(find antechamber -name '*.out' -o -name '*.log' -o -name '*.lib' -o \ -name "*.dif" | \ while read dif ;\ do \ rm -f $dif ;\ done ;\ ) (cd leap && /bin/rm -f *.log *.out *.lib *.top ) (cd ptraj_rmsa && /bin/rm -f *.dif ) (cd ptraj_matrix && /bin/rm -f *.dif ) (cd ptraj_rms && /bin/rm -f *.dif ) (cd ptraj_les && /bin/rm -f *.dif ) (find sleap -name '*.out' -o -name '*.log' -o -name '*.lib' -o \ -name "*.dif" | \ while read dif ;\ do \ rm -f $dif ;\ done ;\ ) (find sqm -name '*.out' -o -name '*.dif' | \ while read dif ;\ do \ rm -f $dif ;\ done ;\ ) /bin/rm -f TEST_FAILURES.diff cd nab && make -k testlibrism Running test to make dna duplex: Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.duplex: Program error make[1]: *** [duplex_test] Error 1 Running test to computed 3DNA deformation energies: diffing deform.out.check with deform.out PASSED ============================================================== Running Reflexive test: diffing ref.out.check with ref.out PASSED ============================================================== Running test of hashed arrays: diffing hash.out.check with hash.out PASSED ============================================================== Running test to compute chemical shifts (this tests many parts of the compiler and libraries) Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.shifts: Program error make[1]: *** [shifts_test] Error 1 Running test to do simple minimization (this tests the molecular mechanics interface) Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.sff: Program error make[1]: *** [sff_test] Error 1 Running test to do simple minimization with shake (this tests the molecular mechanics interface) Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.shake: Program error make[1]: *** [rattle_min_test] Error 1 Running test of fibre-diffraction module Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.fd: Program error make[1]: *** [fd_test] Error 1 Running test to do simple minimization (this tests the generalized Born implementation) Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.gb: Program error make[1]: *** [gb_test] Error 1 Running test to do simple minimization (this tests the generalized Born implementation) Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.xfin: Program error make[1]: *** [xfin_test] Error 1 Running test to do simple minimization (this tests the LCPO surface area) Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.gbsa: Program error make[1]: *** [gbsa_test] Error 1 Running test to do simple minimization (this tests the ao generalized Born implementation) Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.gb2: Program error make[1]: *** [gb2_test] Error 1 Running test to do molecular dynamics with rattle Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.rattle_md: Program error make[1]: *** [rattle_md_test] Error 1 Running test of randomized embedding Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.rembed: Program error make[1]: *** [rembed_test] Error 1 Running test to compute NAB energy of 3dfr minus waters. Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.dhfrndpmtx: Program error make[1]: *** [dhfrndpmtx_test] Error 1 Running test to compute GB Newton-Raphson and normal modes: Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.asp: Program error make[1]: *** [asp_test] Error 1 Running test to compute non-GB Newton-Raphson and normal modes: Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.aspnb: Program error make[1]: *** [aspnb_test] Error 1 Running test to create Amber force-field description Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.prm: Program error make[1]: *** [prm_test] Error 1 Running test to create a simple mmCIF file Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.cif: Program error make[1]: *** [cif_test] Error 1 Running test to do simple xmin minimization Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.xmin: Program error make[1]: *** [xmin_test] Error 1 Running test to do simple lmod optimization Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.lmod: Program error make[1]: *** [lmod_test] Error 1 Running test to compute GB normal modes using DSYEVD: Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.nmode1: Program error make[1]: *** [nmode1_test] Error 1 Running test to compute GB normal modes using DSAUPD: Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.nmode2: Program error make[1]: *** [nmode2_test] Error 1 Running test to compute Langevin modes: Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.nmode3: Program error make[1]: *** [nmode3_test] Error 1 Running test of the isotropic periodic sum technique Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.ips: Program error make[1]: *** [ips_test] Error 1 Running test to do simple minimization (libpbsa) (this tests the PBSA implementation) Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.pbsa: Program error make[1]: *** [pbsa_test] Error 1 Running test to do simple minimization (librism) (this tests the 3D-RISM implementation) Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.rism_min: Program error make[1]: *** [rism_test] Error 1 Running test to do basic MD (librism) (this tests the 3D-RISM-KH implementation) Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.rism_md: Program error make[1]: *** [rism_md_test] Error 1 Running test to do basic MD (librism) (this tests the 3D-RISM-KH precission) Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.rism_dist: Program error make[1]: *** [rism_dist] Error 1 Running test to do basic MD (librism) (this tests the 3D-RISM-HNC implementation) Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.rism_hnc: Program error make[1]: *** [rism_hnc] Error 1 Running test for ionic solvent and charge solute (this tests the 3D-RISM-KH implementation) Undefined symbols: "_rfftwnd_f77_destroy_plan_", referenced from: ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_reallocbox in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) ___rism3d_c_MOD_rism3d_destroy in libnab.a(rism3d_c.o) "_rfftwnd_f77_one_real_to_complex_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) "_rfftw3d_f77_create_plan_", referenced from: ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) ___rism_fft_MOD_fftw_make_plans in libnab.a(rism_fft.o) "_rfftwnd_f77_one_complex_to_real_", referenced from: ___rism_fft_MOD_rlft3i in libnab.a(rism_fft.o) ld: symbol(s) not found collect2: ld returned 1 exit status cc failed! ./Run.rism_ion: Program error make[1]: *** [rism_ion] Error 1 make[1]: Target `testlibrism' not remade because of errors. make: *** [test.nab] Error 2 cd ptraj_rmsa && ./Run.rms diffing rms.dat.save with rms.dat PASSED ============================================================== cd ptraj_rms && ./Run.rms ptraj: test rms and 2drms commands diffing rms_fit.dat.save with rms_fit.dat PASSED ============================================================== diffing rms_nofit.dat.save with rms_nofit.dat PASSED ============================================================== diffing rms2d.ps.save with rms2d.ps PASSED ============================================================== cd ptraj_matrix && ./Run.matrix ptraj: analyze fluctuation matrices diffing 1rrb_vac_distmat.dat.save with 1rrb_vac_distmat.dat PASSED ============================================================== cd ptraj_order && ./Run.order ptraj: calculate S^2 parameters and relaxation rates via IRED matrix diffing orderparam.save with orderparam PASSED ============================================================== diffing noe.save with noe PASSED ============================================================== cd ptraj_trajectory && ./Run.ptraj ptraj: Test processing of trajectories with offsets and compression. diffing rem.crd.combined.save with rem.crd.combined PASSED ============================================================== diffing rem.crd.combined.save with gzip.rem.crd.combined PASSED ============================================================== diffing rem.crd.combined.save with bzip2.rem.crd.combined PASSED ============================================================== cd ptraj_remd_netcdf && ./Run.ptraj netcdf.mod ptraj: Test processing of REMD trajectories. diffing dist.crd.dat.save with dist.crd.dat PASSED ============================================================== ptraj: Test processing of NetCDF REMD trajectories. diffing dist.dat.save with dist.dat PASSED ============================================================== cd ptraj_comprehensive && ./Run.comprehensive netcdf.mod ptraj: Test multiple ptraj actions. diffing dist_end_to_end.list.save with dist_end_to_end.list PASSED ============================================================== diffing omega.save with omega PASSED ============================================================== diffing phi.save with phi PASSED ============================================================== diffing psi.save with psi PASSED ============================================================== diffing watershell.list.save with watershell.list PASSED ============================================================== diffing test.mdcrd.save with test.mdcrd PASSED ============================================================== testing NetCDF... diffing trajectory.mdcrd with trajectory_test.mdcrd PASSED ============================================================== cd antechamber/top2mol2 && ./Run.top2mol2 diffing sustiva.mol2.save with sustiva.mol2 PASSED ============================================================== diffing dna.mol2.save with dna.mol2 PASSED ============================================================== diffing dna_wat.mol2.save with dna_wat.mol2 PASSED ============================================================== diffing aa.mol2.save with aa.mol2 PASSED ============================================================== cd antechamber/database && ./Run.database diffing total.frcmod.save with total.frcmod PASSED ============================================================== diffing total.prepi.save with total.prepi PASSED ============================================================== cd antechamber/bondtype && ./Run.bondtype diffing ABAKOE.prepi.save with ABAKOE.prepi PASSED ============================================================== diffing PFPHHG02.prepi.save with PFPHHG02.prepi PASSED ============================================================== diffing fluorescein2.mol2.save with fluorescein2.mol2 PASSED ============================================================== diffing fluorescein_f2.mol2.save with fluorescein_f2.mol2 PASSED ============================================================== cd antechamber/c60 && ./Run.c60 diffing buckyball.mol2.save with buckyball.mol2 PASSED ============================================================== diffing buckyball.gzmat.save with buckyball.gzmat PASSED ============================================================== diffing buckyball.jcrt.save with buckyball.jcrt PASSED ============================================================== diffing buckyball.prepi.save with buckyball.prepi PASSED ============================================================== diffing buckyball.ac.save with buckyball.ac PASSED ============================================================== cd antechamber/charmm && ./Run.charmm diffing ala2.inp.save with ala2.inp PASSED ============================================================== diffing ala2.rtf.save with ala2.rtf PASSED ============================================================== diffing ala2.prm.save with ala2.prm PASSED ============================================================== diffing ala2_charmm.mol2.save with ala2_charmm.mol2 PASSED ============================================================== cd antechamber/chemokine && ./Run.1b2t diffing 1b2t.mol2.save with 1b2t.mol2 PASSED ============================================================== diffing 1b2t.ac.save with 1b2t.ac PASSED ============================================================== cd antechamber/tp && ./Run.tp diffing tp.mol2.save with tp.mol2 PASSED ============================================================== diffing frcmod.save with frcmod PASSED ============================================================== cd antechamber/ash && ./Run.ash diffing ash.mol2.save with ash.mol2 PASSED ============================================================== diffing frcmod.save with frcmod PASSED ============================================================== cd antechamber/sustiva && ./Run.sustiva diffing sustiva.mol2.save with sustiva.mol2 PASSED ============================================================== diffing frcmod.save with frcmod PASSED ============================================================== diffing leap.out.save with leap.out PASSED ============================================================== cd antechamber/fluorescein && ./Run.fluorescein diffing fluorescein.mol2.save with fluorescein.mol2 PASSED ============================================================== diffing frcmod.save with frcmod PASSED ============================================================== cd antechamber/guanine_amber && ./Run.guanine_amber diffing DGN.mol2.save with DGN.mol2 PASSED ============================================================== cd antechamber/fpph && ./Run.fpph_resp diffing fpph_resp.mol2.save with fpph_resp.mol2 PASSED ============================================================== cd antechamber/residuegen && ./Run.ala diffing ala.ac.save with ala.ac PASSED ============================================================== diffing ala.esp.save with ala.esp PASSED ============================================================== diffing ala.prep.save with ala.prep PASSED ============================================================== cd leap && ./Run.tleap AMBERHOME is set to /Applications/amber11/ Running leap tests on ./tleap -> ../../exe/teLeap building force field libraries: '91 ff.. diffing /Applications/amber11//dat/leap/lib/all_amino91.lib with all_amino91.lib PASSED ============================================================== diffing /Applications/amber11//dat/leap/lib/all_aminoct91.lib with all_aminoct91.lib PASSED ============================================================== diffing /Applications/amber11//dat/leap/lib/all_aminont91.lib with all_aminont91.lib PASSED ============================================================== diffing /Applications/amber11//dat/leap/lib/all_nucleic91.lib with all_nucleic91.lib PASSED ============================================================== diffing /Applications/amber11//dat/leap/lib/ions91.lib with ions91.lib PASSED ============================================================== '94 ff.. diffing /Applications/amber11//dat/leap/lib/all_amino94.lib with all_amino94.lib PASSED ============================================================== diffing /Applications/amber11//dat/leap/lib/all_aminoct94.lib with all_aminoct94.lib PASSED ============================================================== diffing /Applications/amber11//dat/leap/lib/all_aminont94.lib with all_aminont94.lib PASSED ============================================================== diffing /Applications/amber11//dat/leap/lib/all_nucleic94.lib with all_nucleic94.lib PASSED ============================================================== diffing /Applications/amber11//dat/leap/lib/ions94.lib with ions94.lib PASSED ============================================================== loadpdb and saveamberparm: 94 ff.. - aminoan94 comparing topology to earlier leap version.. diffing ff94/all_aminoan94.top with all_aminoan94.top PASSED ============================================================== - aminonc94 comparing topology to earlier leap version.. diffing ff94/all_aminonc94.top with all_aminonc94.top PASSED ============================================================== - dna94 comparing topology to earlier leap version.. diffing ff94/all_dna94.top with all_dna94.top PASSED ============================================================== - rna94 comparing topology to earlier leap version.. diffing ff94/all_rna94.top with all_rna94.top PASSED ============================================================== -------------------------------------------------------------- Notes: - If all tests PASSED, you can 'rm *.log *.out *.lib *.top' - For a discussion of energy differences (sander*.dif) see 0README. - It is common to see round-off differences in the portion of these tests -------------------------------------------------------------- cd sleap && make -k test /bin/rm -f `find . -name "*.dif"` /bin/rm -f TEST_FAILURES.diff cd mdlsdf; ./Run.mdlsdf diffing crown_2.sdf.save with crown_2.sdf PASSED ============================================================== cd tripos; ./Run.tripos diffing wy.mol2.save with wy.mol2 PASSED ============================================================== cd pdbent; ./Run.pdbent1 diffing 1hpv.mol2.save with 1hpv.mol2 PASSED ============================================================== cd pdbent; ./Run.pdbent2 diffing mdl_1hpv.mol2.save with mdl_1hpv.mol2 PASSED ============================================================== cd offlib; ./Run.off diffing hpv.off.save with hpv.off PASSED ============================================================== cd source; ./Run.source diffing source.out.save with source.out PASSED ============================================================== cd prmtop; ./Run.prmtop1 diffing hpv.top.save with hpv.top PASSED ============================================================== diffing hpv.xyz.save with hpv.xyz PASSED ============================================================== cd prmtop; ./Run.prmtop2 This is a long test; please wait patiently... diffing box.out.save with box.out PASSED ============================================================== diffing hpv_box.top.save with hpvbox.top PASSED ============================================================== cd prmtop; ./Run.prmtop3 This is a long test; please wait patiently... diffing hpv_cap.top.save with hpv_cap.top PASSED ============================================================== cd prmtop; ./Run.prmtoppol diffing ubqpol.top.save with ubqpol.top PASSED ============================================================== diffing ubqpol.xyz.save with ubqpol.xyz PASSED ============================================================== cd solvate; ./Run.solvatebox This is a long test; please wait patiently... diffing hpvbox.pdb.save with hpvbox.pdb PASSED ============================================================== diffing hpvbox.top.save with hpvbox.top PASSED ============================================================== cd solvate; ./Run.solvatebox_closeness This is a long test; please wait patiently... diffing hpvbox_closeness.pdb.save with hpvbox_closeness.pdb PASSED ============================================================== cd solvate; ./Run.solvatecap diffing hpvcap.pdb.save with hpvcap.pdb PASSED ============================================================== cd solvate; ./Run.solvateoct This is a long test; please wait patiently... diffing hpvoct.pdb.save with hpvoct.pdb PASSED ============================================================== diffing hpvoct.top.save with hpvoct.top PASSED ============================================================== cd solvate; ./Run.solvateshell This is a long test; please wait patiently... diffing hpvshell.pdb.save with hpvshell.pdb PASSED ============================================================== cd amoeba; ./Run.amoeba diffing jac_2.prmtop.save with jac_2.prmtop PASSED ============================================================== cd amoeba; ./Run.amoeba_sol diffing hpv.prmtop.save with hpv.prmtop PASSED ============================================================== cd builder; ./Run.builder diffing water.mol2.save with water.mol2 PASSED ============================================================== diffing wat2.mol2.save with wat2.mol2 PASSED ============================================================== cd addions; ./Run.addions1 diffing hpv_ion.pdb.save with hpv_ion.pdb PASSED ============================================================== cd addions; ./Run.addions2 diffing hpv_ion2.pdb.save with hpv_ion2.pdb PASSED ============================================================== cd addions; ./Run.addions3 diffing 1zik_ion.mol2.save with 1zik_ion.mol2 PASSED ============================================================== cd molinfo; ./Run.molinfo diffing leap.out.save with leap.out PASSED ============================================================== cd polymer; ./Run.polymer diffing combine.mol2.save with combine.mol2 PASSED ============================================================== diffing sequence.mol2.save with sequence.mol2 PASSED ============================================================== cd polymer; ./Run.impose diffing impose.out.save with impose.out PASSED ============================================================== diffing impose.mol2.save with impose.mol2 PASSED ============================================================== cd polymer; ./Run.polymer2 diffing aa.mol2.save with aa.mol2 PASSED ============================================================== cd polymer; ./Run.zmatrix diffing zmatrix.out.save with zmatrix.out PASSED ============================================================== diffing meoh.mol2.save with meoh.mol2 PASSED ============================================================== cd bondbydis; ./Run.bondbydis diffing wy.sdf.save with wy.sdf PASSED ============================================================== cd DNA; ./Run.DNA1 diffing 132d.mol2.save with 132d.mol2 PASSED ============================================================== cd DNA; ./Run.DNA2 diffing 32d.top.save with 32d.top PASSED ============================================================== cd oldleap; ./Run.oldleap diffing ff91/all_amino91.lib.save with ff91/all_amino91.lib PASSED ============================================================== diffing ff91/all_aminont91.lib.save with ff91/all_aminont91.lib PASSED ============================================================== diffing ff91/all_aminoct91.lib.save with ff91/all_aminoct91.lib PASSED ============================================================== diffing ff91/all_nucleic91.lib.save with ff91/all_nucleic91.lib PASSED ============================================================== diffing ff94/all_amino94.lib.save with ff94/all_amino94.lib PASSED ============================================================== diffing ff94/all_aminont94.lib.save with ff94/all_aminont94.lib PASSED ============================================================== diffing ff94/all_aminoct94.lib.save with ff94/all_aminoct94.lib PASSED ============================================================== diffing ff94/all_nucleic94.lib.save with ff94/all_nucleic94.lib PASSED ============================================================== diffing ff94/all_aminoan94.top.save with ff94/all_aminoan94.top PASSED ============================================================== diffing ff94/all_aminoan94.crd.save with ff94/all_aminoan94.crd PASSED ============================================================== diffing ff94/all_aminonc94.top.save with ff94/all_aminonc94.top PASSED ============================================================== diffing ff94/all_aminonc94.crd.save with ff94/all_aminonc94.crd PASSED ============================================================== diffing ff94/all_dna94.top.save with ff94/all_dna94.top PASSED ============================================================== diffing ff94/all_dna94.crd.save with ff94/all_dna94.crd PASSED ============================================================== diffing ff94/all_rna94.top.save with ff94/all_rna94.top PASSED ============================================================== diffing ff94/all_rna94.crd.save with ff94/all_rna94.crd PASSED ============================================================== cd disulfide; ./Run.auto diffing crn.mol2.save with crn.mol2 PASSED ============================================================== cd disulfide; ./Run.manu diffing crn.mol2.save with crn.mol2 PASSED ============================================================== cd disulfide; ./Run.auto.H diffing crn.H.mol2.save with crn.H.mol2 PASSED ============================================================== diffing crn.top.save with crn.top PASSED ============================================================== diffing crn.xyz.save with crn.xyz PASSED ============================================================== cd propdiol; ./Run.test1 diffing mol.prmtop.save with mol.prmtop PASSED ============================================================== diffing test1.out.save with test1.out PASSED ============================================================== cd propdiol; ./Run.test2 diffing mol2.prmtop.save with mol2.prmtop PASSED ============================================================== diffing test2.out.save with test2.out PASSED ============================================================== cd glycam; ./Run.test1 diffing n.pdb.save with n.pdb PASSED ============================================================== cd transform; ./Run.translate diffing meoh_trans1.mol2.save with meoh_trans1.mol2 PASSED ============================================================== diffing meoh_trans2.mol2.save with meoh_trans2.mol2 PASSED ============================================================== cd 14scale; ./Run.14scale_test1 diffing nma1.prmtop.save with nma1.prmtop PASSED ============================================================== cd 14scale; ./Run.14scale_test2 diffing nma2.prmtop.save with nma2.prmtop PASSED ============================================================== ./cpTESTF.sh cd resp && ./Run.ade RESP stage 1: diffing ade_1st.out.save with ade_1st.out PASSED ============================================================== diffing ade_1st.pch.save with ade_1st.pch PASSED ============================================================== diffing ade_1st_calc.esp.save with ade_1st_calc.esp PASSED ============================================================== RESP stage 2: diffing ade_1st.chg.save with ade_1st.chg PASSED ============================================================== diffing ade_2nd.out.save with ade_2nd.out PASSED ============================================================== diffing ade_2nd.pch.save with ade_2nd.pch PASSED ============================================================== diffing ade_2nd.chg.save with ade_2nd.chg PASSED ============================================================== cd pbsa_dmp && ./Run.dmp.min diffing mdout.dmp.min.save with mdout.dmp.min PASSED ============================================================== cd pbsa_lpb && ./Run.lsolver.min bcoption=5 solvopt=1 diffing out.save/mdout.min_bc5_solv1.save with mdout.min_bc5_solv1 PASSED ============================================================== bcoption=5 solvopt=2 diffing out.save/mdout.min_bc5_solv2.save with mdout.min_bc5_solv2 PASSED ============================================================== bcoption=5 solvopt=3 diffing out.save/mdout.min_bc5_solv3.save with mdout.min_bc5_solv3 PASSED ============================================================== bcoption=5 solvopt=4 diffing out.save/mdout.min_bc5_solv4.save with mdout.min_bc5_solv4 PASSED ============================================================== bcoption=6 solvopt=1 diffing out.save/mdout.min_bc6_solv1.save with mdout.min_bc6_solv1 PASSED ============================================================== bcoption=6 solvopt=3 diffing out.save/mdout.min_bc6_solv3.save with mdout.min_bc6_solv3 PASSED ============================================================== bcoption=6 solvopt=4 diffing out.save/mdout.min_bc6_solv4.save with mdout.min_bc6_solv4 PASSED ============================================================== cd pbsa_tsr && ./Run.tsrb.min diffing mdout.tsrb.min.save with mdout.tsrb.min PASSED ============================================================== cd pbsa_radi && ./Run.ion.min diffing ./out.save/Li.out.save with Li.out PASSED ============================================================== diffing ./out.save/Na.out.save with Na.out PASSED ============================================================== diffing ./out.save/K.out.save with K.out PASSED ============================================================== diffing ./out.save/Rb.out.save with Rb.out PASSED ============================================================== diffing ./out.save/Cs.out.save with Cs.out PASSED ============================================================== diffing ./out.save/F.out.save with F.out PASSED ============================================================== diffing ./out.save/Cl.out.save with Cl.out PASSED ============================================================== diffing ./out.save/IM.out.save with IM.out PASSED ============================================================== diffing ./out.save/Br.out.save with Br.out PASSED ============================================================== diffing ./out.save/I.out.save with I.out PASSED ============================================================== diffing ./out.save/MG.out.save with MG.out PASSED ============================================================== diffing ./out.save/Ca.out.save with Ca.out PASSED ============================================================== diffing ./out.save/Zn.out.save with Zn.out PASSED ============================================================== diffing ./out.save/tp3.out.save with tp3.out PASSED ============================================================== diffing ./out.save/ile.out.save with ile.out PASSED ============================================================== diffing ./out.save/leu.out.save with leu.out PASSED ============================================================== diffing ./out.save/val.out.save with val.out PASSED ============================================================== diffing ./out.save/phe.out.save with phe.out PASSED ============================================================== diffing ./out.save/trp.out.save with trp.out PASSED ============================================================== diffing ./out.save/hid.out.save with hid.out PASSED ============================================================== diffing ./out.save/hie.out.save with hie.out PASSED ============================================================== diffing ./out.save/nhe.out.save with nhe.out PASSED ============================================================== diffing ./out.save/tyr.out.save with tyr.out PASSED ============================================================== diffing ./out.save/ser.out.save with ser.out PASSED ============================================================== diffing ./out.save/thr.out.save with thr.out PASSED ============================================================== diffing ./out.save/cys.out.save with cys.out PASSED ============================================================== diffing ./out.save/cyx.out.save with cyx.out PASSED ============================================================== diffing ./out.save/met.out.save with met.out PASSED ============================================================== diffing ./out.save/lyn.out.save with lyn.out PASSED ============================================================== diffing ./out.save/ash.out.save with ash.out PASSED ============================================================== diffing ./out.save/glh.out.save with glh.out PASSED ============================================================== diffing ./out.save/asn.out.save with asn.out PASSED ============================================================== diffing ./out.save/gln.out.save with gln.out PASSED ============================================================== diffing ./out.save/nma.out.save with nma.out PASSED ============================================================== diffing ./out.save/alabk.out.save with alabk.out PASSED ============================================================== diffing ./out.save/glybk.out.save with glybk.out PASSED ============================================================== diffing ./out.save/probk.out.save with probk.out PASSED ============================================================== diffing ./out.save/da.out.save with da.out PASSED ============================================================== diffing ./out.save/dc.out.save with dc.out PASSED ============================================================== diffing ./out.save/dg.out.save with dg.out PASSED ============================================================== diffing ./out.save/dt.out.save with dt.out PASSED ============================================================== diffing ./out.save/ru.out.save with ru.out PASSED ============================================================== diffing ./out.save/arg.out.save with arg.out PASSED ============================================================== diffing ./out.save/asp.out.save with asp.out PASSED ============================================================== diffing ./out.save/cym.out.save with cym.out PASSED ============================================================== diffing ./out.save/glu.out.save with glu.out PASSED ============================================================== diffing ./out.save/hip.out.save with hip.out PASSED ============================================================== diffing ./out.save/lys.out.save with lys.out PASSED ============================================================== diffing ./out.save/dap.out.save with dap.out PASSED ============================================================== diffing ./out.save/da3p.out.save with da3p.out PASSED ============================================================== diffing ./out.save/da5p.out.save with da5p.out PASSED ============================================================== diffing ./out.save/danp.out.save with danp.out PASSED ============================================================== diffing ./out.save/rap.out.save with rap.out PASSED ============================================================== diffing ./out.save/ra3p.out.save with ra3p.out PASSED ============================================================== diffing ./out.save/ra5p.out.save with ra5p.out PASSED ============================================================== diffing ./out.save/ranp.out.save with ranp.out PASSED ============================================================== cd pbsa_npb && ./test pbsa.ncg.bc5 diffing mdout.110D.min.save with mdout.110D.min PASSED ============================================================== pbsa.ncg.bc6 diffing mdout.110D.min.save with mdout.110D.min PASSED ============================================================== pbsa.nsor.bc5 diffing mdout.110D.min.save with mdout.110D.min PASSED ============================================================== pbsa.nsor.bc6 diffing mdout.110D.min.save with mdout.110D.min PASSED ============================================================== pbsa.asor.bc5 diffing mdout.110D.min.save with mdout.110D.min PASSED ============================================================== pbsa.asor.bc6 diffing mdout.110D.min.save with mdout.110D.min PASSED ============================================================== pbsa.dsor.bc5 diffing mdout.110D.min.save with mdout.110D.min PASSED ============================================================== pbsa.dsor.bc6 diffing mdout.110D.min.save with mdout.110D.min PASSED ============================================================== pbsa.ntmg.bc5 diffing mdout.110D.min.save with mdout.110D.min PASSED ============================================================== pbsa.nticcg.bc5 diffing mdout.110D.min.save with mdout.110D.min PASSED ============================================================== pbsa.nticcg.bc6 diffing mdout.110D.min.save with mdout.110D.min PASSED ============================================================== cd pbsa_frc && ./test dbf_0.argasp checking argasp force PASSED dbf_0.dadt checking dadt force PASSED dbf_0.dgdc checking dgdc force PASSED dbf_0.lysasp checking lysasp force PASSED dbf_0.polyALA checking polyALA force PASSED dbf_0.polyAT checking polyAT force PASSED dbf_1.argasp checking argasp force PASSED dbf_1.dadt checking dadt force PASSED dbf_1.dgdc checking dgdc force PASSED dbf_1.lysasp checking lysasp force PASSED dbf_1.polyALA checking polyALA force PASSED dbf_1.polyAT checking polyAT force PASSED dbf_2.argasp checking argasp force PASSED dbf_2.dadt checking dadt force PASSED dbf_2.dgdc checking dgdc force PASSED dbf_2.lysasp checking lysasp force PASSED dbf_2.polyALA checking polyALA force PASSED dbf_2.polyAT checking polyAT force PASSED cd pbsa_ipb2 && ./Run.110D.min diffing mdout.110D.min.save with mdout.110D.min PASSED ============================================================== cd pbsa_delphi && ./Run.1az6.min diffing mdout.1az6.min.save with mdout.1az6.min PASSED ============================================================== cd ambpdb && ./Run.ambpdb | New format PARM file being parsed. | Version = 1.000 Date = 02/19/04 Time = 15:33:29 diffing restrt.pdb.save with restrt.pdb PASSED ============================================================== cd ambpdb_first_protein && ./Run.ambpdb | New format PARM file being parsed. | Version = 1.000 Date = 02/15/07 Time = 16:57:28 diffing first.pdb.save with first.pdb PASSED ============================================================== cd ambpdb_first_rna && ./Run.ambpdb | New format PARM file being parsed. | Version = 1.000 Date = 05/18/06 Time = 18:52:52 diffing first.pdb.save with first.pdb PASSED ============================================================== cd elsize && ./Run.elsize diffing elsize_out.trxox.save with elsize_out.trxox PASSED ============================================================== cd ./chamber/trans-but-2-ene && ./Run /bin/rm: No match. diffing chamber.out.save with chamber.out PASSED ============================================================== diffing prmtop.save with prmtop PASSED ============================================================== diffing inpcrd.save with inpcrd PASSED ============================================================== cd ./chamber/ala_ala_ala && ./Run /bin/rm: No match. diffing chamber.out.save with chamber.out PASSED ============================================================== diffing prmtop.save with prmtop PASSED ============================================================== diffing inpcrd.save with inpcrd PASSED ============================================================== cd ./chamber/poly_pro_gas && ./Run.poly_pro_gas_chamber diffing chamber.crd.out.save with chamber.crd.out PASSED ============================================================== diffing poly_pro_gas_all22.crd.prmtop.save with poly_pro_gas_all22.crd.prmtop PASSED ============================================================== diffing poly_pro_gas_all22.crd.inpcrd.save with poly_pro_gas_all22.crd.inpcrd PASSED ============================================================== diffing chamber.pdb.out.save with chamber.pdb.out PASSED ============================================================== diffing poly_pro_gas_all22.pdb.prmtop.save with poly_pro_gas_all22.pdb.prmtop PASSED ============================================================== diffing poly_pro_gas_all22.pdb.inpcrd.save with poly_pro_gas_all22.pdb.inpcrd PASSED ============================================================== cd ./chamber/glucose && ./Run /bin/rm: No match. diffing chamber.out.save with chamber.out PASSED ============================================================== diffing prmtop.save with prmtop PASSED ============================================================== diffing inpcrd.save with inpcrd PASSED ============================================================== cd ./chamber/dhfr_gas && ./Run.dhfr_gas_chamber diffing chamber.out.save with chamber.out PASSED ============================================================== diffing dhfr_gas_all22_prot.prmtop.save with dhfr_gas_all22_prot.prmtop PASSED ============================================================== diffing dhfr_gas_all22_prot.inpcrd.save with dhfr_gas_all22_prot.inpcrd PASSED ============================================================== cd ./chamber/dhfr_cmap_pbc && ./Run.dhfr_cmap_pbc_chamber /bin/rm: No match. diffing chamber.out.save with chamber.out PASSED ============================================================== diffing prmtop.save with prmtop PASSED ============================================================== diffing inpcrd.save with inpcrd PASSED ============================================================== cd ./sqm/c2h2 && ./Run diffing c2h2.pm3.sp.out.save with c2h2.pm3.sp.out PASSED ============================================================== diffing c2h2.pm6.sp.out.save with c2h2.pm6.sp.out PASSED ============================================================== diffing c2h2.pm3.go.out.save with c2h2.pm3.go.out PASSED ============================================================== diffing c2h2.pm6.go.out.save with c2h2.pm6.go.out PASSED ============================================================== cd ./sqm/ch3f && ./Run diffing ch3f.pm3.sp.out.save with ch3f.pm3.sp.out PASSED ============================================================== diffing ch3f.pm6.sp.out.save with ch3f.pm6.sp.out PASSED ============================================================== diffing ch3f.pm3.go.out.save with ch3f.pm3.go.out PASSED ============================================================== diffing ch3f.pm6.go.out.save with ch3f.pm6.go.out PASSED ============================================================== cd ./sqm/nma && ./Run ../../check_slko_files.x: Permission denied. diffing nma.pm3.sp.out.save with nma.pm3.sp.out PASSED ============================================================== diffing nma.pm6.sp.out.save with nma.pm6.sp.out PASSED ============================================================== diffing nma.pm3.go.out.save with nma.pm3.go.out PASSED ============================================================== diffing nma.pm6.go.out.save with nma.pm6.go.out PASSED ============================================================== cd ./rism1d/spc && ./Run.spc diffing spc.xvv.save with spc.xvv PASSED ============================================================== cd ./rism1d/spc && ./Run.spc-nacl diffing spc-nacl.xvv.save with spc-nacl.xvv PASSED ============================================================== cd ./rism1d/tip3p && ./Run.tip3p diffing tip3p.xvv.save with tip3p.xvv PASSED ============================================================== cd ./rism1d/tip3p && ./Run.tip3p-nacl diffing tip3p-nacl.xvv.save with tip3p-nacl.xvv PASSED ============================================================== Finished test suite for AmberTools at Mon May 9 10:42:38 EDT 2011. make: Target `test.serial' not remade because of errors. 284 file comparisons passed 0 file comparisons failed 59 tests experienced errors