Checking for updates... Checking for available patches online. This may take a few seconds... Available AmberTools 14 patches: No patches available Available Amber 14 patches: No patches available Searching for python2... Found python2.6: /usr/bin/python2.6 CUDA Version 5.5 detected Detected icc version 12 Detected ifort version 12 Testing the icc compiler: icc -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -o testp testp.c OK Testing the icpc compiler: icpc -o testp testp.cpp OK Testing the ifort compiler: ifort -O0 -o testp testp.f OK Testing mixed C/Fortran compilation: icc -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -c -o testp.c.o testp.c ifort -O0 -c -o testp.f.o testp.f icc -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -o testp testp.c.o testp.f.o -lifport -lifcore -lsvml OK Testing pointer size: icc -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -o test_pointer_size test_pointer_size.c Detected 64 bit operating system. Testing flex: OK Checking NetCDF... Using bundled NetCDF library. Using existing NetCDF in '/home/mhb75/amber14' Checking for zlib: OK Checking for libbz2: OK Skipping configuration of FFTW3 The configuration file, config.h, was successfully created. -------------------------------------------------------------------------------- Environment resource files are provided to set the proper environment variables to use AMBER and AmberTools. If you use a Bourne shell (e.g., bash, sh, zsh, etc.), source the /home/mhb75/amber14/amber.sh file in your shell. Consider adding the line test -f /home/mhb75/amber14/amber.sh && source /home/mhb75/amber14/amber.sh to your startup file (e.g., ~/.bashrc) If you use a C shell (e.g., csh, tcsh), source the /home/mhb75/amber14/amber.csh file in your shell. Consider adding the line test -f /home/mhb75/amber14/amber.csh && source /home/mhb75/amber14/amber.csh to your startup file (e.g., ~/.cshrc) If you have not already done so, you may need to add /usr/local/cuda/lib and/or /usr/local/cuda/lib64 to LD_LIBRARY_PATH using the command export LD_LIBRARY_PATH="/usr/local/cuda/lib:${LD_LIBRARY_PATH}" (bash, sh) setenv LD_LIBRARY_PATH "/usr/local/cuda/lib:${LD_LIBRARY_PATH}" (tcsh, csh) -------------------------------------------------------------------------------- The next step is to type 'make install' Cleaning the src directories. This may take a few moments. Configure complete. cd AmberTools/src && make install make[1]: Entering directory `/home/mhb75/amber14/AmberTools/src' AmberTools14 has no CUDA-enabled components (cd ../../src && make cuda ) make[2]: Entering directory `/home/mhb75/amber14/src' Starting installation of Amber14 (cuda) at Tue Jul 22 14:42:04 CDT 2014. cd pmemd && make cuda make[3]: Entering directory `/home/mhb75/amber14/src/pmemd' make -C src/ cuda make[4]: Entering directory `/home/mhb75/amber14/src/pmemd/src' ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c gbl_constants.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c gbl_datatypes.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c state_info.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c file_io_dat.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c pmemd_lib.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c parallel_dat.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c file_io.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c mdin_ctrl_dat.F90 mdin_ctrl_dat.F90(2186): remark #8290: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+3'. write(mdout,'(5x,3(a,f6.4))') 'bar_l_min =',bar_l_min, & -------------------------^ ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c mdin_emil_dat.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c axis_optimize.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c fft1d.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c charmm.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c -o AmberNetcdf.o ../../../AmberTools/src/lib/AmberNetcdf.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c nextprmtop_section.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c prmtop_dat.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c mdin_ewald_dat.F90 mdin_ewald_dat.F90(895): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'. 9006 format (5x,'Cutoff=',f9.3,3x,'Tol =',e9.3) ---------------------------------------------^ ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c mdin_debugf_dat.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c remd.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c binrestart.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c inpcrd_dat.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c findmask.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c random.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c ti.F90 ti.F90(547): remark #8290: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+3'. write (mdout,'(a,i4,a,20(1x,f6.4))') ' ', bar_states, ' total: ', & ----------------------------------^ ti.F90(2288): remark #8290: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+3'. write (mdout,'(a,f6.4,a,f12.4)') 'Energy at ', & --------------------------^ ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c constraints.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c mol_list.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c extra_pnts_nb14.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c prfs.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c dynamics_dat.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c dynamics.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c pbc.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c energy_records.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c nmr_lib.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c nmr_calls.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c angles.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c angles_ub.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c bonds.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c constantph_dat.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c cmap.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c dihedrals.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c dihedrals_imp.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c bspline.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c emap.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c timers.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c gbsa.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c gb_ene.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c gb_parallel.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c img.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c pme_recip_dat.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c pme_fft_dat.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c pme_blk_fft.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c pme_slab_fft.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c shake.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c cit.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c nb_exclusions.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c parallel.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c bintraj.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c sgld.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c runfiles.F90 runfiles.F90(449): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'. 3 format(a, 20(e16.10, 2x)) ----------------^ runfiles.F90(448): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'. 2 format(a, i8, 20(2x, e16.10)) ------------------------^ runfiles.F90(904): remark #8290: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+3'. 9064 format (1x,'TEMP0= ',f6.1,1x,'SGFT= ',f4.2,1x,'TEMPSG= ',f6.1,1x,& -----------------------------------------------^ ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c amd.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c scaledMD.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c gb_force.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c ene_frc_splines.F90 ene_frc_splines.F90: warning #5462: Global name too long, shortened from: ene_frc_splines_mod_mp_init_ene_frc_splines_dat_$BLK.mdin_ctrl_dat_mod_mp_no_intermolecular_bonds_ to: e_frc_splines_mod_mp_init_ene_frc_splines_dat_$BLK.mdin_ctrl_dat_mod_mp_no_intermolecular_bonds_ # 1 "ene_frc_splines.F90" ^ ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c nb_pairlist.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c loadbal.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c pme_blk_recip.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c pme_slab_recip.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c nbips.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c pme_direct.F90 ./get_nb_energy_lj1264.i(14): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [EED] eed, evdw, ehb, eedvir, virial) ------------------------------^ ./get_nb_energy_ips.i(14): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [EED] eed, evdw, ehb, eedvir, virial) -------------------------^ ./get_nb_energy_ti_AUTO.i(17): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [EED] eed, evdw, ehb, eedvir, virial, img_atm_map) -------------------------^ ./get_nb_energy.i(14): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [EED] eed, evdw, ehb, eedvir, virial) -------------------------^ ./get_nb_energy_lj1264.i(14): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [EVDW] eed, evdw, ehb, eedvir, virial) -----------------------------------^ ./get_nb_energy_ips.i(14): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [EVDW] eed, evdw, ehb, eedvir, virial) ------------------------------^ ./get_nb_energy_ti_AUTO.i(17): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [EVDW] eed, evdw, ehb, eedvir, virial, img_atm_map) ------------------------------^ ./get_nb_energy.i(14): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [EVDW] eed, evdw, ehb, eedvir, virial) ------------------------------^ ./get_nb_energy_lj1264.i(14): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [EHB] eed, evdw, ehb, eedvir, virial) -----------------------------------------^ ./get_nb_energy_ips.i(14): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [EHB] eed, evdw, ehb, eedvir, virial) ------------------------------------^ ./get_nb_energy_ti_AUTO.i(17): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [EHB] eed, evdw, ehb, eedvir, virial, img_atm_map) ------------------------------------^ ./get_nb_energy.i(14): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [EHB] eed, evdw, ehb, eedvir, virial) ------------------------------------^ ./get_nb_energy_lj1264.i(14): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [EEDVIR] eed, evdw, ehb, eedvir, virial) ----------------------------------------------^ ./get_nb_energy_ips.i(14): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [EEDVIR] eed, evdw, ehb, eedvir, virial) -----------------------------------------^ ./get_nb_energy_ti_AUTO.i(17): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [EEDVIR] eed, evdw, ehb, eedvir, virial, img_atm_map) -----------------------------------------^ ./get_nb_energy.i(14): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [EEDVIR] eed, evdw, ehb, eedvir, virial) -----------------------------------------^ ./get_nb_energy_lj1264.i(14): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [VIRIAL] eed, evdw, ehb, eedvir, virial) ------------------------------------------------------^ ./get_nb_energy_ips.i(14): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [VIRIAL] eed, evdw, ehb, eedvir, virial) -------------------------------------------------^ ./get_nb_energy_ti_AUTO.i(17): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [VIRIAL] eed, evdw, ehb, eedvir, virial, img_atm_map) -------------------------------------------------^ ./get_nb_energy.i(14): warning #6843: A dummy argument with an explicit INTENT(OUT) declaration is not given an explicit value. [VIRIAL] eed, evdw, ehb, eedvir, virial) -------------------------------------------------^ ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c pme_force.F90 pme_force.F90(2554): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'. 37 format(5x, 'Atomic VIRIAL: ', 3(1x, e14.8)) --------------------------------------------^ pme_force.F90(2544): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'. 36 format(5x, 'E14 VIRIAL: ', 3(1x, e14.8)) -----------------------------------------^ pme_force.F90(2533): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'. 35 format(5x, 'Self VIRIAL: ', 3(1x, e14.8)) ------------------------------------------^ pme_force.F90(2522): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'. 34 format(5x, 'Recip Disp. VIRIAL: ', 3(1x, e14.8)) -------------------------------------------------^ pme_force.F90(2511): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'. 33 format(5x, 'Adjust VIRIAL: ', 3(1x, e14.8)) --------------------------------------------^ pme_force.F90(2500): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'. 38 format(5x, 'Dir Sum EE vir trace: ', e14.8) ---------------------------------------------^ pme_force.F90(2497): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'. 32 format(5x, 'Direct VIRIAL: ', 3(1x, e14.8)) --------------------------------------------^ pme_force.F90(2486): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'. 31 format(5x, 'Reciprocal VIRIAL: ', 3(1x, e14.8)) ------------------------------------------------^ pme_force.F90(2471): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'. 30 format(5x, 'MOLECULAR VIRIAL: ', 3(1x, e14.8)) -----------------------------------------------^ ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c emil.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c barostats.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c degcnt.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c get_cmdline.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c multipmemd.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c relaxmd.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c constantph.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c remd_exchg.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c runmd.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c runmin.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c veclib.F90 icc -ip -O3 -no-prec-div -xHost -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DBINTRAJ -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c pmemd_clib.c ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c gb_alltasks_setup.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c pme_alltasks_setup.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c pme_setup.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c master_setup.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c pmemd.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c erfcfun.F90 ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/home/mhb75/amber14/include -c charmm_gold.F90 make -C ./cuda make[5]: Entering directory `/home/mhb75/amber14/src/pmemd/src/cuda' ifort -DBINTRAJ -DEMIL -DPUBFFT -ip -O3 -no-prec-div -xHost -DCUDA -Duse_SPFP -I/usr/local/cuda/include -IB40C -IB40C/KernelCommon -c cuda_info.F90 icc -ip -O3 -no-prec-div -xHost -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DBINTRAJ -DCUDA -Duse_SPFP -I/usr/local/cuda/include -IB40C -IB40C/KernelCommon -c gpu.cpp icc -ip -O3 -no-prec-div -xHost -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -DBINTRAJ -DCUDA -Duse_SPFP -I/usr/local/cuda/include -IB40C -IB40C/KernelCommon -c gputypes.cpp /usr/local/cuda/bin/nvcc -gencode arch=compute_20,code=sm_20 -gencode arch=compute_30,code=sm_30 -use_fast_math -O3 -DCUDA -Duse_SPFP -I/usr/local/cuda/include -IB40C -IB40C/KernelCommon -c kForcesUpdate.cu In file included from /usr/local/cuda/include/math_functions.h:7559, from /usr/local/cuda/include/common_functions.h:167, from /usr/local/cuda/include/cuda_runtime.h:76, from :0: /opt/intel/composer_xe_2011_sp1.6.233/compiler/include/math.h:27:3: error: #error "This Intel is for use with only the Intel compilers!" make[5]: *** [kForcesUpdate.o] Error 1 make[5]: Leaving directory `/home/mhb75/amber14/src/pmemd/src/cuda' make[4]: *** [cuda/cuda.a] Error 2 make[4]: Leaving directory `/home/mhb75/amber14/src/pmemd/src' make[3]: *** [cuda] Error 2 make[3]: Leaving directory `/home/mhb75/amber14/src/pmemd' make[2]: *** [cuda] Error 2 make[2]: Leaving directory `/home/mhb75/amber14/src' make[1]: [cuda] Error 2 (ignored) make[1]: Leaving directory `/home/mhb75/amber14/AmberTools/src' make[1]: Entering directory `/home/mhb75/amber14/src' Starting installation of Amber14 (cuda) at Tue Jul 22 14:43:57 CDT 2014. cd pmemd && make cuda make[2]: Entering directory `/home/mhb75/amber14/src/pmemd' make -C src/ cuda make[3]: Entering directory `/home/mhb75/amber14/src/pmemd/src' make -C ./cuda make[4]: Entering directory `/home/mhb75/amber14/src/pmemd/src/cuda' /usr/local/cuda/bin/nvcc -gencode arch=compute_20,code=sm_20 -gencode arch=compute_30,code=sm_30 -use_fast_math -O3 -DCUDA -Duse_SPFP -I/usr/local/cuda/include -IB40C -IB40C/KernelCommon -c kForcesUpdate.cu In file included from /usr/local/cuda/include/math_functions.h:7559, from /usr/local/cuda/include/common_functions.h:167, from /usr/local/cuda/include/cuda_runtime.h:76, from :0: /opt/intel/composer_xe_2011_sp1.6.233/compiler/include/math.h:27:3: error: #error "This Intel is for use with only the Intel compilers!" make[4]: *** [kForcesUpdate.o] Error 1 make[4]: Leaving directory `/home/mhb75/amber14/src/pmemd/src/cuda' make[3]: *** [cuda/cuda.a] Error 2 make[3]: Leaving directory `/home/mhb75/amber14/src/pmemd/src' make[2]: *** [cuda] Error 2 make[2]: Leaving directory `/home/mhb75/amber14/src/pmemd' make[1]: *** [cuda] Error 2 make[1]: Leaving directory `/home/mhb75/amber14/src' make: *** [install] Error 2 (cd test && make test.cuda) make[1]: Entering directory `/home/mhb75/amber14/test' ./test_amber_clean.sh ./test_amber_cuda.sh Using default PREC_MODEL = SPFP make[2]: Entering directory `/home/mhb75/amber14/test' cd cuda && make -k test.pmemd.cuda PREC_MODEL=SPFP make[3]: Entering directory `/home/mhb75/amber14/test/cuda' ------------------------------------ Running CUDA Implicit solvent tests. Precision Model = SPFP ------------------------------------ cd gb_ala3/ && ./Run.igb1_ntc1_min SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.igb1_ntc1_min: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) cd gb_ala3/ && ./Run.irest1_ntt0_igb1_ntc1 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.irest1_ntt0_igb1_ntc1: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) cd gb_ala3/ && ./Run.irest0_ntt0_igb1_ntc1_hotstart SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.irest0_ntt0_igb1_ntc1_hotstart: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) cd gb_ala3/ && ./Run.irest0_ntt0_igb1_ntc1_coldstart SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.irest0_ntt0_igb1_ntc1_coldstart: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) cd gb_ala3/ && ./Run.irest1_ntt0_igb1_ntc2 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.irest1_ntt0_igb1_ntc2: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) cd gb_ala3/ && ./Run.irest1_ntt0_igb2_ntc1 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.irest1_ntt0_igb2_ntc1: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) cd gb_ala3/ && ./Run.irest1_ntt0_igb2_ntc2 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.irest1_ntt0_igb2_ntc2: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) cd gb_ala3/ && ./Run.irest1_ntt0_igb5_ntc1 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.irest1_ntt0_igb5_ntc1: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) cd gb_ala3/ && ./Run.irest1_ntt0_igb7_ntc2 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.irest1_ntt0_igb7_ntc2: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) cd gb_ala3/ && ./Run.irest1_ntt0_igb8_ntc2 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.irest1_ntt0_igb8_ntc2: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) cd gb_ala3/ && ./Run.irest1_ntt0_igb5_ntc2 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.irest1_ntt0_igb5_ntc2: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) cd gb_ala3/ && ./Run.irest1_ntt0_igb5_ntc2_ntr1 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.irest1_ntt0_igb5_ntc2_ntr1: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) cd gb_ala3/ && ./Run.irest1_ntt0_igb5_ntc2_saltcon SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.irest1_ntt0_igb5_ntc2_saltcon: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) cd gb_ala3/ && ./Run.irest1_ntt0_igb5_ntc2_rgbmax SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.irest1_ntt0_igb5_ntc2_rgbmax: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) cd gb_ala3/ && ./Run.irest1_ntt0_igb5_ntc2_alpb SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.irest1_ntt0_igb5_ntc2_alpb: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) cd gb_ala3/ && ./Run.irest1_ntt1_igb1_ntc2 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.irest1_ntt1_igb1_ntc2: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) cd gb_ala3/ && ./Run.irest1_ntt2_igb1_ntc2 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.irest1_ntt2_igb1_ntc2: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) cd gb_ala3/ && ./Run.irest1_ntt3_igb1_ntc2 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.irest1_ntt3_igb1_ntc2: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) cd nmropt/gb/multi-angle/ && ./Run.nmropt_2angle_gb SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.nmropt_2angle_gb: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) cd chamber/dhfr/ && ./Run.dhfr_charmm.min SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.dhfr_charmm.min: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) cd chamber/dhfr_cmap/ && ./Run.dhfr_charmm.min SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.dhfr_charmm.min: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) cd nucleosome/ && ./Run_min.1 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run_min.1: Program error make[3]: [test.pmemd.cuda.gb.serial] Error 1 (ignored) --------------------------------------------- Running Extended CUDA Implicit solvent tests. Precision Model = SPFP --------------------------------------------- cd trpcage/ && ./Run_md_trpcage SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run_md_trpcage: Program error make[3]: [test.pmemd.cuda.gb] Error 1 (ignored) cd myoglobin/ && ./Run_md_myoglobin SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run_md_myoglobin: Program error make[3]: [test.pmemd.cuda.gb] Error 1 (ignored) cd myoglobin/ && ./Run_md_myoglobin_igb7 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run_md_myoglobin_igb7: Program error make[3]: [test.pmemd.cuda.gb] Error 1 (ignored) cd myoglobin/ && ./Run_md_myoglobin_igb8 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run_md_myoglobin_igb8: Program error make[3]: [test.pmemd.cuda.gb] Error 1 (ignored) cd myoglobin/ && ./Run_md_myoglobin_igb8_gbsa SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run_md_myoglobin_igb8_gbsa: Program error make[3]: [test.pmemd.cuda.gb] Error 1 (ignored) cd cnstph/implicit/ && ./Run.cnstph SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.cnstph: Program error make[3]: [test.pmemd.cuda.gb] Error 1 (ignored) cd chamber/dhfr/ && ./Run.dhfr_charmm.md SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.dhfr_charmm.md: Program error make[3]: [test.pmemd.cuda.gb] Error 1 (ignored) cd chamber/dhfr_cmap/ && ./Run.dhfr_charmm.md SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.dhfr_charmm.md: Program error make[3]: [test.pmemd.cuda.gb] Error 1 (ignored) cd nucleosome/ && ./Run_md.1 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run_md.1: Program error make[3]: [test.pmemd.cuda.gb] Error 1 (ignored) cd nucleosome/ && ./Run_md.2 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run_md.2: Program error make[3]: [test.pmemd.cuda.gb] Error 1 (ignored) cd amd/rna_gb && ./Run.gb.amd1 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.gb.amd1: Program error make[3]: [test.pmemd.cuda.gb] Error 1 (ignored) cd amd/rna_gb && ./Run.gb.amd2 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.gb.amd2: Program error make[3]: [test.pmemd.cuda.gb] Error 1 (ignored) cd amd/rna_gb && ./Run.gb.amd3 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.gb.amd3: Program error make[3]: [test.pmemd.cuda.gb] Error 1 (ignored) cd nmropt/gb/angle/ && ./Run.nmropt_1angle_gb SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.nmropt_1angle_gb: Program error make[3]: [test.pmemd.cuda.gb] Error 1 (ignored) cd nmropt/gb/distance/ && ./Run.dist_gb SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../../bin/pmemd.cuda_SPFP: Command not found. errori: label not found. make[3]: [test.pmemd.cuda.gb] Error 1 (ignored) #-cd nmropt/gb/distance_COM/ && ./Run.distCOM_gb SPFP /home/mhb75/amber14/include/netcdf.mod #-cd nmropt/gb/jar_distance_COM/ && ./Run.jar_gb SPFP /home/mhb75/amber14/include/netcdf.mod cd nmropt/gb/jar_distance/ && ./Run.jar_gb SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.jar_gb: Program Error make[3]: [test.pmemd.cuda.gb] Error 1 (ignored) cd nmropt/gb/jar_torsion/ && ./Run.jar_torsion SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.jar_torsion: Program error make[3]: [test.pmemd.cuda.gb] Error 1 (ignored) cd nmropt/gb/nmropt_1_torsion/ && ./Run.nmropt_1_torsion SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.nmropt_1_torsion: Program error make[3]: [test.pmemd.cuda.gb] Error 1 (ignored) cd nmropt/gb/tautp/ && ./Run.nmropt_1tautp_gb SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.nmropt_1tautp_gb: Program error make[3]: [test.pmemd.cuda.gb] Error 1 (ignored) cd nmropt/gb/temp/ && ./Run.nmropt_1temp_gb SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.nmropt_1temp_gb: Program error make[3]: [test.pmemd.cuda.gb] Error 1 (ignored) --------------------------------------------- Running Extended CUDA Explicit solvent tests. Precision Model = SPFP --------------------------------------------- cd FactorIX_NVE/ && ./Run.FactorIX_NVE SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.FactorIX_NVE: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd 4096wat/ && ./Run.pure_wat SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.pure_wat: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd 4096wat_oct/ && ./Run.pure_wat_oct_NVE SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.pure_wat_oct_NVE: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd 4096wat_oct/ && ./Run.pure_wat_oct_NVT_NTT1 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.pure_wat_oct_NVT_NTT1: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd 4096wat_oct/ && ./Run.pure_wat_oct_NPT_NTT1 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.pure_wat_oct_NPT_NTT1: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd large_solute_count/ && ./Run.ntb2_ntt1 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.ntb2_ntt1: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd jac/ && ./Run.jac SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.jac: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd dhfr/ && ./Run.dhfr SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.dhfr: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd dhfr/ && ./Run.dhfr.ntr1 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.dhfr.ntr1: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd dhfr/ && ./Run.dhfr.ntb2 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.dhfr.ntb2: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd dhfr/ && ./Run.dhfr.ntb2_ntt1 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.dhfr.ntb2_ntt1: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd dhfr/ && ./Run.dhfr.ntb2_ntt1_ntr1 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.dhfr.ntb2_ntt1_ntr1: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd dhfr/ && ./Run.dhfr.noshake SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.dhfr.noshake: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd chamber/dhfr_pbc/ && ./Run.dhfr_pbc_charmm_noshake.md SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.dhfr_pbc_charmm_noshake.md: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd chamber/dhfr_cmap_pbc/ && ./Run.dhfr_cmap_pbc_charmm.md SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.dhfr_cmap_pbc_charmm.md: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd chamber/dhfr_cmap_pbc/ && ./Run.dhfr_cmap_pbc_charmm_NPT.md SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.dhfr_cmap_pbc_charmm_NPT.md: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd chamber/dhfr_cmap_pbc/ && ./Run.dhfr_cmap_pbc_charmm_noshake.md SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.dhfr_cmap_pbc_charmm_noshake.md: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd ips/ && ./Run.ips SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.ips: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd amd/dhfr_pme && ./Run.pme.amd1 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.pme.amd1: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd amd/dhfr_pme && ./Run.pme.amd2 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.pme.amd2: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd amd/dhfr_pme && ./Run.pme.amd3 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.pme.amd3: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd amd/gact_ips && ./Run.ips.amd1 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.ips.amd1: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd amd/gact_ips && ./Run.ips.amd2 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.ips.amd2: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd amd/gact_ips && ./Run.ips.amd3 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.ips.amd3: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd scaledMD && ./Run.scaledMD SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.scaledMD: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd nmropt/pme/angle/ && ./Run.nmropt_1angle_pbc SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.nmropt_1angle_pbc: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd nmropt/pme/distance/ && ./Run.dist_pbc SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.dist_pbc: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) #-cd nmropt/pme/distance_COM/ && ./Run.distCOM_pbc SPFP /home/mhb75/amber14/include/netcdf.mod #-cd nmropt/pme/jar_distance_COM/ && ./Run.jar_pbc SPFP /home/mhb75/amber14/include/netcdf.mod cd nmropt/pme/jar_distance/ && ./Run.jar_pbc SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.jar_pbc: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd nmropt/pme/jar_torsion/ && ./Run.jar_torsion SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.jar_torsion: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd nmropt/pme/nmropt_1_torsion/ && ./Run.nmropt_1_torsion SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.nmropt_1_torsion: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd nmropt/pme/tautp/ && ./Run.nmropt_1tautp_pbc SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.nmropt_1tautp_pbc: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd nmropt/pme/temp/ && ./Run.nmropt_1temp_pbc SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.nmropt_1temp_pbc: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd cnstph/explicit/ && ./Run.cnstph SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.cnstph: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd tip4pew/ && ./Run.tip4pew_box_nvt SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.tip4pew_box_nvt: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd tip4pew/ && ./Run.tip4pew_box_npt SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.tip4pew_box_npt: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd tip4pew/ && ./Run.tip4pew_oct_nvt SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.tip4pew_oct_nvt: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd tip4pew/ && ./Run.tip4pew_oct_npt SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.tip4pew_oct_npt: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd tip4pew/ && ./Run.tip4pew_box_npt_mcbar SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.tip4pew_box_npt_mcbar: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd tip4pew/ && ./Run.tip4pew_oct_npt_mcbar SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.tip4pew_oct_npt_mcbar: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd tip5p/ && ./Run.tip5p_box_nvt SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.tip5p_box_nvt: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd tip5p/ && ./Run.tip5p_box_npt SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.tip5p_box_npt: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd tip5p/ && ./Run.tip5p_oct_nvt SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.tip5p_oct_nvt: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd tip5p/ && ./Run.tip5p_oct_npt SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.tip5p_oct_npt: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd HMR/ && ./Run.HMR SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.HMR: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd lipid_npt_tests/ && ./Run_nve.lipid14 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run_nve.lipid14: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd lipid_npt_tests/ && ./Run_nvt.lipid14 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run_nvt.lipid14: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd lipid_npt_tests/ && ./Run_npt_isotropic.lipid14 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run_npt_isotropic.lipid14: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd lipid_npt_tests/ && ./Run_npt_anisotropic.lipid14 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run_npt_anisotropic.lipid14: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) cd lipid_npt_tests/ && ./Run_npt_semiisotropic.lipid14 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run_npt_semiisotropic.lipid14: Program error make[3]: [test.pmemd.cuda.pme] Error 1 (ignored) ------------------------------------ Running CUDA Explicit solvent tests. Precision Model = SPFP ------------------------------------ cd 4096wat/ && ./Run.vrand SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.vrand: Program error make[3]: [test.pmemd.cuda.pme.serial] Error 1 (ignored) cd 4096wat_oct/ && ./Run.pure_wat_oct_NVT_NTT2 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.pure_wat_oct_NVT_NTT2: Program error make[3]: [test.pmemd.cuda.pme.serial] Error 1 (ignored) cd 4096wat_oct/ && ./Run.pure_wat_oct_NVT_NTT3 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.pure_wat_oct_NVT_NTT3: Program error make[3]: [test.pmemd.cuda.pme.serial] Error 1 (ignored) cd dhfr/ && ./Run.dhfr.ntb2_ntt3 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.dhfr.ntb2_ntt3: Program error make[3]: [test.pmemd.cuda.pme.serial] Error 1 (ignored) cd ips/ && ./Run.ips_ntt3 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.ips_ntt3: Program error make[3]: [test.pmemd.cuda.pme.serial] Error 1 (ignored) cd npt_ntr_ntt3_oct/ && ./Run.ntp1 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.ntp1: Program error make[3]: [test.pmemd.cuda.pme.serial] Error 1 (ignored) cd dhfr/ && ./Run.dhfr.min SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.dhfr.min: Program error make[3]: [test.pmemd.cuda.pme.serial] Error 1 (ignored) cd chamber/dhfr_pbc/ && ./Run.dhfr_pbc_charmm_noshake.min SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.dhfr_pbc_charmm_noshake.min: Program error make[3]: [test.pmemd.cuda.pme.serial] Error 1 (ignored) cd chamber/dhfr_cmap_pbc/ && ./Run.dhfr_cmap_pbc_charmm.min SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.dhfr_cmap_pbc_charmm.min: Program error make[3]: [test.pmemd.cuda.pme.serial] Error 1 (ignored) cd chamber/dhfr_cmap_pbc/ && ./Run.dhfr_cmap_pbc_charmm_noshake.min SPFP /home/mhb75/amber14/include/netcdf.mod ../../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.dhfr_cmap_pbc_charmm_noshake.min: Program error make[3]: [test.pmemd.cuda.pme.serial] Error 1 (ignored) cd cellulose/ && ./Run.cellulose_nvt_256_128_128 SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.cellulose_nvt_256_128_128: Program error make[3]: [test.pmemd.cuda.pme.big] Error 1 (ignored) cd cellulose/ && ./Run.cellulose_nvt SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.cellulose_nvt: Program error make[3]: [test.pmemd.cuda.pme.big] Error 1 (ignored) cd cellulose/ && ./Run.cellulose_npt SPFP /home/mhb75/amber14/include/netcdf.mod ../../../bin/pmemd.cuda_SPFP: Command not found. ./Run.cellulose_npt: Program error make[3]: [test.pmemd.cuda.pme.big] Error 1 (ignored) make[3]: Leaving directory `/home/mhb75/amber14/test/cuda' make[2]: Leaving directory `/home/mhb75/amber14/test' 0 file comparisons passed 0 file comparisons failed 208 tests experienced errors Test log file saved as /home/mhb75/amber14/logs/test_amber_cuda/2014-07-22_14-43-59.log No test diffs to save! make[1]: Leaving directory `/home/mhb75/amber14/test'