From d04543e207d1937817d77e444703feb7c2c6fefd Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 5 Nov 2025 18:14:11 -0800 Subject: [PATCH] move up md tests [ci skip] --- QA/doqmtests.mpi | 36 ++++++++++++++++++------------------ 1 file changed, 18 insertions(+), 18 deletions(-) diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index e9aa115dca..7ea8c2c4ae 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -718,6 +718,24 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np udft_aoresp let "myexit+=$?" +./runtests.mpi.unix procs $np water/water_md +let "myexit+=$?" +./runtests.mpi.unix procs $np water/water_pme +let "myexit+=$?" +./runtests.mpi.unix procs $np ethanol/ethanol_md +let "myexit+=$?" +./runtests.mpi.unix procs $np ethanol/ethanol_ti +let "myexit+=$?" +./runtests.mpi.unix procs $np prep/aal +let "myexit+=$?" +./runtests.mpi.unix procs $np prep/bpx +let "myexit+=$?" +./runtests.mpi.unix procs $np prep/caa +let "myexit+=$?" +./runtests.mpi.unix procs $np prep/fsc +let "myexit+=$?" +./runtests.mpi.unix procs $np trypsin/trypsin_md +let "myexit+=$?" echo 'The following tests require few processors but a lot of time' ./runtests.mpi.unix procs $np ch4cl_zts let "myexit+=$?" @@ -765,24 +783,6 @@ echo 'Please check the final gradient values for correctness.' let "myexit+=$?" echo 'the following tests are know to be numerically unstable' -./runtests.mpi.unix procs $np water/waterm_md -let "myexit+=$?" -./runtests.mpi.unix procs $np water/waterm_pme -let "myexit+=$?" -./runtests.mpi.unix procs $np ethanol/ethanol_md -let "myexit+=$?" -./runtests.mpi.unix procs $np ethanol/ethanol_ti -let "myexit+=$?" -./runtests.mpi.unix procs $np prep/aal -let "myexit+=$?" -./runtests.mpi.unix procs $np prep/bpx -let "myexit+=$?" -./runtests.mpi.unix procs $np prep/caa -let "myexit+=$?" -./runtests.mpi.unix procs $np prep/fsc -let "myexit+=$?" -./runtests.mpi.unix procs $np trypsin/trypsin_md -let "myexit+=$?" ./runtests.mpi.unix procs $np qmmm_opt0 let "myexit+=$?" ./runtests.mpi.unix procs $np pspw_scan_h2o