Compiling NWChem on Cygwin


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These are the results of the small tests:
 Running tests/h2o_opt/h2o_opt 
     verifying output ... OK
 
 Running tests/c2h4/c2h4 
     verifying output ... OK
 
OK
 
 Running tests/auh2o/auh2o 
     verifying output ... OK
 
 Running tests/autosym/autosym 
     verifying output ... OK
 
 Running tests/dft_he2+/dft_he2+ 
     verifying output ... OK
 
 Running tests/h2mp2/h2mp2 
     verifying output ... OK
 
 Running tests/h2o/h2o 
     verifying output ... OK
 
 Running tests/hess_h2o/hess_h2o 
     verifying output ... OK
 
 Running tests/prop_h2o/prop_h2o 
     verifying output ... OK
 
 Running tests/pyqa/pyqa 
     NWChem execution failed			#Not using python, so this makes sense
 
Failed
 
 Running tests/geom_zmatrix/geom_zmatrix 
     verifying output ... OK
 
 Running tests/rimp2_ne/rimp2_ne 
     verifying output ... OK
 
 Running tests/rimp2_he/rimp2_he 
     verifying output ... OK
 
 Running tests/scf_feco5/scf_feco5 
     verifying output ... OK
 
 Running tests/small_intchk/small_intchk 
     verifying output ... OK
 
 Running tests/tagcheck/tagcheck 
     verifying output ... OK
 
 Running tests/testtab/testtab 
     verifying output ... OK
 
OK
 
 Running tests/h2o_dk/h2o_dk 
     verifying output ... OK
 
 Running tests/u_sodft/u_sodft 
     verifying output ... OK
 
 Running tests/cosmo_h2o/cosmo_h2o 
     verifying output ... OK
 
 Running tests/ch5n_nbo/ch5n_nbo 
     verifying output ... OK
 
 Running tests/h2s_finite/h2s_finite 
     verifying output ... OK
 
 Running tests/startag/startag 
     verifying output ... OK
 
OK
 
 Running tests/cosmo_h2o_dft/cosmo_h2o_dft 
     verifying output ... OK
 
 Running tests/cosmo_h2o_bq/cosmo_h2o_bq 
     verifying output ... OK
 
 Running tests/be/be 
     verifying output ... OK
 
 Running tests/dft_s12gh/dft_s12gh 
     verifying output ... failed		#0.0001 difference for a gradient
 
Failed
 
 Running tests/cosmo_trichloroethene/cosmo_trichloroethene 
     verifying output ... failed		#0.0005 a.u. difference in effective nuclear erpulsion energy and dft energy
 
 Running tests/esp/esp 
     verifying output ... ESP charges match
 
 Running tests/esp_uhf/esp_uhf 
     verifying output ... ESP charges match
 
 Running tests/dft_bsse/dft_bsse 
     verifying output ... OK
 
 Running tests/bsse_dft_trimer/bsse_dft_trimer 
     verifying output ... failed		#0.00014 kcal/mol difference in zero-point energy
 
Failed
 
 Running tests/cosmo_h2cco2/cosmo_h2cco2 
     verifying output ... OK
 
 Running tests/cosmo_h2cco2mg/cosmo_h2cco2mg 
     verifying output ... OK
 
 Running tests/cosmo_h2cco2mg_ecp/cosmo_h2cco2mg_ecp 
     verifying output ... OK
 
OK
 
 Running tests/cosmo_h3co/cosmo_h3co 
     verifying output ... failed		#0.0005 a.u. difference in effective nuclear repulsion energy, some numbers swapped
 
 Running tests/cosmo_h3co_ecp/cosmo_h3co_ecp 
     NWChem execution failed			#"too many iterations" "hnd_cosequ: too many iters      911"
 
 Running tests/cosmo_h2cco2na/cosmo_h2cco2na 
     verifying output ... failed		#0.0001 a.u. difference in effective nuclear repulsion energy
 
 Running tests/cosmo_h3co_gp/cosmo_h3co_gp 
     verifying output ... failed		#differences in effective nuclear repulsion energy (0.1 a.u.), coordinates (0.001) and gradients (0.002)
 
Failed
 
 Running tests/dplot/dplot 
     verifying output ... OK
 
 Running tests/dft_meta/dft_meta 
     verifying output ... OK
 
 Running tests/dft_mpwb1khf/dft_mpwb1khf 
     verifying output ... OK
 
 Running tests/dft_m05nh2ch3/dft_m05nh2ch3 
     verifying output ... OK
 
 Running tests/prop_uhf_h2o/prop_uhf_h2o 
     verifying output ... OK
 
OK
 
 Running tests/et_zn_dimer/et_zn_dimer 
     verifying output ... OK
 
 Running tests/vectors_rotate/vectors_rotate 
     verifying output ... OK
 
 Running tests/sad_ch3hf/sad_ch3hf 
     verifying output ... OK
 
OK
 
 Running tests/h2o_diag_to_cg/h2o_diag_to_cg 
     verifying output ... OK
 
 Running tests/h2o_cg_to_diag/h2o_cg_to_diag 
     verifying output ... OK
 
OK
 
 Running tests/h2o_diag_opt/h2o_diag_opt 
     verifying output ... OK
 
 Running tests/h2o_cg_opt/h2o_cg_opt 
     verifying output ... OK
 
 Running tests/h2o_diag_opt_ub3lyp/h2o_diag_opt_ub3lyp 
     verifying output ... failed		#0.0001 difference in coordinate
 
 Running tests/h2o_cg_opt_ub3lyp/h2o_cg_opt_ub3lyp 
     verifying output ... OK
 
 Running tests/h2o_cg_opt_rob3lyp/h2o_cg_opt_rob3lyp 
     verifying output ... failed		#0.0001 difference in coordiante, 0.0002 a.u. difference in effective nuclear repulsion energy
 
Failed
 
 Running tests/h2o_diag_to_cg_ub3lyp/h2o_diag_to_cg_ub3lyp 
     verifying output ... failed		#0.0001 difference in total dft energy
 
 Running tests/h2o_cg_to_diag_ub3lyp/h2o_cg_to_diag_ub3lyp 
     verifying output ... OK
 
Failed
 
The oh2 test is testing the perl parsing script and SHOULD fail
 
 Running tests/oh2/oh2 
     verifying output ... failed
 
Failed
 



Most of the differences seem to be very minor. The only job to give relatively big differences is cosmo_h3co_gp. And I don't know why cosmo_h3co_ecp crashed.