Compiling NWChem on Cygwin

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Gets Around
Threads 28
Posts 88
Hi,

Thanks for the new version.

Unfortunately I was not able to compile it on Cygwin.

checking minix/config.h usability... no
checking minix/config.h presence... no
checking for minix/config.h... no
checking whether it is safe to define __EXTENSIONS__... yes
configure: searching for MPI_TS...
checking mpi.h usability... no
checking mpi.h presence... no
checking for mpi.h... no
configure: error: test for COMEX_NETWORK=MPI_TS failed
configure: error: ../../ga-5-2/comex/configure failed for comex
GNUmakefile:540: recipe for target `build/config.status' failed


Is it possible to compile it without MPI?

Forum Vet
Threads 7
Posts 1316
Need to have MPI installed
P99
A prerequisite for a NWChem 6.3 build is to have MPI installed.
An easy way to install MPI on Windows (that should be compatible with Cygwin)
is to grab the Mpich installer at
http://www.mpich.org/static/tarballs/1.4.1p1/mpich2-1.4.1p1-win-ia32.msi

Once you have installed mpich2,
please set MPI_INCLUDE, MPI_LIB and LIBMPI according to you installation setup.

Gets Around
Threads 28
Posts 88
Thank you for the reply.

Another couple of questions.

Does this mean that I will not be able to use NWChem without MPI on the one core?
In particular, should be MPI installed on each machine that uses NWChem binary?

I installed mpich2. However, it seems to me that Cygwin can see only its own folders, and I do not understand how to setup MPI paths.


Quote:Edoapra May 20th 9:32 am
P99
A prerequisite for a NWChem 6.3 build is to have MPI installed.
An easy way to install MPI on Windows (that should be compatible with Cygwin)
is to grab the Mpich installer at
http://www.mpich.org/static/tarballs/1.4.1p1/mpich2-1.4.1p1-win-ia32.msi

Once you have installed mpich2,
please set MPI_INCLUDE, MPI_LIB and LIBMPI according to you installation setup.

Forum Vet
Threads 7
Posts 1316
Quote:P99 May 21st 5:35 am
Thank you for the reply.

Another couple of questions.

Does this mean that I will not be able to use NWChem without MPI on the one core?
In particular, should be MPI installed on each machine that uses NWChem binary?

I installed mpich2. However, it seems to me that Cygwin can see only its own folders, and I do not understand how to setup MPI paths.


In aswering your question

1) The non MPi code might still be there, but it is not maintained at all. You might try to use it at your own risk.

2) cygwin can see any Windows/DOS disk, e.g.
c:\ becomes /cygdrive/c/
d:\ becomes /cygdrive/d

There is even a utility for doing this kind conversions between windos and cygwin universes
http://cygwin-lite.sourceforge.net/html/cygpath.html

Gets Around
Threads 28
Posts 88
Unfortunately, I never got compiled.

However, my main concern is - can I provide a binary file to my users? I understand that MPI is now required for use, but does that mean that the program can not be run in single-processor mode at all? Does this mean that every user will have to install MPI, or we can do a couple of dll? Will I be able to capture the output with an external program, as well as I do it on 6.1.1?

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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ARMCI_NETWORK=SOCKETS
You can try compiling without MPI using "export ARMCI_NETWORK=SOCKETS". This should also produce a serial binary.

Bert

Clicked A Few Times
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Posts 25
I'm trying to compile 6.3 under cygwin as well, using the same configuration that worked with 6.1.1 (using mpich2), now gives the following errors:

In file included from /usr/lib/gcc/i686-pc-cygwin/4.5.3/../../../../include/w32api/objbase.h:157:0,
                from /usr/lib/gcc/i686-pc-cygwin/4.5.3/../../../../include/w32api/ole2.h:16,
from /usr/lib/gcc/i686-pc-cygwin/4.5.3/../../../../include/w32api/wtypes.h:12,
from /usr/lib/gcc/i686-pc-cygwin/4.5.3/../../../../include/w32api/winscard.h:10,
from /usr/lib/gcc/i686-pc-cygwin/4.5.3/../../../../include/w32api/windows.h:97,
from ../ga-5-2/global/src/globalp.h:27,
from ../ga-5-2/global/src/sparse.c:16:
/usr/lib/gcc/i686-pc-cygwin/4.5.3/../../../../include/w32api/wtypes.h:651:7: error: expected identifier or '(' before numeric constant
Makefile:7484: recipe for target `global/src/sparse.lo' failed
make[4]: *** [global/src/sparse.lo] Error 1
Makefile:7776: recipe for target `all-recursive' failed
make[3]: *** [all-recursive] Error 1
Makefile:4939: recipe for target `all' failed
make[2]: *** [all] Error 2
GNUmakefile:525: recipe for target `build/.libs/libga.a' failed
make[1]: *** [build/.libs/libga.a] Error 1
GNUmakefile:111: recipe for target `libraries' failed
make: *** [libraries] Error 1

Any clue what goes wrong here?

Gets Around
Threads 28
Posts 88
I have the same problem with "ARMCI_NETWORK SOCKETS".

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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We are investigating the wtypes.h error.

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Fix for type errors using SOCKETS
In:

  src/tools/ga-5-2/global/src/sparse.c

Swap lines 15 and 16, i.e. replace:

 #include "abstract_ops.h"
#include "globalp.h"

With:

 #include "globalp.h"
#include "abstract_ops.h"

There seems to be some order dependency with respect to definitions.

Bert

Clicked A Few Times
Threads 6
Posts 25
Yes, now it compiles properly. Thanks.

Gets Around
Threads 28
Posts 88
Thank you very much, now compiled.
I have done the following:

Swap "abstract_ops.h" and "globalp.h" in src/tools/ga-5-2/global/src/sparse.c

csh
setenv NWCHEM_TOP ~/nwchem-6.3-src.2013-05-17
setenv NWCHEM_TARGET CYGWIN
setenv NWCHEM_MODULES all
setenv ARMCI_NETWORK SOCKETS

cd $NWCHEM_TOP/src
make nwchem_config
make > & make.log


Quote:Bert May 24th 11:41 am
In:

  src/tools/ga-5-2/global/src/sparse.c

Swap lines 15 and 16, i.e. replace:

 #include "abstract_ops.h"
#include "globalp.h"

With:

 #include "globalp.h"
#include "abstract_ops.h"

There seems to be some order dependency with respect to definitions.

Bert

Gets Around
Threads 28
Posts 88
Hi Ivo,

Could you be so kind to explain how to compile with MPI.
Unfortunately, I have only a single processor version.


Quote:Ivo May 27th 1:11 am
Yes, now it compiles properly. Thanks.

Clicked A Few Times
Threads 6
Posts 25
I have mpich2 installed under /home/ivo/mpich2-install.
Then I have the following environmental variables in place:

setenv NWCHEM_TOP /home/ivo/nwchem-6.3-src.2013-05-17
setenv NWCHEM_TARGET CYGWIN
setenv NWCHEM_MODULES all
setenv FC gfortran
setenv USE_MPI y
setenv LIBMPI "-lpmpich -lmpich -lopa -lmpl -lpthread -lmpichf90"
setenv MPI_LIB /home/ivo/mpich2-install/lib
setenv MPI_INCLUDE /home/ivo/mpich2-install/include

Then from /home/ivo/nwchem-6.3-src.2013-05-17/src I do:

make nwchem_config
make >& make.log

That at least works for me.

There are still some issues with some of the QA tests though. Will post them when they are done.

Clicked A Few Times
Threads 6
Posts 25
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.

Clicked A Few Times
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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.


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