-------------------------------------------------------------------------------------------- Sample output 1 (2014 version) ============================== Executing integ... Allocation of 121.1 Gbytes of memory... Number of atoms: 4 Charge: 0 Number of electrons: 14 Number of core electrons: 4 Spin multiplicity: 1 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 C 0.00000000 0.00000000 1.14458538 12.000000 6 2 C 0.00000000 0.00000000 -1.14458538 12.000000 6 3 H 0.00000000 0.00000000 3.15055803 1.007825 1 4 H 0.00000000 0.00000000 -3.15055803 1.007825 1 This molecule is linear. Rotational constants [cm-1]: 1.170080107616 Point group: Dxh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 C 0.00000000 0.00000000 1.14458538 2 C 0.00000000 0.00000000 -1.14458538 3 H 0.00000000 0.00000000 3.15055803 4 H 0.00000000 0.00000000 -3.15055803 Nuclear repulsion energy [au]: 24.660909335402 Basis set information: Maximum angular momentum: f Maximum number of contracted Gaussians: 4 Maximum number of primitive Gaussians: 10 Spherical harmonic GTOs are used. 1 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 2 C cc-pvtz [ 10s 5p 2d 1f | 4s 3p 2d 1f ] 3 H cc-pvdz [ 4s 1p | 2s 1p ] 4 H cc-pvdz [ 4s 1p | 2s 1p ] Total number of basis functions: 70 Generating initial guess for the SCF calculation... Fatal error in pwd > junkscript. Program will stop. Fatal error in echo " ************************ "`date +"%F %T"`" *************************". Program will stop. -------------------------------------------------------------------------------------------- ============================== Sample output 2 (2015 version) ============================== Executing integ... Allocation of 121.1 Gbytes of memory... Fatal error in which dmrcc > mrccjunk1. Program will stop. Fatal error in echo " ************************ "`date +"%F %T"`" *************************". Program will stop. -------------------------------------------------------------------------------------------- ====================================== Compilation log (2014 version, edited) ====================================== ./build.mrcc Intel -pOMP MRCC installation Intel Fortran Compiler Version 14 Fortran compiler: ifort C compiler: icc FC options: -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP CC options: -DIntel -DINT64 -DOMP Compiling mrcc with options -fpp -O3 -i8 -assume byterecl -DIntel -DINT64 -DOMP -openmp ...(etc)... Linking goldstone with libraries: -mkl=parallel -lpthread ...(etc)... MRCC has been installed successfully! icc -v icc version 14.0.1 (gcc version 4.8.0 compatibility) ifort -v ifort version 14.0.1 -------------------------------------------------------------------------------------------- ====================================== Libraries: ldd output ====================================== euler05> ldd dmrcc linux-vdso.so.1 => (0x00007fff683ad000) libmkl_intel_ilp64.so => /cluster/apps/intel/composer_xe_2013_sp1.1.106/composer_xe_2013_sp1.1.106/mkl/lib/intel64/libmkl_intel_ilp64.so (0x00007ff5583aa000) libmkl_intel_thread.so => /cluster/apps/intel/composer_xe_2013_sp1.1.106/composer_xe_2013_sp1.1.106/mkl/lib/intel64/libmkl_intel_thread.so (0x00007ff5573ec000) libmkl_core.so => /cluster/apps/intel/composer_xe_2013_sp1.1.106/composer_xe_2013_sp1.1.106/mkl/lib/intel64/libmkl_core.so (0x00007ff555d2e000) libiomp5.so => /cluster/apps/intel/composer_xe_2013_sp1.1.106/composer_xe_2013_sp1.1.106/compiler/lib/intel64/libiomp5.so (0x00007ff555a12000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00007ff5557e6000) libm.so.6 => /lib64/libm.so.6 (0x00007ff555562000) libc.so.6 => /lib64/libc.so.6 (0x00007ff5551cd000) libgcc_s.so.1 => /cluster/apps/gcc/4.8.2/lib64/libgcc_s.so.1 (0x00007ff554fb8000) libdl.so.2 => /lib64/libdl.so.2 (0x00007ff554db4000) /lib64/ld-linux-x86-64.so.2 (0x00007ff558ac7000) -------------------------------------------------------------------------------------------- =========== Input file =========== # MRCC calculation basis=atomtype c:cc-pVTZ h:cc-pVDZ calc=CCSDT(Q) charge= 0 mem= 60000MB MRCC calculation unit=bohr geom=xyz 4 C 0.00000000000000 0.00000000000000 1.14458537600478 C 0.00000000000000 0.00000000000000 -1.14458537600478 H 0.00000000000000 0.00000000000000 3.15055803291694 H 0.00000000000000 0.00000000000000 -3.15055803291694 --------------------------------------------------------------------------------------------