[CP2K-user] [CP2K:15090] 8.1 release installation error

gant...@gmail.com ganta.pr... at gmail.com
Fri Apr 23 06:48:31 UTC 2021
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Dear Dr. Matthias,

I updated the below lines in Arch file with new GCC name and the 
compilation didn't stop as before.

CC       = mpiicc -qopenmp -gcc-name=/opt/common/compiler/gnu/8.2.0/bin/gcc
CXX      = mpiicpc -qopenmp -gcc-name=/opt/common/compiler/gnu/8.2.0/bin/gcc
CPP      =
FC       = mpiifort -qopenmp 
-gcc-name=/opt/common/compiler/gnu/8.2.0/bin/gcc

Thank you.

On Friday, April 23, 2021 at 12:24:41 AM UTC+2 gant... at gmail.com wrote:

> Dear Dr. Matthias,
>
> I also face similar issue. Can you please tell me where exactly should I 
> add -gcc-name=/path/to/new/gcc/version. My archfile is as below:
>
> CC       = mpiicc -qopenmp
> CXX      = mpiicpc -qopenmp
> CPP      =
> FC       = mpiifort -qopenmp
> LD       = mpiifort -qopenmp
> AR       = ar -r
>
> export OMP_STACKSIZE="50M"
>
> include /home/xx/plumed/intel-hsw/lib/plumed/src/lib/Plumed.inc
> EXTERNAL_OBJECTS=$(PLUMED_STATIC_DEPENDENCIES)
>
> LIBXC_DIR = /home/xx/libxc/
> LIBINT_DIR = /home/xx/libint/
> ELPA_DIR = /home/xx/elpa/
>
>
> DFLAGS   = -D__MKL -D__FFTW3 -D__ELPA -D__LIBINT -D__LIBXC -D__parallel \
>            -D__SCALAPACK -D__BLACS -D__LIBINT_MAX_AM=6 
> -D__LIBDERIV_MAX_AM1=5 \
>            -D__PLUMED2 -D__MAX_CONTR=4 -D__MPI_VERSION=3
> CFLAGS   = $(DFLAGS)
> FCFLAGS  = $(DFLAGS) -O2 -g -traceback -fpp -free -no-ipo \
>          -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw 
> -I$(LIBINT_DIR)/include \
>          -I$(LIBXC_DIR)/include 
> -I$(ELPA_DIR)/include/elpa_openmp-2020.11.001/elpa \
>          -I$(ELPA_DIR)/include/elpa_openmp-2020.11.001/modules
> FCFLAGS2  = $(DFLAGS) -O1 -g -traceback -fpp -free -no-ipo \
>          -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw 
> -I$(LIBINT_DIR)/include \
>          -I$(LIBXC_DIR)/include 
> -I$(ELPA_DIR)/include/elpa_openmp-2020.11.001/elpa \
>          -I$(ELPA_DIR)/include/elpa_openmp-2020.11.001/modules
> FCFLAGS3  = $(DFLAGS) -O0 -g -traceback -fpp -free -no-ipo \
>          -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw 
> -I$(LIBINT_DIR)/include \
>          -I$(LIBXC_DIR)/include 
> -I$(ELPA_DIR)/include/elpa_openmp-2020.11.001/elpa \
>          -I$(ELPA_DIR)/include/elpa_openmp-2020.11.001/modules
> LDFLAGS  = $(FCFLAGS) -L$(ELPA_DIR) -static-intel
> LDFLAGS_C = $(FCFLAGS) -L$(ELPA_DIR) -static-intel -nofor_main
> LIBS     = -L$(ELPA_DIR)/lib -lelpa_openmp \
>          $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a \
>          -Wl,--start-group  $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a \
>          $(MKLROOT)/lib/intel64/libmkl_sequential.a \
>          $(MKLROOT)/lib/intel64/libmkl_core.a \
>          $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a 
> -Wl,--end-group \
>          -lpthread -lm -ldl \
>          $(LIBINT_DIR)/lib/libderiv.a $(LIBINT_DIR)/lib/libint.a -lstdc++ \
>          $(LIBXC_DIR)/lib/libxcf03.a $(LIBXC_DIR)/lib/libxc.a \
>          -lz -ldl -lstdc++ /home/xx/plumed/intel-hsw/lib/libplumed.a
>
> # Required due to memory leak that occurs if high optimisations are used
> mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
> $(FC) -c $(FCFLAGS) $<
>
> On Wednesday, April 7, 2021 at 11:36:29 AM UTC+2 Matthias Krack wrote:
>
>> Dear Luca
>>
>>  
>>
>> It seems that your cp2k installation stops with the compilation of the 
>> first C code file. It is possible that your Intel C compiler refers to a 
>> gcc compiler version which is too old like 4.x. Could you run after the 
>> setup of the Intel compiler environment: “mpiicc –v” and “icc –v”?
>>
>> If that shows something like “icc version xx (gcc version 4.8.5 
>> compatibility)” then the gcc compiler is probably too old. You may add 
>> the “-gcc-name <path_to_newer_gcc_version>” flag to point to a newer gcc 
>> version.
>>
>>  
>>
>> HTH
>>
>>  
>>
>> Matthias
>>
>>  
>>
>> *Von:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag von *
>> Luca
>> *Gesendet:* Mittwoch, 7. April 2021 00:37
>> *An:* cp2k <c... at googlegroups.com>
>> *Betreff:* Re: [CP2K:15090] 8.1 release installation error
>>
>>  
>>
>> Dear Matthias 
>>
>> thank you for your answer. What I did is 
>>
>>  
>>
>> 1) set the intel environment with 
>>
>> *source /intel/compilers_and_libraries_2020.2.254/linux/bin/ifortvars.sh 
>> -arch intel64 -platform linux*
>>
>> *source /intel/compilers_and_libraries_2020.2.254/linux/bin/iccvars.sh 
>> -arch intel64 -platform linux*
>>
>> *source 
>> /intel/compilers_and_libraries_2020.2.254/linux/mkl/bin/mklvars.sh intel64*
>>
>> *source 
>> /intel/compilers_and_libraries_2020.2.254/linux/mpi/intel64/bin/mpivars.sh 
>> intel64*
>>
>>  
>>
>> 2) Python3 is ~/LIBS/PYTHON/anaconda3/bin/python
>>
>>  
>>
>> 3) make -j8 ARCH=Linux-x86-64-intel-minimal VERSION=psmp 
>>
>> the arch file is the one you can find into the arch dir. (I did not 
>> modify any line)
>>
>>  
>>
>> My OS is 
>>
>>  
>>
>> *NAME="CentOS Linux"*
>>
>> *VERSION="7 (Core)"*
>>
>> *ID="centos"*
>>
>> *ID_LIKE="rhel fedora"*
>>
>> *VERSION_ID="7"*
>>
>> *PRETTY_NAME="CentOS Linux 7 (Core)"*
>>
>> *ANSI_COLOR="0;31"*
>>
>> *CPE_NAME="cpe:/o:centos:centos:7"*
>>
>> *HOME_URL="https://www.centos.org/ <https://www.centos.org/>"*
>>
>> *BUG_REPORT_URL="https://bugs.centos.org/ <https://bugs.centos.org/>"*
>>
>>  
>>
>> I also tried with the intel 
>> compiler intel2018/compilers_and_libraries_2018.5.274  and the compilation 
>> always gets stuck at 
>>
>>  
>>
>> *mpiifort -c -O2 -g -qopenmp -traceback -xHost -D__FFTW3 -D__MAX_CONTR=4 
>> -D__MKL -D__MPI_VERSION=3 -D__parallel -D__SCALAPACK -diag-disable=8291 
>> -diag-disable=8293 -fpp -fp-model precise -free -funroll-loops 
>> -I/shared/Libs/intel2018/compilers_and_libraries_2018.5.274/linux/mkl/include 
>> -I/shared/Libs/intel2018/compilers_and_libraries_2018.5.274/linux/mkl/include/fftw 
>> -D__COMPILE_ARCH="\"Linux-x86-64-intel-minimal\"" -D__COMPILE_DATE="\"mar  
>> 6 apr 2021, 18.37.16, CEST\"" -D__COMPILE_HOST="\"ngrowth1\"" 
>> -D__COMPILE_REVISION="\"git:0b61f2f\"" 
>> -D__DATA_DIR="\"/home/ldau/CODES/INTEL/18/build/HUT/cp2k-8.1/data\"" 
>> -D__SHORT_FILE__="\"common/kahan_sum.F\"" 
>> -I'/home/ldau/CODES/INTEL/18/build/HUT/cp2k-8.1/src/common/' 
>> -I'/home/ldau/CODES/INTEL/18/build/HUT/cp2k-8.1/obj/Linux-x86-64-intel-minimal/psmp/exts/dbcsr' 
>> kahan_sum.F90 *
>>
>> */home/ldau/CODES/INTEL/18/build/HUT/cp2k-8.1/src/grid/grid_replay.c(107): 
>> error: expected an expression*
>>
>> *    for (int i = 0; i < 3; i++) {*
>>
>> *         ^*
>>
>>  
>>
>> */home/ldau/CODES/INTEL/18/build/HUT/cp2k-8.1/src/grid/grid_replay.c(107): 
>> error: identifier "i" is undefined*
>>
>> *    for (int i = 0; i < 3; i++) {*
>>
>> *                    ^*
>>
>>  
>>
>> Best Regards
>>
>> Luca 
>>
>>  
>>
>>  
>>
>> On Tuesday, April 6, 2021 at 10:19:21 PM UTC+2 Matthias Krack wrote:
>>
>> Dear Luca
>>
>>  
>>
>> just with that information, it is difficult to guess what is causing the 
>> problem. I have not seen such error yet. Could you provide more information 
>> about your system and how you compiled cp2k 8.1?
>>
>>  
>>
>> Best
>>
>>  
>>
>> Matthias
>>
>>  
>>
>> *Von:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag von *
>> Luca
>> *Gesendet:* Dienstag, 6. April 2021 19:09
>> *An:* cp2k <c... at googlegroups.com>
>> *Betreff:* [CP2K:15088] 8.1 release installation error
>>
>>  
>>
>> Dear Developers
>>
>> I am trying to install the release 8.1 with intel compilers. 
>> Unfortunately, I get the error 
>>
>>  
>>
>> cp2k-8.1/src/grid/grid_replay.c(107): error: expected an expression
>>
>>     for (int i = 0; i < 3; i++) {
>>
>>  
>>
>> I tested both the intel compilers 2018 and 2020 with the arch 
>> file Linux-x86-64-intel-minimal.psmp    
>>
>>  
>>
>> Which way I can fix the issue?
>>
>> Best Regards.
>>
>> Luca 
>>
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>>
>
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