Compiling NWChem on Cygwin

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Threads 6
Posts 25
7:12:05 AM PDT - Thu, Jun 20th 2013
Medium tests:
 Running tests/dft_feco5/dft_feco5 
     verifying output ... OK
OK
 Running tests/dft_siosi3/dft_siosi3 
     verifying output ... OK
OK
 Running tests/dft_cr2/dft_cr2 
     verifying output ... failed		#0.0003 a.u. difference in effective nuclear repulsion energy
Failed
 Running tests/dft_x/dft_x 
     verifying output ... failed		#0.0003 a.u. difference in nuclear repulsion energy, 0.0001 difference in coordinates
Failed
 Running tests/dft_mpw1k/dft_mpw1k 
     verifying output ... failed		#0.0001 difference in coordinates
 Running tests/dft_li2freq/dft_li2freq 
     verifying output ... OK
 Running tests/h2o-hse/h2o-hse 
     verifying output ... OK
Failed
The intermediate values for this test may cause some differences.
Please check the final values for the last optimized structure.
 Running tests/dielsalder/dielsalder 
     verifying output ... OK
OK
The intermediate energy values for the numerical gradient 
test may cause some differences.
Please check the final gradient values for correctness.
 Running tests/grad_ozone/grad_ozone 
     verifying output ... OK
OK
 Running tests/dft_ozone/dft_ozone 
     verifying output ... failed		#0.0001 difference in gradient
Failed
 Running tests/hess_c6h6/hess_c6h6 
     verifying output ... OK
OK
 Running tests/hess_nh3_ub3lyp/hess_nh3_ub3lyp 
     verifying output ... failed		#0.00006 kcal/mol difference in zero-point energy, slightly different numbers for non-projected frequencies
Failed
 Running tests/intchk/intchk 
     verifying output ... OK
OK
The intermediate values for this test may cause some differences.
Please check the final values for the last optimized structure.
 Running tests/sadsmall/sadsmall 
     verifying output ... failed		#coordinates mirrored, results identical
Failed
 Running tests/sadbig/sadbig 
     verifying output ... failed		#0.0003 a.u. difference in nuclear repulsion energy, small difference in coordinates (fourth digit)
Failed
 Running tests/br2_dk/br2_dk 
     verifying output ... OK
OK
 Running tests/uo2_sodft/uo2_sodft 
     verifying output ... OK
OK
 Running tests/uo2_sodft_grad/uo2_sodft_grad 
     verifying output ... OK
OK
 Running tests/si2cl6_gc/si2cl6_gc 
     verifying output ... OK
OK
 Running tests/pspw/pspw 
     verifying output ... OK
OK
 Running tests/pspw_SiC/pspw_SiC 
     verifying output ... OK
OK
 Running tests/pspw_md/pspw_md 
     verifying output ... OK
OK
 Running tests/paw/paw 
     verifying output ... failed		#0.005 difference in total paw energy
Failed
 Running tests/pspw_polarizability/pspw_polarizability 
     verifying output ... OK
OK
 Running tests/pspw_stress/pspw_stress 
     verifying output ... OK
OK
 Running tests/band/band 
     verifying output ... OK
OK
 Running tests/tddft_h2o/tddft_h2o 
     verifying output ... failed		#0.0001 difference in excitation energy
Failed
 Running tests/tddft_h2o_uhf/tddft_h2o_uhf 
     verifying output ... failed		#0.0001 difference in excitation energy
Failed
 Running tests/tddft_h2o_mxvc20/tddft_h2o_mxvc20 
     NWChem execution failed			#"tddft_diagon: negative excitation energy        0"
Failed
 Running tests/tddft_h2o_uhf_mxvc20/tddft_h2o_uhf_mxvc20 
     NWChem execution failed			#"tddft_diagon: negative excitation energy        0"
Failed
 Running tests/tddft_n2+/tddft_n2+ 
     verifying output ... OK
OK
 Running tests/tddft_ac_co/tddft_ac_co 
     verifying output ... OK
OK
 Running tests/tce_h2o/tce_h2o 
     verifying output ... OK
OK
 Running tests/tce_h2o_dipole/tce_h2o_dipole 
     NWChem execution failed			#"BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES"
Failed
 Running tests/tce_h2o_eomcc/tce_h2o_eomcc 
     NWChem execution failed			#"BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES"
Failed
 Running tests/tce_uhf_uccsd/tce_uhf_uccsd 
     verifying output ... OK
OK
 Running tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf 
     verifying output ... failed		#same numbers, different order
Failed
 Running tests/tce_cr_eom_t_ozone/tce_cr_eom_t_ozone 
     NWChem execution failed			#"createfile: failed ga_create size= 53514432"
Failed
 Running tests/tce_active_ccsdt/tce_active_ccsdt 
     verifying output ... OK
OK
 Running tests/tce_lr_ccsd_t/tce_lr_ccsd_t 
     verifying output ... OK
OK
 Running tests/tce_lr_ccsd_tq/tce_lr_ccsd_tq 
     verifying output ... OK
OK
 Running tests/tce_ozone_2eorb/tce_ozone_2eorb 
     verifying output ... OK
OK
 Running tests/tce_polar_ccsd_small/tce_polar_ccsd_small 
     verifying output ... OK
OK
 Running tests/tce_eomsd_eomsol1/tce_eomsd_eomsol1 
     NWChem execution failed			#"createfile: failed ga_create size=  3122005"
Failed
 Running tests/tce_eomsd_eomsol2/tce_eomsd_eomsol2 
     verifying output ... OK
OK
 Running tests/tce_uracil_creomact/tce_uracil_creomact 
     verifying output ... OK
OK
 Running tests/oniom1/oniom1 
     verifying output ... OK
OK
 Running tests/c60_ecp/c60_ecp 
     verifying output ... OK
OK
 Running tests/h2o_vscf/h2o_vscf 
     verifying output ... OK
OK
 Running tests/hi_zora_sf/hi_zora_sf 
     verifying output ... OK
OK
 Running tests/xe_zora_sf/xe_zora_sf 
     verifying output ... OK
OK
 Running tests/o2_zora_so/o2_zora_so 
     verifying output ... failed		#0.0002 difference in nuclear repulsion energy, 0.0001 in gradients, up to 7 in non-projected frequencies
Failed
 Running tests/hi_zora_so/hi_zora_so 
     verifying output ... OK
OK
 Running tests/asa_qmmm 
failed: cannot access tests/asa_qmmm.nw	#file not there
Failed
 Running tests/qmmm_grad0/qmmm_grad0 
     verifying output ... OK
OK
 Running tests/lys_qmmm/lys_qmmm 
     verifying output ... failed		#0.01 difference in effective nuclear repulsion energy, 0.0001 in dft energy, some in coordinates as well
Failed
 Running tests/ethane_qmmm/ethane_qmmm 
     verifying output ... failed		#slight differences in coordinates and gradients (0.0001)
Failed
 Running tests/qmmm_opt0/qmmm_opt0 
     verifying output ... failed		#0.003 difference in dft energy, 0.06 in nuclear repulsion energy and differences in coordinates
Failed
qmmm frequency  test  may  fail
 Running tests/qmmm_freq/qmmm_freq 
     verifying output ... failed		#0.0001 kcal/mol diference in zero point energy
Failed
 Running tests/prop_ch3f/prop_ch3f 
     verifying output ... failed		#swapped signs, results identical
Failed
 Running tests/prop_uhf_ch3f/prop_uhf_ch3f 
     verifying output ... OK
OK
 Running tests/ch3f_rot/ch3f_rot 
     verifying output ... OK
OK
 Running tests/ch3f_unrot/ch3f_unrot 
     verifying output ... OK
OK
 Running tests/ch3f_trans/ch3f_trans 
     verifying output ... OK
OK
 Running tests/ch3f_trans_cosmo/ch3f_trans_cosmo 
     verifying output ... OK
OK
 Running tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr 
     verifying output ... OK
OK
 Running tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo 
     verifying output ... OK
OK
 Running tests/ch3f-lc-wpbe/ch3f-lc-wpbe 
     verifying output ... failed		#up to 0.004 difference in anisotropy
Failed
 Running tests/ch3f-lc-wpbeh/ch3f-lc-wpbeh 
     verifying output ... failed		#up to 0.004 difference in anisotropy
Failed
 Running tests/ch3f_zora_shielding/ch3f_zora_shielding 
     verifying output ... OK
OK
 Running tests/ch2_props4_bp/ch2_props4_bp 
     verifying output ... OK
OK
 Running tests/ch3radical_rot/ch3radical_rot 
     verifying output ... OK
OK
 Running tests/ch3radical_unrot/ch3radical_unrot 
     verifying output ... OK
OK
 Running tests/cho_bp_props/cho_bp_props 
     verifying output ... OK
OK
 Running tests/prop_cg_nh3_b3lyp/prop_cg_nh3_b3lyp 
     NWChem execution failed			#"task hessian incompatible with cgmin        0"
Failed
 Running tests/acr-camb3lyp-cdfit/acr-camb3lyp-cdfit 
     verifying output ... failed		#0.00007 difference in excitation energy
Failed
 Running tests/acr-camb3lyp-direct/acr-camb3lyp-direct 
     verifying output ... failed		#0.00006 difference in excitation energy
Failed
 Running tests/acr_lcblyp/acr_lcblyp 
     verifying output ... OK
OK
 Running tests/h2_bnl/h2_bnl 
     verifying output ... OK
OK
 Running tests/h2o_bnl/h2o_bnl 
     verifying output ... OK
OK
 Running tests/h2o-camb3lyp-pol-cdfit/h2o-camb3lyp-pol-cdfit 
     verifying output ... OK
OK
 Running tests/h2o-camb3lyp-pol/h2o-camb3lyp-pol 
     verifying output ... OK
OK
 Running tests/h2o-cambeckehh/h2o-cambeckehh 
     verifying output ... OK
OK
 Running tests/h2o-campbe0/h2o-campbe0 
     verifying output ... OK
OK
 Running tests/h2o-lcpbe/h2o-lcpbe 
     verifying output ... OK
OK
 Running tests/o2_bnl/o2_bnl 
     verifying output ... failed		#0.0001 difference in effective nuclear repulsion energy, also one cyle more used
Failed
 Running tests/o2_hfattn/o2_hfattn 
     verifying output ... OK
OK
 Running tests/h2o-hse/h2o-hse 
     verifying output ... OK
OK
 Running tests/m11_ch3/m11_ch3 
     verifying output ... OK
OK
 Running tests/m11_h2o/m11_h2o 
     verifying output ... OK
OK
 Running tests/m11-l_ch3/m11-l_ch3 
     verifying output ... OK
OK
 Running tests/m11-l_h2o/m11-l_h2o 
     verifying output ... OK
OK
 Running tests/m08hx_ch3/m08hx_ch3 
     verifying output ... OK
OK
 Running tests/m08hx_h2o/m08hx_h2o 
     verifying output ... OK
OK
 Running tests/m08so_ch3/m08so_ch3 
     verifying output ... OK
OK
 Running tests/m08so_h2o/m08so_h2o 
     verifying output ... OK
OK
 Running tests/ch3_m06-hf/ch3_m06-hf 
     verifying output ... OK
OK
 Running tests/cnh5_m06-2x/cnh5_m06-2x 
     verifying output ... OK
OK
 Running tests/cu2_m06-l/cu2_m06-l 
     verifying output ... OK
OK
 Running tests/dft_ch3ochch32/dft_ch3ochch32 
     verifying output ... OK
OK
 Running tests/fh_m06/fh_m06 
failed: cannot access tests/fh_m06/fh_m06.nw	#file not there
Failed
 Running tests/dft_m05nh2ch3/dft_m05nh2ch3 
     verifying output ... OK
OK
 Running tests/disp_dimer_ch4/disp_dimer_ch4 
     verifying output ... failed		#0.0002 difference in effective nuclear repulsion energy
Failed
 Running tests/disp_dimer_ch4_cgmin/disp_dimer_ch4_cgmin 
     verifying output ... failed		#0.0002 difference in dft energy, 0.05 in nuclear repulsion energy, gradients and coordinates differ as well
Failed
 Running tests/h2o-b3lyp-disp/h2o-b3lyp-disp 
     verifying output ... OK
OK
 Running tests/Ne_scf-mp2_cc-vqz/Ne_scf-mp2_cc-vqz 
     verifying output ... OK
OK
 Running tests/Ne_b2plyp_cc-vqz/Ne_b2plyp_cc-vqz 
     verifying output ... OK
OK
 Running tests/He_scf-mp2_cc-vqz/He_scf-mp2_cc-vqz 
     verifying output ... OK
OK
 Running tests/He_b2plyp_cc-vqz/He_b2plyp_cc-vqz 
     verifying output ... OK
OK
 Running tests/Ar_scf-mp2_cc-vqz/Ar_scf-mp2_cc-vqz 
     verifying output ... OK
OK
 Running tests/Ar_b2plyp_cc-vqz/Ar_b2plyp_cc-vqz 
     verifying output ... OK
OK
 Running tests/dmo_tddft_cd/dmo_tddft_cd 
     verifying output ... OK
OK
 Running tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity 
     verifying output ... OK
OK
 Running tests/ptatom/ptatom 
     verifying output ... OK
OK
 Running tests/h2o-ssb-d/h2o-ssb-d 
     verifying output ... OK
OK
 Running tests/h2o-ssb-d-opt/h2o-ssb-d-opt 
     verifying output ... OK
OK
 Running tests/h2o-noscf/h2o-noscf 
     verifying output ... OK
OK
 Running tests/h2o-response/h2o-response 
     verifying output ... failed		#"dft_CPHF2_read: failed to open./h2o-response.aoresp_fiao_f0"
Failed
 Running tests/mep-test/mep-test 
     verifying output ... failed		#0.00001 difference in dft energy, 0.002 in nuclear repulsion energy, some in coordinates
Failed
 Running tests/ch2_props4_bp/ch2_props4_bp 
     verifying output ... OK
OK
 Running tests/pkzb/pkzb 
     verifying output ... OK
OK
 Running tests/k6h2o/k6h2o 
     NWChem execution failed			#"0: pre_mkfrg failed 9999"
Failed
 Running tests/mcscf_ch2/mcscf_ch2 
     verifying output ... OK
 Running tests/mcscf_ozone/mcscf_ozone 
     verifying output ... OK
OK
 Running tests/sif_sodft/sif_sodft 
     verifying output ... failed		#0.00006 difference in dft energy
Failed
 Running tests/h2o_raman_3/h2o_raman_3 
     verifying output ... failed		#0.0005 difference in nuclear repulsion energy, slight difference in coordinates and gradients, extra output
Failed
 Running tests/h2o_raman_4/h2o_raman_4 
     verifying output ... failed		#0.0007 difference in nuclear repulsion energy, slight differences in coordiantes and gradients, extra output
Failed
 Running tests/tropt-ch3nh2/tropt-ch3nh2 
     verifying output ... failed		#0.0001 difference in coordinates, slight differences in frequencies, 0.0001 kcal.mol in zero-point energy
Failed
 Running tests/h3tr1/h3tr1 
     verifying output ... OK
 Running tests/h3_dirdyvtst/h3_dirdyvtst 
     verifying output ... failed		#almost the same
Failed
 Running tests/geom_load_xyz/geom_load_xyz 
     verifying output ... failed		#0.0001 difference in gradients
Failed
 Running tests/dft_sicperth2o/dft_sicperth2o 
     verifying output ... OK
OK
 Running tests/h2o_hcons/h2o_hcons 
     verifying output ... failed		#differences in intermediate energy values and slight differences in final coordinates
Failed
 Running tests/etf_hcons/etf_hcons 
     verifying output ... failed		#0.001 difference in nuclear repulsion energy
Failed
 Running tests/h2o2-prop-notrans/h2o2-prop-notrans 
     verifying output ... OK
OK
 Running tests/cnh5_m06-2x/cnh5_m06-2x 
     verifying output ... OK
OK
 Running tests/bq_nio/bq_nio 
     verifying output ... OK
OK
 Running tests/hess_ch4/hess_ch4 
     verifying output ... OK
OK
 Running tests/h2o_frozemb/h2o_frozemb 
     verifying output ... OK
OK
 Running tests/cho_bp_props/cho_bp_props 
     verifying output ... OK
OK
 Running tests/cho_bp_zora_finite/cho_bp_zora_finite 
     verifying output ... OK
OK
 Running tests/h2o-ssb-d-b3lyp/h2o-ssb-d-b3lyp 
     verifying output ... OK
OK
 Running tests/cu2_m06-l/cu2_m06-l 
     verifying output ... OK
OK
 Running tests/ch3_m06-hf/ch3_m06-hf 
     verifying output ... OK
OK
 Running tests/dntmc_h2o_nh3/dntmc_h2o_nh3 
     NWChem execution failed		#"0:ga_pgroup_destroy_:Attempt to destroy process group with attached GAs:Received an Error in Communication"
Failed
 Running tests/5h2o_core/5h2o_core 
     verifying output ... OK
OK
 Running tests/h2o_core/h2o_core 
     verifying output ... OK
OK
 Running tests/co_core/co_core 
     verifying output ... OK
OK
 Running tests/talc/talc 
     verifying output ... failed		#final value identical
Failed
 Running tests/carbon_fon/carbon_fon 
     verifying output ... OK
OK
 Running tests/ch5n_nbo/ch5n_nbo 
     verifying output ... OK
OK
 Running tests/tpss/tpss 
     verifying output ... OK
 Running tests/tpssh/tpssh 
     verifying output ... OK
OK
 Running tests/neb-fch3cl/neb-fch3cl 
     verifying output ... failed		#0.00003 difference in scf energy, slightly different coordinates
 Running tests/neb-isobutene/neb-isobutene 
     verifying output ... failed		#differences in intermediate structures?
Failed
 Running tests/nwxc_pspw_1he/nwxc_pspw_1he 
     verifying output ... failed		#0.005 difference in pspw energy
 Running tests/nwxc_pspw_3he/nwxc_pspw_3he 
							#hangs


Hangs at nwxc_pspw_3he, so last tests not done. Will try at later stage.
Although there are quite some differences, I guess most of them are not a problem.

Comments welcome.

Gets Around
Threads 36
Posts 106
7:02:28 AM PDT - Tue, Sep 3rd 2013
Dear Ivo,

May I ask you for your MPI binaries in order to insert them into Ascalaph?

Clicked A Few Times
Threads 6
Posts 25
1:10:11 AM PDT - Fri, Sep 13th 2013
Hi P,

Sorry for the late reply.
I compiled MPICH from source, downloaded from http://www.mpich.org/downloads/

Hope that helps,
Ivo

Just Got Here
Threads 0
Posts 1
3:39:38 AM PDT - Fri, Jun 17th 2016
SCF running failed
Hey, 
I am doing dynamics on model system and I am getting an error like 



SCF failed running rest.scf script

 Resetting Diis

------------------------------------------------------------------------

task_energy failed      555

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation

task_energy failed      555

------------------------------------------------------------------------


this is my nwchem input file

start

charge +0

print none

Basis spherical
  • library 6-311g*
END

scf
uhf
doublet
maxiter 2000
end

dft
odft
mult 2
iterations 2000
xc pbe0
print none
end

SET task:theory dft


can anyone suggest me what manupulations i need to do in my input file .
Thank you

Just Got Here
Threads 0
Posts 3
9:15:16 AM PDT - Thu, Aug 4th 2016
Error compiling NWCHEM 6.6 on mac OS X 10.11
Hi everybody,

I am a newbie to compiling in general, I am trying to compile nwchem 6.6 on my macbook pro running in mac OS X 10.11, I set the environment variables correctly (I guess) when compiling I got the following error
checking for library containing MPI_Init... no
configure: error: test for COMEX_NETWORK=MPI_TS failed
configure: error: ../../ga-5-4/comex/configure failed for comex
make[1]: *** [build/config.status] Error 1
make: *** [libraries] Error 1

I installed mpich-3.2-1 and gcc-6.1.0 using homebrew

Thanks

Just Got Here
Threads 0
Posts 3
9:15:27 AM PDT - Thu, Aug 4th 2016
Error compiling NWCHEM 6.6 on mac OS X 10.11
Hi everybody,

I am a newbie to compiling in general, I am trying to compile nwchem 6.6 on my macbook pro running in mac OS X 10.11, I set the environment variables correctly (I guess) when compiling I got the following error
checking for library containing MPI_Init... no
configure: error: test for COMEX_NETWORK=MPI_TS failed
configure: error: ../../ga-5-4/comex/configure failed for comex
make[1]: *** [build/config.status] Error 1
make: *** [libraries] Error 1

I installed mpich-3.2-1 and gcc-6.1.0 using homebrew

Thanks

Just Got Here
Threads 0
Posts 3
9:15:28 AM PDT - Thu, Aug 4th 2016
Error compiling NWCHEM 6.6 on mac OS X 10.11
Hi everybody,

I am a newbie to compiling in general, I am trying to compile nwchem 6.6 on my macbook pro running in mac OS X 10.11, I set the environment variables correctly (I guess) when compiling I got the following error
checking for library containing MPI_Init... no
configure: error: test for COMEX_NETWORK=MPI_TS failed
configure: error: ../../ga-5-4/comex/configure failed for comex
make[1]: *** [build/config.status] Error 1
make: *** [libraries] Error 1

I installed mpich-3.2-1 and gcc-6.1.0 using homebrew

Thanks


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