[CP2K-user] Errors while running test with CP2K 6.1.0
Nam Tran
trann... at gmail.com
Wed Mar 20 03:39:08 UTC 2019
Dear CP2K’s users and experts
I am trying to complie CP2K using intel’s compilers and their math library
MKL. The compilation process was successful without any error. However when
I tested the generated binary (used the >command make -j ARCH=...
VERSION=... test), the test was failed with many errors.
Here is my Linux-x86-64-intel.popt file. The test report is attacked below.
CC = cc
CPP =
FC = mpiifort
LD = mpiifort
AR = ar -r
CPPFLAGS =
DFLAGS = -D__MKL -D__FFTW3 -D__HAS_NO_SHARED_GLIBC \
-D__parallel -D__SCALAPACK
CFLAGS = $(DFLAGS) -O2
FCFLAGS = $(DFLAGS) -O2 -funroll-loops -fpp -free
FCFLAGS += -fp-model precise
FCFLAGS += -g -traceback
FCFLAGS += -I${MKLROOT}/include -I${MKLROOT}/include/fftw
LDFLAGS = $(FCFLAGS) -static-intel
LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main
MKL_LIB = ${MKLROOT}/lib/intel64
LIBS += $(MKL_LIB)/libmkl_scalapack_lp64.a -Wl,--start-group \
$(MKL_LIB)/libmkl_intel_lp64.a ${MKL_LIB}/libmkl_sequential.a \
$(MKL_LIB)/libmkl_core.a \
${MKL_LIB}/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group \
-lpthread -lm
# Required due to memory leak that occurs if high optimisations are used
mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
$(FC) -c $(subst O2,O0,$(FCFLAGS)) $<
Can you help me take a look and tell me what I have done wrong.
I would appreciate any help.
Nam Tran
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make -j ARCH=Linux-x86-64-intel VERSION=popt test
Discovering programs ...
cd /home/vnt981/cp2k-6.1.0/regtesting/Linux-x86-64-intel/popt; /home/vnt981/cp2k-6.1.0/tools/regtesting/do_regtest -nosvn -quick -arch Linux-x86-64-intel -version popt -cp2kdir ../../../
*************************** testing started ******************************
started on Wed Mar 20 14:30:31 AEDT 2019
checking version 2019-03-20T14:30:31+11:00
configuration: Linux-x86-64-intel-popt
regtesting location summary file: /home/vnt981/cp2k-6.1.0/regtesting/Linux-x86-64-intel/popt/TEST-Linux-x86-64-intel-popt-2019-03-20_14-30-31/summary.txt
regtesting location error_summary file: /home/vnt981/cp2k-6.1.0/regtesting/Linux-x86-64-intel/popt/TEST-Linux-x86-64-intel-popt-2019-03-20_14-30-31/error_summary
regtesting location memory_summary file: /home/vnt981/cp2k-6.1.0/regtesting/Linux-x86-64-intel/popt/TEST-Linux-x86-64-intel-popt-2019-03-20_14-30-31/memory_summary
regtesting location output dir: /home/vnt981/cp2k-6.1.0/regtesting/Linux-x86-64-intel/popt/TEST-Linux-x86-64-intel-popt-2019-03-20_14-30-31
regtesting location last dir: /home/vnt981/cp2k-6.1.0/regtesting/Linux-x86-64-intel/popt/LAST-Linux-x86-64-intel-popt
---------------------------- Settings ------------------------------------
maxtasks = 8
numprocs = 2
OMP_NUM_THREADS = 1
cp2k_run_prefix = mpiexec --bind-to none -np 2
cp2k_run_postfix =
cp2k_prefix = mpiexec --bind-to none -np 2 /home/vnt981/cp2k-6.1.0/regtesting/Linux-x86-64-intel/popt/../../..//exe/Linux-x86-64-intel/cp2k.popt
cp2k_postfix =
cp2k_version = popt
dir_triplet = Linux-x86-64-intel
job_max_time = 1800
emptycheck = NO
leakcheck = NO
doretest = no
nosvn = nosvn
nobuild = build
quick = quick
noreset = reset
skiptest = noskiptest
do_unit_test = yes
farming = no
maxbuildtasks = 8
svndate = 2019-03-20T14:30:31+11:00
--------------------------- SVN ------------------------------------------
No SVN updating
--------------------------- Preparations ---------------------------------
Quick testing, no realclean
--------------------------- ARCH-file ------------------------------------
# Author: Alfio Lazzaro (alfio.... at chem.uzh.ch), UZH, 2018
# Note: add optimization flags specific for your system (e.g. -xHost).
CC = cc
CPP =
FC = mpiifort
LD = mpiifort
AR = ar -r
CPPFLAGS =
DFLAGS = -D__MKL -D__FFTW3 -D__HAS_NO_SHARED_GLIBC \
-D__parallel -D__SCALAPACK
CFLAGS = $(DFLAGS) -O2
FCFLAGS = $(DFLAGS) -O2 -funroll-loops -fpp -free
FCFLAGS += -fp-model precise
FCFLAGS += -g -traceback
FCFLAGS += -I${MKLROOT}/include -I${MKLROOT}/include/fftw
LDFLAGS = $(FCFLAGS) -static-intel
LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main
MKL_LIB = ${MKLROOT}/lib/intel64
LIBS += $(MKL_LIB)/libmkl_scalapack_lp64.a -Wl,--start-group \
$(MKL_LIB)/libmkl_intel_lp64.a ${MKL_LIB}/libmkl_sequential.a \
$(MKL_LIB)/libmkl_core.a \
${MKL_LIB}/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group \
-lpthread -lm
# Required due to memory leak that occurs if high optimisations are used
mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
$(FC) -c $(subst O2,O0,$(FCFLAGS)) $<
-------------------------- Build-Tools -----------------------------------
=========== FC (popt) ===========
mpiifort --version
ifort (IFORT) 18.0.1 20171018
Copyright (C) 1985-2017 Intel Corporation. All rights reserved.
=========== CC (popt) ===========
cc --version
cc (Debian 6.3.0-18+deb9u1) 6.3.0 20170516
Copyright (C) 2016 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
=========== AR (popt) ===========
ar V
GNU ar (GNU Binutils for Debian) 2.28
Copyright (C) 2017 Free Software Foundation, Inc.
This program is free software; you may redistribute it under the terms of
the GNU General Public License version 3 or (at your option) any later version.
This program has absolutely no warranty.
========== Make (popt) ==========
make --version
GNU Make 4.1
Built for x86_64-pc-linux-gnu
Copyright (C) 1988-2014 Free Software Foundation, Inc.
License GPLv3+: GNU GPL version 3 or later <http://gnu.org/licenses/gpl.html>
This is free software: you are free to change and redistribute it.
There is NO WARRANTY, to the extent permitted by law.
========= Python (popt) =========
/usr/bin/env python --version
Python 2.7.13
---------------------------- Modules -------------------------------------
Module system not installed.
------------------------ compiling cp2k ----------------------------------
make -j 8 ARCH=Linux-x86-64-intel VERSION=popt
(make output is written to /home/vnt981/cp2k-6.1.0/regtesting/Linux-x86-64-intel/popt/TEST-Linux-x86-64-intel-popt-2019-03-20_14-30-31/make.out)
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mpiifort -c -D__MKL -D__FFTW3 -D__HAS_NO_SHARED_GLIBC -D__parallel -D__SCALAPACK -O0 -funroll-loops -fpp -free -fp-model precise -g -traceback -I/home/vnt981/intel/compilers_and_libraries_2018.1.163/linux/mkl/include -I/home/vnt981/intel/compilers_and_libraries_2018.1.163/linux/mkl/include/fftw -D__COMPILE_ARCH="\"Linux-x86-64-intel\"" -D__COMPILE_DATE="\"Wed Mar 20 14:30:32 AEDT 2019\"" -D__COMPILE_HOST="\"eukles\"" -D__COMPILE_REVISION="\"svn:18464\"" -D__DATA_DIR="\"/home/vnt981/cp2k-6.1.0/data\"" /home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(16): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [ATOMIC_KIND_TYPES]
USE atomic_kind_types, ONLY: atomic_kind_type
-------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(17): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [BASIS_SET_CONTAINER_TYPES]
USE basis_set_container_types, ONLY: add_basis_set_to_container,&
-------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(19): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [BASIS_SET_TYPES]
USE basis_set_types, ONLY: allocate_gto_basis_set,&
-------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(21): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [CP_LOG_HANDLING]
USE cp_log_handling, ONLY: cp_add_default_logger,&
-------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(29): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [CP_PARA_ENV]
USE cp_para_env, ONLY: cp_para_env_create,&
-------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(31): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [CP_PARA_TYPES]
USE cp_para_types, ONLY: cp_para_env_type
-------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(33): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [HFX_LIBINT_WRAPPER_TYPES]
USE hfx_libint_wrapper_types, ONLY: build_eri_size
-------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(34): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [HFX_TYPES]
USE hfx_types, ONLY: hfx_basis_info_type,&
-------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(36): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [KINDS]
USE kinds, ONLY: dp
-------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(37): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [MACHINE]
USE machine, ONLY: default_output_unit
-------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(38): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [MEMORY_UTILITIES]
USE memory_utilities, ONLY: reallocate
-------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(39): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [MESSAGE_PASSING]
USE message_passing, ONLY: mp_comm_split_direct,&
-------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(41): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [MP2_DIRECT_METHOD]
USE mp2_direct_method, ONLY: mp2_canonical_direct_single_batch
-------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(42): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [MP2_RI_LIBINT]
USE mp2_ri_libint, ONLY: libint_ri_mp2,&
-------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(45): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [MP2_TYPES]
USE mp2_types, ONLY: mp2_biel_type,&
-------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(47): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [ORBITAL_POINTERS]
USE orbital_pointers, ONLY: indco,&
-------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(52): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [ORBITAL_SYMBOLS]
USE orbital_symbols, ONLY: cgf_symbol,&
-------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(54): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [QS_ENVIRONMENT_TYPES]
USE qs_environment_types, ONLY: get_qs_env,&
-------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(56): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [QS_KIND_TYPES]
USE qs_kind_types, ONLY: get_qs_kind,&
-------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(58): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [QS_RHO_TYPES]
USE qs_rho_types, ONLY: qs_rho_type
-------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(59): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [UTIL]
USE util, ONLY: sort
-------^
/home/vnt981/cp2k-6.1.0/src/./base/base_uses.f90(4): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [BASE_HOOKS]
USE base_hooks, ONLY: cp__a,&
------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(101): error #6683: A kind type parameter must be a compile-time constant. [DP]
REAL(KIND=dp) :: Emp2, Emp2_Cou, Emp2_ex, Emp2_S, Emp2_T
----------------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(103): error #6457: This derived type name has not been declared. [MP2_BIEL_TYPE]
TYPE(mp2_biel_type) :: mp2_biel
-----------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(104): error #6457: This derived type name has not been declared. [MP2_TYPE]
TYPE(mp2_type), POINTER :: mp2_env
-----------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(105): error #6683: A kind type parameter must be a compile-time constant. [DP]
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: C
----------------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(106): error #6683: A kind type parameter must be a compile-time constant. [DP]
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: Auto
----------------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(108): error #6457: This derived type name has not been declared. [QS_ENVIRONMENT_TYPE]
TYPE(qs_environment_type), POINTER :: qs_env
-----------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(109): error #6457: This derived type name has not been declared. [QS_RHO_TYPE]
TYPE(qs_rho_type), POINTER :: rho
-----------^
/home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F(110): error #6457: This derived type name has not been declared. [CP_PARA_ENV_TYPE]
TYPE(cp_para_env_type), POINTER :: para_env
-----------^
/tmp/ifortyHK1RR.i(1838): catastrophic error: Too many errors, exiting
compilation aborted for /home/vnt981/cp2k-6.1.0/src/mp2_optimize_ri_basis.F (code 1)
/home/vnt981/cp2k-6.1.0/arch/Linux-x86-64-intel.popt:28: recipe for target 'mp2_optimize_ri_basis.o' failed
make[3]: *** [mp2_optimize_ri_basis.o] Error 1
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ERROR: make -j 8 ARCH=Linux-x86-64-intel VERSION=popt failed
--------------------------------------------------------------------------
Regtest took 2.00 seconds.
--------------------------------------------------------------------------
Wed Mar 20 14:30:32 AEDT 2019
*************************** testing ended ********************************
/home/vnt981/cp2k-6.1.0/makefiles/Makefile:133: recipe for target 'test' failed
make[2]: *** [test] Error 4
/home/vnt981/cp2k-6.1.0/makefiles/Makefile:118: recipe for target 'popt' failed
make[1]: *** [popt] Error 2
Makefile:113: recipe for target 'test' failed
make: *** [test] Error 2
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