vasp.6.4.3/build/std' make: *** [std] Error 2
### And the makefile.include is:
Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxIFC\" \ -DMPI -DMPI_BLOCK=8000 -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dfock_dblbuf \ -DSCPC
CPP = fpp -f_com=no -free -w0 $$(FUFFIX) $$(SUFFIX) $(CPP_OPTIONS)
FC = mpiifort FCL = mpiifort
FREE = -free -names lowercase
FFLAGS = -assume byterecl -w
OFLAG = -O2 OFLAG_IN = $(OFLAG) DEBUG = -O0
OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o OBJECTS_O2 += fft3dlib.o
For what used to be vasp.5.lib
CPP_LIB = $(CPP) FC_LIB = $(FC) CC_LIB = icc CFLAGS_LIB = -O FFLAGS_LIB = -O1 FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
For the parser library
CXX_PARS = icpc LLIBS = -lstdc++
Customize as of this point! Of course you may change the preceding
part of this file as well if you like, but it should rarely be
necessary ...
When compiling on the target machine itself, change this to the
relevant target when cross-compiling for another architecture
VASP_TARGET_CPU ?= -xHOST FFLAGS += $(VASP_TARGET_CPU)
Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
(Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
FCL += -mkl=sequential MKLROOT ?= /path/to/your/mkl/installation LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 INCS =-I$(MKLROOT)/include/fftw
HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
HDF5_ROOT ?= /path/to/your/hdf5/installation
LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
INCS += -I$(HDF5_ROOT)/include
For the VASP-2-Wannier90 interface (optional)
CPP_OPTIONS += -DVASP2WANNIER90
WANNIER90_ROOT ?= /path/to/your/wannier90/installation
LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
And the makefile is:
optional: use a custom build directory
ifdef PREFIX VASP_BUILD_DIR=$(PREFIX) else VASP_BUILD_DIR=build endif
VERSIONS = std gam ncl .PHONY: all veryclean test test_all versions $(VERSIONS) all: std gam ncl versions: $(VERSIONS) $(VERSIONS): if [ ! -d $(VASP_BUILD_DIR)/$@ ] ; then mkdir -p $(VASP_BUILD_DIR)/$@ ; fi cp src/makefile src/.objects src/makedeps.awk makefile.include $(VASP_BUILD_DIR)/$@
ifdef DEPS $(MAKE) -C $(VASP_BUILD_DIR)/$@ VERSION=$@ dependencies -j1 else $(MAKE) -C $(VASP_BUILD_DIR)/$@ VERSION=$@ cleandependencies -j1 endif
ifdef MODS $(MAKE) -C $(VASP_BUILD_DIR)/$@ VERSION=$@ modfiles -j1 endif $(MAKE) -C $(VASP_BUILD_DIR)/$@ VERSION=$@ all
veryclean: rm -rf $(VASP_BUILD_DIR)/std rm -rf $(VASP_BUILD_DIR)/gam rm -rf $(VASP_BUILD_DIR)/ncl
test: $(MAKE) -C testsuite test
test_all: $(MAKE) -C testsuite test_all
What could lead to this problem and what should I do to compile it successfully? Thanks a lot for your kind help!