<div dir="ltr"><div>Hi Matthias </div><div> </div><div>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? </div><div> </div>==================== 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. <div> </div><div>Best</div><div> </div><div>Jibiao Li</div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 28 Jun 2023 at 15:42, Krack Matthias <<a href="mailto:matthias.krack@psi.ch">matthias.krack@psi.ch</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class="msg-2142726475262469553"> <div lang="en-CH" style="overflow-wrap: break-word;"> <div class="m_-2142726475262469553WordSection1"> 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 <a href="https://github.com/cp2k/cp2k.git" target="_blank">https://github.com/cp2k/cp2k.git</a> cp2k cd cp2k source arch/Linux-intel-x86_64.psmp make -j ARCH=Linux-intel-x86_64 VERSION=psmp HTH Matthias <div id="m_-2142726475262469553mail-editor-reference-message-container"> <div> <div style="border-right:none;border-bottom:none;border-left:none;border-top:1pt solid rgb(181,196,223);padding:3pt 0cm 0cm"> From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Jibiao Li <<a href="mailto:science.sweden@gmail.com" target="_blank">science.sweden@gmail.com</a>> Date: Wednesday, 28 June 2023 at 01:37 To: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> Subject: [CP2K:18999] Compilation errors of cp2k 2023.1 on ubuntu 22.04 </div> <div> <div> <div> <div> Hi all, </div> <div> </div> <div> I am new to both linux and cp2k. Everything can not be continued without your help! </div> <div> </div> <div> I got the code with the following command: "git clone -b support/v2023.1 --recursive <a href="https://github.com/cp2k/cp2k.git" target="_blank">https://github.com/cp2k/cp2k.git</a> cp2k". </div> <div> </div> <div> I tried to run the toolchain script by the following options: </div> <div> ./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 </div> <div> </div> <div> 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: </div> <div> </div> <div> <div> /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 </div> <div> remark #11074: Inlining inhibited by limit max-size </div> <div> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo </div> <div> /home/jibiaoli/codes/cp2k-2023.1/src/dbm/dbm_matrix.c(327): error #279: controlling expression is constant </div> <div> assert(omp_get_num_threads() == omp_get_max_threads() && </div> <div> ^ </div> <div> </div> <div> /home/jibiaoli/codes/cp2k-2023.1/src/dbm/dbm_matrix.c(427): error #279: controlling expression is constant </div> <div> assert(omp_get_num_threads() == omp_get_max_threads() && </div> <div> ^ </div> <div> </div> <div> /home/jibiaoli/codes/cp2k-2023.1/tools/build_utils/fypp -n /home/jibiaoli/codes/cp2k-2023.1/src/motion/dumpdcd.F dumpdcd.F90 </div> <div> compilation aborted for /home/jibiaoli/codes/cp2k-2023.1/src/dbm/dbm_matrix.c (code 2) </div> <div> remark #11074: Inlining inhibited by limit max-size </div> <div> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo </div> <div> make[3]: *** [/home/jibiaoli/codes/cp2k-2023.1/Makefile:522: dbm_matrix.o] Error 2 </div> <div> make[3]: *** Waiting for unfinished jobs.... </div> <div> /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年 06月 24日 星期六 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 </div> <div> /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'. </div> <div> WRITE (iw, '( /,T2,A,T79,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8) )') & </div> <div> ----------------------------------------------------------------^ </div> <div> /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'. </div> <div> WRITE (iw, '( /,T2,A,T79,A,2(/,T2,A,T75,I6),3(/,T2,A,T67,E14.8) )') & </div> <div> ----------------------------------------------------------------^ </div> <div> remark #11074: Inlining inhibited by limit max-size </div> <div> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo </div> <div> remark #11074: Inlining inhibited by limit max-size </div> <div> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo </div> <div> remark #11074: Inlining inhibited by limit max-size </div> <div> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo </div> <div> remark #11074: Inlining inhibited by limit max-size </div> <div> remark #11074: Inlining inhibited by limit max-total-size </div> <div> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo </div> <div> /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年 06月 24日 星期六 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 </div> <div> remark #11074: Inlining inhibited by limit max-size </div> <div> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo </div> <div> remark #11074: Inlining inhibited by limit max-size </div> <div> remark #11074: Inlining inhibited by limit max-total-size </div> <div> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo </div> <div> remark #11074: Inlining inhibited by limit max-size </div> <div> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo </div> <div> remark #11074: Inlining inhibited by limit max-size </div> <div> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo </div> <div> remark #11074: Inlining inhibited by limit max-size </div> <div> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo </div> <div> remark #11074: Inlining inhibited by limit max-size </div> <div> remark #11076: To get full report use -qopt-report=4 -qopt-report-phase ipo </div> <div> make[2]: *** [/home/jibiaoli/codes/cp2k-2023.1/Makefile:146: all] Error 2 </div> <div> make[1]: *** [/home/jibiaoli/codes/cp2k-2023.1/Makefile:128: psmp] Error 2 </div> <div> make: *** [Makefile:123: all] Error 2 </div> <div> </div> </div> <div> local.psmp file: </div> <div> </div> <div> CC = /home/jibiaoli/codes/openmpi-4.1.5/bin/mpicc </div> <div> CXX = /home/jibiaoli/codes/openmpi-4.1.5/bin/mpic++ </div> <div> AR = ar -r </div> <div> FC = /home/jibiaoli/codes/openmpi-4.1.5/bin/mpif90 </div> <div> LD = /home/jibiaoli/codes/openmpi-4.1.5/bin/mpif90 </div> <div> # </div> <div> DFLAGS = -D__parallel -D__MKL -D__FFTW3 -D__LIBXC -D__LIBVDWXC -D__SPGLIB -D__SIRIUS </div> <div> # </div> <div> WFLAGS = </div> <div> # </div> <div> FCDEBFLAGS = </div> <div> </div> <div> 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 </div> <div> 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 </div> <div> 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 </div> <div> -Wextra -Werror -Wno-deprecated-declarations $(DFLAGS) </div> <div> </div> <div> 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 </div> <div> 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 </div> <div> 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) </div> <div> $(WFLAGS) $(DFLAGS) </div> <div> </div> <div> CXXFLAGS = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native --std=c++14 $(DFLAGS) -Wno-deprecated-declarations </div> <div> # </div> <div> 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 </div> <div> /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' </div> <div> -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 </div> <div> 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 </div> <div> 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' </div> <div> </div> <div> 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 </div> <div> /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++ </div> <div> </div> <div> Your help is highly required! </div> <div> </div> <div> Best Regards </div> <div> </div> <div> Jibiao Li </div> <div> </div> </div> </div> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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