[CP2K-user] [CP2K:19010] Compilation errors of cp2k 2023.1 on ubuntu 22.04

Krack Matthias matthias.krack at psi.ch
Wed Jun 28 11:33:41 UTC 2023
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>From the provided information, it is not possible (at least for me) to guess what causes the errors. I can only suggest a clean install of cp2k completely from scratch and make sure that the Intel environment is initialized properly (sourcing of setvars.sh) before. If that does not work, then there is something “special” related to your system and/or environment. In that case, contact your system admins for help.

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Jibiao Li <science.sweden at gmail.com>
Date: Wednesday, 28 June 2023 at 12:48
To: cp2k at googlegroups.com <cp2k at googlegroups.com>
Subject: Re: [CP2K:19008] Compilation errors of cp2k 2023.1 on ubuntu 22.04
Hi Matthias

I have reinstalled the oneAPI as you suggested. When I tried to run the command "source arch/Linux-intel-x86_64.psmp", everything was fine except installing libint. Any idea to resolve this problem?

==================== Installing LIBINT ====================
libint-v2.6.0-cp2k-lmax-5.tgz: OK
Checksum of libint-v2.6.0-cp2k-lmax-5.tgz Ok
Installing from scratch into /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5
CR_aB_s__0___CartesianMultipole_sB_1_c_0_c_1_Sb__s__0___Ab__up_.cc:(.text+0x4c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_s__0___CartesianMultipole_sB_1_c_0_c_1_Sb__s__0___Ab__up_.cc:(.text+0x61): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP0InBra_aB_i001__0__ps__1___TwoPRep_unit__0__s__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP0InBra_aB_i001__0__ps__1___TwoPRep_unit__0__s__1___Ab__up_0.cc:(.text+0x3c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP0InBra_aB_i001__0__ps__1___TwoPRep_unit__0__s__1___Ab__up_0.cc:(.text+0x51): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP1InKet_aB_l__0__i__1___TwoPRep_s__0__s010__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP1InKet_aB_l__0__i__1___TwoPRep_s__0__s010__1___Ab__up_0.cc:(.text+0x3c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP1InKet_aB_l__0__i__1___TwoPRep_s__0__s010__1___Ab__up_0.cc:(.text+0x51): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(OSVRRP0InBra_aB_i__0__s__1___TwoPRep_s__0__s__1___Ab__up_0.o): in function `__sti__$E':
OSVRRP0InBra_aB_i__0__s__1___TwoPRep_s__0__s__1___Ab__up_0.cc:(.text+0x69c): undefined reference to `std::ios_base::Init::Init()'
ld: OSVRRP0InBra_aB_i__0__s__1___TwoPRep_s__0__s__1___Ab__up_0.cc:(.text+0x6b1): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP0InBra_aB_f100__0__i__1___TwoPRep_unit__0__unit__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP0InBra_aB_f100__0__i__1___TwoPRep_unit__0__unit__1___Ab__up_0.cc:(.text+0x1fcc): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP0InBra_aB_f100__0__i__1___TwoPRep_unit__0__unit__1___Ab__up_0.cc:(.text+0x1fe1): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_h__0___Kinetic_p__0___Ab__up_.o): in function `__sti__$E':
CR_aB_h__0___Kinetic_p__0___Ab__up_.cc:(.text+0x119c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_h__0___Kinetic_p__0___Ab__up_.cc:(.text+0x11b1): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP0InBra_aB_h100__0__g__1___TwoPRep_unit__0__unit__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP0InBra_aB_h100__0__g__1___TwoPRep_unit__0__unit__1___Ab__up_0.cc:(.text+0x257c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP0InBra_aB_h100__0__g__1___TwoPRep_unit__0__unit__1___Ab__up_0.cc:(.text+0x2591): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_f__0___CartesianMultipole_sB_2_c_0_c_0_Sb__f__0___Ab__up_.o): in function `__sti__$E':
CR_aB_f__0___CartesianMultipole_sB_2_c_0_c_0_Sb__f__0___Ab__up_.cc:(.text+0xa4c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_f__0___CartesianMultipole_sB_2_c_0_c_0_Sb__f__0___Ab__up_.cc:(.text+0xa61): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(OSVRRSMultipole_aB_ps__0___SphericalMultipole_sB_1_c_1_Sb__s__0___Ab__up_.o): in function `__sti__$E':
OSVRRSMultipole_aB_ps__0___SphericalMultipole_sB_1_c_1_Sb__s__0___Ab__up_.cc:(.text+0xa1c): undefined reference to `std::ios_base::Init::Init()'
ld: OSVRRSMultipole_aB_ps__0___SphericalMultipole_sB_1_c_1_Sb__s__0___Ab__up_.cc:(.text+0xa31): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(OSVRRElecPotInBra_aB_m__0___ElecPot_s__0___Ab__up_0.o): in function `__sti__$E':
OSVRRElecPotInBra_aB_m__0___ElecPot_s__0___Ab__up_0.cc:(.text+0xcdc): undefined reference to `std::ios_base::Init::Init()'
ld: OSVRRElecPotInBra_aB_m__0___ElecPot_s__0___Ab__up_0.cc:(.text+0xcf1): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_s__0___CartesianMultipole_sB_1_c_0_c_2_Sb__d__0___Ab__up_.o): in function `__sti__$E':
CR_aB_s__0___CartesianMultipole_sB_1_c_0_c_2_Sb__d__0___Ab__up_.cc:(.text+0x12c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_s__0___CartesianMultipole_sB_1_c_0_c_2_Sb__d__0___Ab__up_.cc:(.text+0x141): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP0InBra_aB_l100__0__i__1___TwoPRep_s__0__s__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP0InBra_aB_l100__0__i__1___TwoPRep_s__0__s__1___Ab__up_0.cc:(.text+0x3c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP0InBra_aB_l100__0__i__1___TwoPRep_s__0__s__1___Ab__up_0.cc:(.text+0x51): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(OSVRRP0InBra_aB_ps__0__h__1___TwoPRep_s__0__s__1___Ab__up_0.o): in function `__sti__$E':
OSVRRP0InBra_aB_ps__0__h__1___TwoPRep_s__0__s__1___Ab__up_0.cc:(.text+0xabc): undefined reference to `std::ios_base::Init::Init()'
ld: OSVRRP0InBra_aB_ps__0__h__1___TwoPRep_s__0__s__1___Ab__up_0.cc:(.text+0xad1): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP0InBra_aB_h010__0__i__1___TwoPRep_unit__0__unit__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP0InBra_aB_h010__0__i__1___TwoPRep_unit__0__unit__1___Ab__up_0.cc:(.text+0x485c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP0InBra_aB_h010__0__i__1___TwoPRep_unit__0__unit__1___Ab__up_0.cc:(.text+0x4871): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(OSVRRSMultipole_aB_ps__0___SphericalMultipole_sB_2_c_0_Sb__s__0___Ab__up_.o): in function `__sti__$E':
OSVRRSMultipole_aB_ps__0___SphericalMultipole_sB_2_c_0_Sb__s__0___Ab__up_.cc:(.text+0xbdc): undefined reference to `std::ios_base::Init::Init()'
ld: OSVRRSMultipole_aB_ps__0___SphericalMultipole_sB_2_c_0_Sb__s__0___Ab__up_.cc:(.text+0xbf1): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP0InKet_aB_l__0__i__1___TwoPRep_s010__0__s__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP0InKet_aB_l__0__i__1___TwoPRep_s010__0__s__1___Ab__up_0.cc:(.text+0x3c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP0InKet_aB_l__0__i__1___TwoPRep_s010__0__s__1___Ab__up_0.cc:(.text+0x51): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_s__0___CartesianMultipole_sB_0_c_2_c_0_Sb__s__0___Ab__up_.o): in function `__sti__$E':
CR_aB_s__0___CartesianMultipole_sB_0_c_2_c_0_Sb__s__0___Ab__up_.cc:(.text+0x4c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_s__0___CartesianMultipole_sB_0_c_2_c_0_Sb__s__0___Ab__up_.cc:(.text+0x61): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP1InKet_aB_k__0__l__1___TwoPRep_s__0__s010__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP1InKet_aB_k__0__l__1___TwoPRep_s__0__s010__1___Ab__up_0.cc:(.text+0x3c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP1InKet_aB_k__0__l__1___TwoPRep_s__0__s010__1___Ab__up_0.cc:(.text+0x51): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP0InBra_aB_l100__0__h__1___TwoPRep_s__0__s__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP0InBra_aB_l100__0__h__1___TwoPRep_s__0__s__1___Ab__up_0.cc:(.text+0x3c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP0InBra_aB_l100__0__h__1___TwoPRep_s__0__s__1___Ab__up_0.cc:(.text+0x51): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_h__0___Kinetic_f__0___Ab__up_.o): in function `__sti__$E':
CR_aB_h__0___Kinetic_f__0___Ab__up_.cc:(.text+0x325c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_h__0___Kinetic_f__0___Ab__up_.cc:(.text+0x3271): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_f__0___CartesianMultipole_sB_0_c_3_c_0_Sb__p__0___Ab__up_.o): in function `__sti__$E':
CR_aB_f__0___CartesianMultipole_sB_0_c_3_c_0_Sb__p__0___Ab__up_.cc:(.text+0x42c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_f__0___CartesianMultipole_sB_0_c_3_c_0_Sb__p__0___Ab__up_.cc:(.text+0x441): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_s__0___CartesianMultipole_sB_0_c_3_c_0_Sb__d__0___Ab__up_.o): in function `__sti__$E':
CR_aB_s__0___CartesianMultipole_sB_0_c_3_c_0_Sb__d__0___Ab__up_.cc:(.text+0x11c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_s__0___CartesianMultipole_sB_0_c_3_c_0_Sb__d__0___Ab__up_.cc:(.text+0x131): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_s__0___CartesianMultipole_sB_1_c_1_c_1_Sb__d__0___Ab__up_.o): in function `__sti__$E':
CR_aB_s__0___CartesianMultipole_sB_1_c_1_c_1_Sb__d__0___Ab__up_.cc:(.text+0x11c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_s__0___CartesianMultipole_sB_1_c_1_c_1_Sb__d__0___Ab__up_.cc:(.text+0x131): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP0InKet_aB_l__0__h__1___TwoPRep_s001__0__s__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP0InKet_aB_l__0__h__1___TwoPRep_s001__0__s__1___Ab__up_0.cc:(.text+0x3c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP0InKet_aB_l__0__h__1___TwoPRep_s001__0__s__1___Ab__up_0.cc:(.text+0x51): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP0InBra_aB_l100__0__l__1___TwoPRep_s__0__s__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP0InBra_aB_l100__0__l__1___TwoPRep_s__0__s__1___Ab__up_0.cc:(.text+0x3c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP0InBra_aB_l100__0__l__1___TwoPRep_s__0__s__1___Ab__up_0.cc:(.text+0x51): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(OSVRRSMultipole_aB_ps__0___SphericalMultipole_sB_3_c_3_Sb__s__0___Ab__up_.o): in function `__sti__$E':
OSVRRSMultipole_aB_ps__0___SphericalMultipole_sB_3_c_3_Sb__s__0___Ab__up_.cc:(.text+0xa4c): undefined reference to `std::ios_base::Init::Init()'
ld: OSVRRSMultipole_aB_ps__0___SphericalMultipole_sB_3_c_3_Sb__s__0___Ab__up_.cc:(.text+0xa61): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_s__0___CartesianMultipole_sB_1_c_0_c_0_Sb__s__0___Ab__up_.o): in function `__sti__$E':
CR_aB_s__0___CartesianMultipole_sB_1_c_0_c_0_Sb__s__0___Ab__up_.cc:(.text+0x3c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_s__0___CartesianMultipole_sB_1_c_0_c_0_Sb__s__0___Ab__up_.cc:(.text+0x51): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP0InKet_aB_l__0__g__1___TwoPRep_s001__0__s__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP0InKet_aB_l__0__g__1___TwoPRep_s001__0__s__1___Ab__up_0.cc:(.text+0x422c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP0InKet_aB_l__0__g__1___TwoPRep_s001__0__s__1___Ab__up_0.cc:(.text+0x4241): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(OSVRRP1InBra_aB_g010__0__p__1___TwoPRep_unit__0__unit__1___Ab__up_0.o): in function `__sti__$E':
OSVRRP1InBra_aB_g010__0__p__1___TwoPRep_unit__0__unit__1___Ab__up_0.cc:(.text+0x6ac): undefined reference to `std::ios_base::Init::Init()'
ld: OSVRRP1InBra_aB_g010__0__p__1___TwoPRep_unit__0__unit__1___Ab__up_0.cc:(.text+0x6c1): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(OSVRRSMultipole_aB_ps__0___SphericalMultipole_sB_4_c_3_Sb__s__0___Ab__up_.o): in function `__sti__$E':
OSVRRSMultipole_aB_ps__0___SphericalMultipole_sB_4_c_3_Sb__s__0___Ab__up_.cc:(.text+0xb7c): undefined reference to `std::ios_base::Init::Init()'
ld: OSVRRSMultipole_aB_ps__0___SphericalMultipole_sB_4_c_3_Sb__s__0___Ab__up_.cc:(.text+0xb91): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP0InKet_aB_l__0__i__1___TwoPRep_s001__0__s__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP0InKet_aB_l__0__i__1___TwoPRep_s001__0__s__1___Ab__up_0.cc:(.text+0x3c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP0InKet_aB_l__0__i__1___TwoPRep_s001__0__s__1___Ab__up_0.cc:(.text+0x51): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP0InBra_aB_f001__0__i__1___TwoPRep_unit__0__unit__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP0InBra_aB_f001__0__i__1___TwoPRep_unit__0__unit__1___Ab__up_0.cc:(.text+0x204c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP0InBra_aB_f001__0__i__1___TwoPRep_unit__0__unit__1___Ab__up_0.cc:(.text+0x2061): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP1InKet_aB_l__0__h__1___TwoPRep_s__0__s100__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP1InKet_aB_l__0__h__1___TwoPRep_s__0__s100__1___Ab__up_0.cc:(.text+0x3c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP1InKet_aB_l__0__h__1___TwoPRep_s__0__s100__1___Ab__up_0.cc:(.text+0x51): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_d__0___CartesianMultipole_sB_2_c_0_c_0_Sb__g__0___Ab__up_.o): in function `__sti__$E':
CR_aB_d__0___CartesianMultipole_sB_2_c_0_c_0_Sb__g__0___Ab__up_.cc:(.text+0x94c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_d__0___CartesianMultipole_sB_2_c_0_c_0_Sb__g__0___Ab__up_.cc:(.text+0x961): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_d__0___CartesianMultipole_sB_1_c_2_c_0_Sb__g__0___Ab__up_.o): in function `__sti__$E':
CR_aB_d__0___CartesianMultipole_sB_1_c_2_c_0_Sb__g__0___Ab__up_.cc:(.text+0x9ec): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_d__0___CartesianMultipole_sB_1_c_2_c_0_Sb__g__0___Ab__up_.cc:(.text+0xa01): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP0InBra_aB_f001__0__h__1___TwoPRep_unit__0__unit__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP0InBra_aB_f001__0__h__1___TwoPRep_unit__0__unit__1___Ab__up_0.cc:(.text+0x17cc): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP0InBra_aB_f001__0__h__1___TwoPRep_unit__0__unit__1___Ab__up_0.cc:(.text+0x17e1): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(OSVRRP0InBra_aB_d100__0__g__1___TwoPRep_unit__0__unit__1___Ab__up_0.o): in function `__sti__$E':
OSVRRP0InBra_aB_d100__0__g__1___TwoPRep_unit__0__unit__1___Ab__up_0.cc:(.text+0x11cc): undefined reference to `std::ios_base::Init::Init()'
ld: OSVRRP0InBra_aB_d100__0__g__1___TwoPRep_unit__0__unit__1___Ab__up_0.cc:(.text+0x11e1): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP1InKet_aB_l__0__l__1___TwoPRep_s__0__s100__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP1InKet_aB_l__0__l__1___TwoPRep_s__0__s100__1___Ab__up_0.cc:(.text+0x3c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP1InKet_aB_l__0__l__1___TwoPRep_s__0__s100__1___Ab__up_0.cc:(.text+0x51): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_s__0___Kinetic_s__0___Ab__up_.o): in function `__sti__$E':
CR_aB_s__0___Kinetic_s__0___Ab__up_.cc:(.text+0x5c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_s__0___Kinetic_s__0___Ab__up_.cc:(.text+0x71): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_f__0___CartesianMultipole_sB_0_c_3_c_0_Sb__f__0___Ab__up_.o): in function `__sti__$E':
CR_aB_f__0___CartesianMultipole_sB_0_c_3_c_0_Sb__f__0___Ab__up_.cc:(.text+0xadc): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_f__0___CartesianMultipole_sB_0_c_3_c_0_Sb__f__0___Ab__up_.cc:(.text+0xaf1): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_s__0___CartesianMultipole_sB_1_c_2_c_0_Sb__d__0___Ab__up_.o): in function `__sti__$E':
CR_aB_s__0___CartesianMultipole_sB_1_c_2_c_0_Sb__d__0___Ab__up_.cc:(.text+0x11c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_s__0___CartesianMultipole_sB_1_c_2_c_0_Sb__d__0___Ab__up_.cc:(.text+0x131): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP0InKet_aB_l__0__g__1___TwoPRep_s010__0__s__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP0InKet_aB_l__0__g__1___TwoPRep_s010__0__s__1___Ab__up_0.cc:(.text+0x422c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP0InKet_aB_l__0__g__1___TwoPRep_s010__0__s__1___Ab__up_0.cc:(.text+0x4241): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP0InBra_aB_f010__0__i__1___TwoPRep_unit__0__unit__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP0InBra_aB_f010__0__i__1___TwoPRep_unit__0__unit__1___Ab__up_0.cc:(.text+0x202c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP0InBra_aB_f010__0__i__1___TwoPRep_unit__0__unit__1___Ab__up_0.cc:(.text+0x2041): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_d__0___CartesianMultipole_sB_1_c_0_c_2_Sb__g__0___Ab__up_.o): in function `__sti__$E':
CR_aB_d__0___CartesianMultipole_sB_1_c_0_c_2_Sb__g__0___Ab__up_.cc:(.text+0x9fc): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_d__0___CartesianMultipole_sB_1_c_0_c_2_Sb__g__0___Ab__up_.cc:(.text+0xa11): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP0InBra_aB_l001__0__h__1___TwoPRep_s__0__s__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP0InBra_aB_l001__0__h__1___TwoPRep_s__0__s__1___Ab__up_0.cc:(.text+0x3c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP0InBra_aB_l001__0__h__1___TwoPRep_s__0__s__1___Ab__up_0.cc:(.text+0x51): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP0InBra_aB_l001__0__i__1___TwoPRep_s__0__s__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP0InBra_aB_l001__0__i__1___TwoPRep_s__0__s__1___Ab__up_0.cc:(.text+0x3c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP0InBra_aB_l001__0__i__1___TwoPRep_s__0__s__1___Ab__up_0.cc:(.text+0x51): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(OSVRRP0InBra_aB_p100__0__l__1___TwoPRep_s__0__s__1___Ab__up_0.o): in function `__sti__$E':
OSVRRP0InBra_aB_p100__0__l__1___TwoPRep_s__0__s__1___Ab__up_0.cc:(.text+0x1f8c): undefined reference to `std::ios_base::Init::Init()'
ld: OSVRRP0InBra_aB_p100__0__l__1___TwoPRep_s__0__s__1___Ab__up_0.cc:(.text+0x1fa1): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_s__0___CartesianMultipole_sB_0_c_2_c_1_Sb__d__0___Ab__up_.o): in function `__sti__$E':
CR_aB_s__0___CartesianMultipole_sB_0_c_2_c_1_Sb__d__0___Ab__up_.cc:(.text+0x11c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_s__0___CartesianMultipole_sB_0_c_2_c_1_Sb__d__0___Ab__up_.cc:(.text+0x131): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP0InBra_aB_l010__0__h__1___TwoPRep_s__0__s__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP0InBra_aB_l010__0__h__1___TwoPRep_s__0__s__1___Ab__up_0.cc:(.text+0x3c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP0InBra_aB_l010__0__h__1___TwoPRep_s__0__s__1___Ab__up_0.cc:(.text+0x51): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_s__0___CartesianMultipole_sB_1_c_1_c_1_Sb__s__0___Ab__up_.o): in function `__sti__$E':
CR_aB_s__0___CartesianMultipole_sB_1_c_1_c_1_Sb__s__0___Ab__up_.cc:(.text+0x5c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_s__0___CartesianMultipole_sB_1_c_1_c_1_Sb__s__0___Ab__up_.cc:(.text+0x71): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP0InBra_aB_l001__0__l__1___TwoPRep_s__0__s__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP0InBra_aB_l001__0__l__1___TwoPRep_s__0__s__1___Ab__up_0.cc:(.text+0x3c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP0InBra_aB_l001__0__l__1___TwoPRep_s__0__s__1___Ab__up_0.cc:(.text+0x51): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_s__0___Kinetic_h__0___Ab__up_.o): in function `__sti__$E':
CR_aB_s__0___Kinetic_h__0___Ab__up_.cc:(.text+0x60c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_s__0___Kinetic_h__0___Ab__up_.cc:(.text+0x621): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_s__0___CartesianMultipole_sB_0_c_2_c_1_Sb__s__0___Ab__up_.o): in function `__sti__$E':
CR_aB_s__0___CartesianMultipole_sB_0_c_2_c_1_Sb__s__0___Ab__up_.cc:(.text+0x5c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_s__0___CartesianMultipole_sB_0_c_2_c_1_Sb__s__0___Ab__up_.cc:(.text+0x71): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_d__0___CartesianMultipole_sB_1_c_1_c_1_Sb__g__0___Ab__up_.o): in function `__sti__$E':
CR_aB_d__0___CartesianMultipole_sB_1_c_1_c_1_Sb__g__0___Ab__up_.cc:(.text+0x9fc): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_d__0___CartesianMultipole_sB_1_c_1_c_1_Sb__g__0___Ab__up_.cc:(.text+0xa11): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_d__0___CartesianMultipole_sB_0_c_1_c_2_Sb__g__0___Ab__up_.o): in function `__sti__$E':
CR_aB_d__0___CartesianMultipole_sB_0_c_1_c_2_Sb__g__0___Ab__up_.cc:(.text+0x9ec): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_d__0___CartesianMultipole_sB_0_c_1_c_2_Sb__g__0___Ab__up_.cc:(.text+0xa01): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP1InKet_aB_l__0__k__1___TwoPRep_s__0__s001__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP1InKet_aB_l__0__k__1___TwoPRep_s__0__s001__1___Ab__up_0.cc:(.text+0x3c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP1InKet_aB_l__0__k__1___TwoPRep_s__0__s001__1___Ab__up_0.cc:(.text+0x51): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP0InBra_aB_f001__0__ps__1___TwoPRep_unit__0__s__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP0InBra_aB_f001__0__ps__1___TwoPRep_unit__0__s__1___Ab__up_0.cc:(.text+0x3c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP0InBra_aB_f001__0__ps__1___TwoPRep_unit__0__s__1___Ab__up_0.cc:(.text+0x51): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_s__0___CartesianMultipole_sB_2_c_1_c_0_Sb__d__0___Ab__up_.o): in function `__sti__$E':
CR_aB_s__0___CartesianMultipole_sB_2_c_1_c_0_Sb__d__0___Ab__up_.cc:(.text+0x11c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_s__0___CartesianMultipole_sB_2_c_1_c_0_Sb__d__0___Ab__up_.cc:(.text+0x131): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_DerivGaussP1InKet_aB_l__0__i__1___TwoPRep_s__0__s100__1___Ab__up_0.o): in function `__sti__$E':
CR_DerivGaussP1InKet_aB_l__0__i__1___TwoPRep_s__0__s100__1___Ab__up_0.cc:(.text+0x3c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_DerivGaussP1InKet_aB_l__0__i__1___TwoPRep_s__0__s100__1___Ab__up_0.cc:(.text+0x51): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_f__0___Kinetic_h__0___Ab__up_.o): in function `__sti__$E':
CR_aB_f__0___Kinetic_h__0___Ab__up_.cc:(.text+0x335c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_f__0___Kinetic_h__0___Ab__up_.cc:(.text+0x3371): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(OSVRRP0InBra_aB_d001__0__h__1___TwoPRep_unit__0__unit__1___Ab__up_0.o): in function `__sti__$E':
OSVRRP0InBra_aB_d001__0__h__1___TwoPRep_unit__0__unit__1___Ab__up_0.cc:(.text+0x1c4c): undefined reference to `std::ios_base::Init::Init()'
ld: OSVRRP0InBra_aB_d001__0__h__1___TwoPRep_unit__0__unit__1___Ab__up_0.cc:(.text+0x1c61): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_s__0___CartesianMultipole_sB_0_c_0_c_3_Sb__d__0___Ab__up_.o): in function `__sti__$E':
CR_aB_s__0___CartesianMultipole_sB_0_c_0_c_3_Sb__d__0___Ab__up_.cc:(.text+0x11c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_s__0___CartesianMultipole_sB_0_c_0_c_3_Sb__d__0___Ab__up_.cc:(.text+0x131): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_s__0___CartesianMultipole_sB_0_c_1_c_2_Sb__d__0___Ab__up_.o): in function `__sti__$E':
CR_aB_s__0___CartesianMultipole_sB_0_c_1_c_2_Sb__d__0___Ab__up_.cc:(.text+0x12c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_s__0___CartesianMultipole_sB_0_c_1_c_2_Sb__d__0___Ab__up_.cc:(.text+0x141): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(OSVRRP0InBra_aB_d100__0__h__1___TwoPRep_unit__0__unit__1___Ab__up_0.o): in function `__sti__$E':
OSVRRP0InBra_aB_d100__0__h__1___TwoPRep_unit__0__unit__1___Ab__up_0.cc:(.text+0x19dc): undefined reference to `std::ios_base::Init::Init()'
ld: OSVRRP0InBra_aB_d100__0__h__1___TwoPRep_unit__0__unit__1___Ab__up_0.cc:(.text+0x19f1): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_s__0___CartesianMultipole_sB_2_c_0_c_1_Sb__d__0___Ab__up_.o): in function `__sti__$E':
CR_aB_s__0___CartesianMultipole_sB_2_c_0_c_1_Sb__d__0___Ab__up_.cc:(.text+0x11c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_s__0___CartesianMultipole_sB_2_c_0_c_1_Sb__d__0___Ab__up_.cc:(.text+0x131): undefined reference to `std::ios_base::Init::~Init()'
ld: /home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/lib/.libs/libint2.a(CR_aB_s__0___CartesianMultipole_sB_3_c_0_c_0_Sb__d__0___Ab__up_.o): in function `__sti__$E':
CR_aB_s__0___CartesianMultipole_sB_3_c_0_c_0_Sb__d__0___Ab__up_.cc:(.text+0x11c): undefined reference to `std::ios_base::Init::Init()'
ld: CR_aB_s__0___CartesianMultipole_sB_3_c_0_c_0_Sb__d__0___Ab__up_.cc:(.text+0x131): undefined reference to `std::ios_base::Init::~Init()'
make[1]: *** [Makefile:35: fortran_example] Error 1
make[1]: Leaving directory '/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/build/libint-v2.6.0-cp2k-lmax-5/fortran'
make: *** [Makefile:38: fortran] Error 1
Step libint took 824.00 seconds.

Best

Jibiao Li

On Wed, 28 Jun 2023 at 15:42, Krack Matthias <matthias.krack at psi.ch<mailto:matthias.krack at psi.ch>> wrote:
Hi

The suggested install procedure with the Intel Classic compilers version 2021.9.0 available with Intel oneAPI 2023.1 is

git clone --recursive -b support/v2023.1 https://github.com/cp2k/cp2k.git cp2k
cd cp2k
source arch/Linux-intel-x86_64.psmp
make -j ARCH=Linux-intel-x86_64 VERSION=psmp

HTH

Matthias

From: cp2k at googlegroups.com<mailto:cp2k at googlegroups.com> <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of Jibiao Li <science.sweden at gmail.com<mailto:science.sweden at gmail.com>>
Date: Wednesday, 28 June 2023 at 01:37
To: cp2k at googlegroups.com<mailto:cp2k at googlegroups.com> <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>
Subject: [CP2K:18999] Compilation errors of cp2k 2023.1 on ubuntu 22.04
Hi all,

I am new to both linux and cp2k. Everything can not be continued without your help!

I got the code with the following command: "git clone -b support/v2023.1 --recursive https://github.com/cp2k/cp2k.git cp2k".

I tried to run the toolchain script by the following options:
./install_cp2k_toolchain.sh --with-intel=system --with-gcc=no --mpi-mode=openmpi --math-mode=mkl --with-cmake=system --with-libint=no --with-libxsmm=no --with-elpa=no --with-pexsi=no --with-quip=no --with-plumed=no --with-spglib=install --with-cosma=no --with-libvori=no --with-gsl=no --with-spfft=no --with-hdf5=no --with-spla=no --with-mkl=system  --with-fftw=install --with-libxc=install --with-sirius=install

After revision of the generated local.psmp file, I tried to make the code by the command "make -j 104 ARCH=local VERSION=psmp". However, I got the following errors:

/home/jibiaoli/codes/openmpi-4.1.5/bin/mpicc -c -fopenmp -fp-model precise -g -qopenmp-simd -traceback -xHost    -I/home/jibiaoli/codes/openmpi-4.1.5/include  -m64 -I/home/jibiaoli/intel/oneapi/mkl/2022.1.0/include -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/include' -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libvdwxc-0.4.0/include -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spglib-1.16.2/include  -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include -std=c11 -Wall -Wextra -Werror  -Wno-deprecated-declarations -D__parallel -D__MKL -D__FFTW3  -D__LIBXC -D__LIBVDWXC -D__SPGLIB  -D__SIRIUS   /home/jibiaoli/codes/cp2k-2023.1/src/grid/grid_unittest.c
remark #11074: Inlining inhibited by limit max-size
remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
/home/jibiaoli/codes/cp2k-2023.1/src/dbm/dbm_matrix.c(327): error #279: controlling expression is constant
    assert(omp_get_num_threads() == omp_get_max_threads() &&
    ^

/home/jibiaoli/codes/cp2k-2023.1/src/dbm/dbm_matrix.c(427): error #279: controlling expression is constant
    assert(omp_get_num_threads() == omp_get_max_threads() &&
    ^

/home/jibiaoli/codes/cp2k-2023.1/tools/build_utils/fypp -n /home/jibiaoli/codes/cp2k-2023.1/src/motion/dumpdcd.F dumpdcd.F90
compilation aborted for /home/jibiaoli/codes/cp2k-2023.1/src/dbm/dbm_matrix.c (code 2)
remark #11074: Inlining inhibited by limit max-size
remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
make[3]: *** [/home/jibiaoli/codes/cp2k-2023.1/Makefile:522: dbm_matrix.o] Error 2
make[3]: *** Waiting for unfinished jobs....
/home/jibiaoli/codes/openmpi-4.1.5/bin/mpif90 -c -fopenmp -fp-model precise -g -qopenmp-simd -traceback -xHost    -I/home/jibiaoli/codes/openmpi-4.1.5/include  -m64 -I/home/jibiaoli/intel/oneapi/mkl/2022.1.0/include -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/include'  -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libvdwxc-0.4.0/include -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spglib-1.16.2/include  -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include   -D__parallel -D__MKL -D__FFTW3  -D__LIBXC -D__LIBVDWXC -D__SPGLIB  -D__SIRIUS    -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"2023? 06? 24? ??? 16:34:45 CST\"" -D__COMPILE_HOST="\"ubuntua\"" -D__COMPILE_REVISION="\"git:b888bd8\"" -D__DATA_DIR="\"/home/jibiaoli/codes/cp2k-2023.1/data\"" -D__SHORT_FILE__="\"pw/fft/fft_kinds.F\"" -I'/home/jibiaoli/codes/cp2k-2023.1/src/pw/fft/' -I'/home/jibiaoli/codes/cp2k-2023.1/obj/local/psmp/exts/dbcsr' fft_kinds.F90
/home/jibiaoli/codes/cp2k-2023.1/src/base/kinds.F(77): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.
      WRITE (iw, '( /,T2,A,T79,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8) )') &
----------------------------------------------------------------^
/home/jibiaoli/codes/cp2k-2023.1/src/base/kinds.F(84): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.
      WRITE (iw, '( /,T2,A,T79,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8) )') &
----------------------------------------------------------------^
remark #11074: Inlining inhibited by limit max-size
remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
remark #11074: Inlining inhibited by limit max-size
remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
remark #11074: Inlining inhibited by limit max-size
remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
remark #11074: Inlining inhibited by limit max-size
remark #11074: Inlining inhibited by limit max-total-size
remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
/home/jibiaoli/codes/openmpi-4.1.5/bin/mpif90 -c -fopenmp -fp-model precise -g -qopenmp-simd -traceback -xHost    -I/home/jibiaoli/codes/openmpi-4.1.5/include  -m64 -I/home/jibiaoli/intel/oneapi/mkl/2022.1.0/include -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/include'  -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libvdwxc-0.4.0/include -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spglib-1.16.2/include  -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include   -D__parallel -D__MKL -D__FFTW3  -D__LIBXC -D__LIBVDWXC -D__SPGLIB  -D__SIRIUS    -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"2023? 06? 24? ??? 16:34:45 CST\"" -D__COMPILE_HOST="\"ubuntua\"" -D__COMPILE_REVISION="\"git:b888bd8\"" -D__DATA_DIR="\"/home/jibiaoli/codes/cp2k-2023.1/data\"" -D__SHORT_FILE__="\"motion/dumpdcd.F\"" -I'/home/jibiaoli/codes/cp2k-2023.1/src/motion/' -I'/home/jibiaoli/codes/cp2k-2023.1/obj/local/psmp/exts/dbcsr' dumpdcd.F90
remark #11074: Inlining inhibited by limit max-size
remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
remark #11074: Inlining inhibited by limit max-size
remark #11074: Inlining inhibited by limit max-total-size
remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
remark #11074: Inlining inhibited by limit max-size
remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
remark #11074: Inlining inhibited by limit max-size
remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
remark #11074: Inlining inhibited by limit max-size
remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
remark #11074: Inlining inhibited by limit max-size
remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo
make[2]: *** [/home/jibiaoli/codes/cp2k-2023.1/Makefile:146: all] Error 2
make[1]: *** [/home/jibiaoli/codes/cp2k-2023.1/Makefile:128: psmp] Error 2
make: *** [Makefile:123: all] Error 2

local.psmp file:

CC          = /home/jibiaoli/codes/openmpi-4.1.5/bin/mpicc
CXX         = /home/jibiaoli/codes/openmpi-4.1.5/bin/mpic++
AR          = ar -r
FC          = /home/jibiaoli/codes/openmpi-4.1.5/bin/mpif90
LD          = /home/jibiaoli/codes/openmpi-4.1.5/bin/mpif90
#
DFLAGS      =  -D__parallel -D__MKL -D__FFTW3  -D__LIBXC -D__LIBVDWXC -D__SPGLIB  -D__SIRIUS
#
WFLAGS      =
#
FCDEBFLAGS  =

CFLAGS      = -fopenmp -fp-model precise -g -qopenmp-simd -traceback -xHost  $(PROFOPT)  -I/home/jibiaoli/codes/openmpi-4.1.5/include  -m64 -I/home/jibiaoli/intel/oneapi/mkl/2022.1.0/include -I'/home/jibi
aoli/codes/cp2k-2023.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/include' -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/inst
all/libvdwxc-0.4.0/include -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spglib-1.16.2/include  -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include -std=c11 -Wall
-Wextra -Werror  -Wno-deprecated-declarations $(DFLAGS)

FCFLAGS     = -fopenmp -fp-model precise -g -qopenmp-simd -traceback -xHost  $(PROFOPT)  -I/home/jibiaoli/codes/openmpi-4.1.5/include  -m64 -I/home/jibiaoli/intel/oneapi/mkl/2022.1.0/include -I'/home/jibi
aoli/codes/cp2k-2023.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/include'  -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/ins
tall/libvdwxc-0.4.0/include -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spglib-1.16.2/include  -I/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/include $(FCDEBFLAGS)
$(WFLAGS) $(DFLAGS)

CXXFLAGS    = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native --std=c++14 $(DFLAGS) -Wno-deprecated-declarations
#
LDFLAGS     =  $(FCFLAGS) -Wl,--enable-new-dtags -L/home/jibiaoli/codes/openmpi-4.1.5/lib -Wl,-rpath -Wl,/home/jibiaoli/codes/openmpi-4.1.5/lib -Wl,--enable-new-dtags   -L'/home/jibiaoli/codes/cp2k-2023.1
/tools/toolchain/install/fftw-3.3.10/lib' -Wl,-rpath,'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/fftw-3.3.10/lib' -L'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/lib'
 -Wl,-rpath,'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libxc-6.0.0/lib'  -L'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath,'/home/jibiaoli/codes/cp2
k-2023.1/tools/toolchain/install/libvdwxc-0.4.0/lib' -L'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spglib-1.16.2/lib' -Wl,-rpath,'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/spg
lib-1.16.2/lib'  -L'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/lib' -Wl,-rpath,'/home/jibiaoli/codes/cp2k-2023.1/tools/toolchain/install/sirius-7.3.2/lib'

LIBS        = -lsirius -lsymspg -lvdwxc -lxcf03 -lxc -lfftw3_mpi -lfftw3 -lfftw3_omp   -lmpi  -L/home/jibiaoli/intel/oneapi/mkl/2022.1.0/lib/intel64 -Wl,-rpath,/home/jibiaoli/intel/oneapi/mkl/2022.1.0/lib
/intel64 -lmkl_scalapack_lp64 -Wl,--start-group -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group -lpthread -lm -ldl -lstdc++

Your help is highly required!

Best Regards

Jibiao Li

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