# "make check" Test 1 fails for Gromacs 2022 **URL:** \ **Category:** User discussions\ **Tags:** installation-error\ **Created:** [February 22, 2022, 9:55pm UTC](https://gromacs.bioexcel.eu/t/make-check-test-1-fails-for-gromacs-2022/3729 "2022-02-22T21:55:37Z")\ **Posts on this page:** 10\ **Page:** 1
**Author:** ![carruthj](https://avatars.discourse-cdn.com/v4/letter/c/f9ae1b/32.png) [@carruthj](https://gromacs.bioexcel.eu/u/carruthj)\ **Post date:** [February 22, 2022, 9:55pm UTC](https://gromacs.bioexcel.eu/t/make-check-test-1-fails-for-gromacs-2022/3729/1 "2022-02-22T21:55:37Z")
GROMACS version: 2022 GROMACS modification: No I just followed the normal non-GPU installation instructions and in “make check” Test 1 fails with this error message: Error in user input: Invalid command-line options In command-line option -s File ‘dummyfilename.tpr’ does not exist or is not accessible. The file could not be opened. Reason: No such file or directory (call to fopen() returned error code 2) In command-line option -s Option specified multiple times Seems like a typo in the command in the regression test script or a missing file. ---
**Author:** ![mwd](https://avatars.discourse-cdn.com/v4/letter/m/848f3c/32.png) [@mwd](https://gromacs.bioexcel.eu/u/mwd)\ **Post date:** [February 23, 2022, 3:12am UTC](https://gromacs.bioexcel.eu/t/make-check-test-1-fails-for-gromacs-2022/3729/2 "2022-02-23T03:12:43Z")
That sounds like something that would be consistent and easily reproducible, but my “make check” clears the first test with no problems. ---
**Author:** ![pbauer](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/pbauer/32/13_2.png) [@pbauer](https://gromacs.bioexcel.eu/u/pbauer)\ **Post date:** [February 23, 2022, 11:08am UTC](https://gromacs.bioexcel.eu/t/make-check-test-1-fails-for-gromacs-2022/3729/4 "2022-02-23T11:08:39Z")
Hello, can you check that your regression test archive is complete? I haven’t run into this while preparing the release. Cheers Paul P.s.: Sorry for the previous misplaced post I deleted, was working on the wrong thread. ---
**Author:** ![carruthj](https://avatars.discourse-cdn.com/v4/letter/c/f9ae1b/32.png) [@carruthj](https://gromacs.bioexcel.eu/u/carruthj)\ **Post date:** [February 23, 2022, 5:03pm UTC](https://gromacs.bioexcel.eu/t/make-check-test-1-fails-for-gromacs-2022/3729/5 "2022-02-23T17:03:23Z")
I ran the regression tests manually from the separate package and it checks out fine on both CPU-only and GPU builds. How do I check everything is present and correct in the automatically downloaded test archive? ---
**Author:** ![mwd](https://avatars.discourse-cdn.com/v4/letter/m/848f3c/32.png) [@mwd](https://gromacs.bioexcel.eu/u/mwd)\ **Post date:** [February 23, 2022, 8:53pm UTC](https://gromacs.bioexcel.eu/t/make-check-test-1-fails-for-gromacs-2022/3729/6 "2022-02-23T20:53:50Z")
The downloads page has md5sum hashes: [https://manual.gromacs.org/documentation/2022/download.html](https://manual.gromacs.org/documentation/2022/download.html) You can use them to confirm that the downloaded archive is complete and intact (not corrupt). Once you extract the archive, it’s harder to prove. I’ve extracted the archive and created a list of checksums of all the files in it. If you have a version of the md5sum command that supports it, you can easily confirm that yours match mine using the “-c” option to the md5sum command. [regressiontests-2022-contents.md5.log](https://gromacs.bioexcel.eu/uploads/short-url/pz5enPjn0f1gI5bwPXmwY7CAXPJ.log) (100.2 KB) ---
**Author:** ![gpoon](https://avatars.discourse-cdn.com/v4/letter/g/c5a1d2/32.png) [@gpoon](https://gromacs.bioexcel.eu/u/gpoon)\ **Post date:** [February 26, 2022, 11:08pm UTC](https://gromacs.bioexcel.eu/t/make-check-test-1-fails-for-gromacs-2022/3729/7 "2022-02-26T23:08:25Z")
Hello! I am experiencing the identical problem when running make check for 2022. When I do “./gmxtest.pl all” using the manually downloaded regression tests, it did not report (to my eyes) any error. However, the output was so verbose that I could not tell (again to my untrained eyes) what it was doing. How do I know that manual regression tests indeed passed and that the failed Test 1 in make check is not an actual problem? Many thanks for your advice, Gregory ---
**Author:** ![pbauer](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/pbauer/32/13_2.png) [@pbauer](https://gromacs.bioexcel.eu/u/pbauer)\ **Post date:** [February 28, 2022, 7:54am UTC](https://gromacs.bioexcel.eu/t/make-check-test-1-fails-for-gromacs-2022/3729/8 "2022-02-28T07:54:00Z")
Hello, you can use `perl gmxtest.pl all -xml` to reduce the output from the regression tests. I think the issue must be with the way we are configuring the automated run of the tests with CTest that is invoked by make test. If the tests pass when run manually it shouldn’t be an error. If you can, please just add the error text here, it will help in debugging if this is an actual issue. Cheers Paul ---
**Author:** ![gpoon](https://avatars.discourse-cdn.com/v4/letter/g/c5a1d2/32.png) [@gpoon](https://gromacs.bioexcel.eu/u/gpoon)\ **Post date:** [March 1, 2022, 4:40pm UTC](https://gromacs.bioexcel.eu/t/make-check-test-1-fails-for-gromacs-2022/3729/9 "2022-03-01T16:40:35Z")
Hi Paul, Thanks for the response. I tried your suggestion with the following output: Re-running aminoacids using only CPU-based non-bonded kernels Re-running awh\_multidim using only CPU-based non-bonded kernels Re-running butane using only CPU-based non-bonded kernels Re-running dd121 using only CPU-based non-bonded kernels Re-running distance\_restraints using only CPU-based non-bonded kernels Re-running ethyleenglycol using only CPU-based non-bonded kernels Re-running field using only CPU-based non-bonded kernels Re-running nacl using only CPU-based non-bonded kernels Re-running nbnxn-free-energy using only CPU-based non-bonded kernels Re-running nbnxn-free-energy-vv using only CPU-based non-bonded kernels Re-running nbnxn-ljpme-geometric using only CPU-based non-bonded kernels Re-running nbnxn-ljpme-LB using only CPU-based non-bonded kernels Re-running nbnxn-ljpme-LB-geometric using only CPU-based non-bonded kernels Re-running nbnxn-vdw-force-switch using only CPU-based non-bonded kernels Re-running nbnxn-vdw-potential-switch using only CPU-based non-bonded kernels Re-running nbnxn-vdw-potential-switch-argon using only CPU-based non-bonded kernels Re-running nbnxn\_pme using only CPU-based non-bonded kernels Re-running nbnxn\_pme\_order5 using only CPU-based non-bonded kernels Re-running nbnxn\_pme\_order6 using only CPU-based non-bonded kernels Re-running nbnxn\_rf using only CPU-based non-bonded kernels Re-running nbnxn\_rzero using only CPU-based non-bonded kernels Re-running nbnxn\_vsite using only CPU-based non-bonded kernels Re-running nst\_mismatch using only CPU-based non-bonded kernels Re-running octahedron using only CPU-based non-bonded kernels Re-running orientation-restraints using only CPU-based non-bonded kernels Re-running orientation-restraints using CPU-based PME Re-running position-restraints using only CPU-based non-bonded kernels Re-running pr-vrescale using only CPU-based non-bonded kernels Re-running pull\_constraint using only CPU-based non-bonded kernels Re-running pull\_cylinder using only CPU-based non-bonded kernels Re-running pull\_geometry\_angle using only CPU-based non-bonded kernels Re-running pull\_geometry\_angle-axis using only CPU-based non-bonded kernels Re-running pull\_geometry\_dihedral using only CPU-based non-bonded kernels Re-running sw using only CPU-based non-bonded kernels Re-running swap\_x using only CPU-based non-bonded kernels Re-running swap\_y using only CPU-based non-bonded kernels Re-running swap\_z using only CPU-based non-bonded kernels Re-running tip4p using only CPU-based non-bonded kernels Re-running tip4pflex using only CPU-based non-bonded kernels Re-running urea using only CPU-based non-bonded kernels Re-running walls using only CPU-based non-bonded kernels All 89 complex tests PASSED Re-running coulandvdwsequential\_coul using only CPU-based non-bonded kernels Re-running coulandvdwsequential\_vdw using only CPU-based non-bonded kernels Re-running coulandvdwtogether using only CPU-based non-bonded kernels Re-running expanded using only CPU-based non-bonded kernels Re-running relative using only CPU-based non-bonded kernels Re-running relative-position-restraints using only CPU-based non-bonded kernels Re-running restraints using only CPU-based non-bonded kernels Mdrun cannot use the requested (or automatic) number of ranks, retrying with 8. Abnormal return value for ’ gmx mdrun -notunepme -nb cpu \>mdrun.out 2\>&1’ was 1 Retrying mdrun with better settings… Re-running simtemp using only CPU-based non-bonded kernels Re-running transformAtoB using only CPU-based non-bonded kernels Re-running vdwalone using only CPU-based non-bonded kernels All 20 freeenergy tests PASSED All 12 rotation tests PASSED All 0 extra tests PASSED All 7 essential dynamics tests PASSED I would like your advice on whether the line about mdrun not using the requested number of ranks (near the end) is okay. Thanks again, Gregory ---
**Author:** ![pbauer](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/pbauer/32/13_2.png) [@pbauer](https://gromacs.bioexcel.eu/u/pbauer)\ **Post date:** [March 2, 2022, 6:31am UTC](https://gromacs.bioexcel.eu/t/make-check-test-1-fails-for-gromacs-2022/3729/10 "2022-03-02T06:31:51Z")
Hello Gregory, the message with the number of ranks is just from the test script to tell you that the system is too small to run on all 8 ranks, so it will do it instead on a number that is known to work. So nothing to worry about. Looks like all is fine, and the tests also worked well with the available GPU. Cheers Paul ---
**Author:** ![gpoon](https://avatars.discourse-cdn.com/v4/letter/g/c5a1d2/32.png) [@gpoon](https://gromacs.bioexcel.eu/u/gpoon)\ **Post date:** [March 5, 2022, 12:49pm UTC](https://gromacs.bioexcel.eu/t/make-check-test-1-fails-for-gromacs-2022/3729/11 "2022-03-05T12:49:40Z")
Many thanks for your advice, Paul!