diff --git a/regtest/basic/rt71c/Makefile b/regtest/basic/rt71c/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee --- /dev/null +++ b/regtest/basic/rt71c/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/basic/rt71c/centers.reference b/regtest/basic/rt71c/centers.reference new file mode 100644 index 0000000000000000000000000000000000000000..332c5b426711f28da7271f5f3ef720e5184dfcaa --- /dev/null +++ b/regtest/basic/rt71c/centers.reference @@ -0,0 +1,50 @@ +8 + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 +X 0.000000 0.000000 0.000000 +X 1.000000 0.000000 0.000000 +X 0.000000 0.000000 -1.000000 +X 0.333333 0.000000 -0.333333 +X 0.333333 0.000000 -0.333333 +X 0.333333 0.000000 -0.333333 +X 0.333333 0.000000 0.000000 +X 0.333333 0.000000 0.000000 +8 + 4.000000 4.000000 4.000000 +X 10.000000 10.000000 10.000000 +X 11.000000 10.000000 10.000000 +X 10.000000 10.000000 9.000000 +X 10.333333 10.000000 9.666667 +X 10.333333 10.000000 9.666667 +X -1.704833 2.000000 1.704833 +X -1.704833 2.000000 2.000000 +X -1.704833 2.000000 2.000000 +8 + 100.000000 1.000000 1.000000 1.000000 100.000000 1.000000 1.000000 1.000000 100.000000 +X 1.000000 2.000000 3.000000 +X 4.000000 7.000000 2.000000 +X 1.000000 9.000000 13.000000 +X 2.000000 6.000000 6.000000 +X 2.000000 6.000000 6.000000 +X 1.998141 6.007338 5.943370 +X 1.998671 3.660581 2.666655 +X 1.998671 3.660581 2.666655 +8 + 100.000000 9.000000 8.000000 7.000000 40.000000 3.000000 2.000000 1.000000 30.000000 +X 1.000000 2.000000 3.000000 +X 4.000000 7.000000 2.000000 +X 1.000000 9.000000 13.000000 +X 2.000000 6.000000 6.000000 +X 2.000000 6.000000 6.000000 +X 1.945398 6.017210 5.062714 +X 1.993191 3.630205 2.665897 +X 1.993191 3.630205 2.665897 +8 + 1.000000 1.000000 1.000000 +X 0.100000 0.100000 -99.900000 +X 0.200000 0.200000 23.200000 +X 0.300000 1.300000 33.300000 +X 0.200000 0.533333 -14.466667 +X 0.200000 0.200000 -99.800000 +X 0.200000 0.200000 0.200000 +X 0.132829 0.132829 0.132829 +X 0.132829 0.132829 0.132829 diff --git a/regtest/basic/rt71c/config b/regtest/basic/rt71c/config new file mode 100644 index 0000000000000000000000000000000000000000..95dbc60aa440902df95fc053907535bd854d7c41 --- /dev/null +++ b/regtest/basic/rt71c/config @@ -0,0 +1,2 @@ +type=driver +arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.6f --dump-full-virial --debug-forces debugforces" diff --git a/regtest/basic/rt71c/ff.reference b/regtest/basic/rt71c/ff.reference new file mode 100644 index 0000000000000000000000000000000000000000..3f4d83f735bd9978e1894cf6be783b38054efe25 --- /dev/null +++ b/regtest/basic/rt71c/ff.reference @@ -0,0 +1,25 @@ +3 + 0.235702 0.000000 -0.235702 0.000000 0.000000 0.000000 -0.235702 0.000000 0.235702 +X 0.471405 0.000000 -0.471405 +X -0.235702 0.000000 0.235702 +X -0.235702 0.000000 0.235702 +3 + 0.208715 0.000000 -0.208715 0.000000 0.000000 0.000000 -0.208715 0.000000 0.208715 +X 0.424264 0.000000 -0.424264 +X -0.141421 0.000000 0.282843 +X -0.282843 0.000000 0.141421 +3 + 0.196454 0.788725 0.579314 0.788725 3.166572 2.325831 0.579314 2.325831 1.708312 +X 0.131057 0.530627 0.380547 +X -0.065339 -0.267311 -0.196897 +X -0.065718 -0.263316 -0.183650 +3 + 0.193721 0.823164 0.422670 0.823164 3.497813 1.796020 0.422670 1.796020 0.922201 +X 0.120758 0.607062 0.254492 +X -0.083411 -0.320661 -0.159031 +X -0.083505 -0.290919 0.016328 +3 + 0.057735 0.057735 0.057735 0.057735 0.057735 0.057735 0.057735 0.057735 0.057735 +X 0.398939 0.398939 0.398939 +X -0.220528 -0.220528 -0.220528 +X -0.178411 -0.178411 -0.178411 diff --git a/regtest/basic/rt71c/plumed.dat b/regtest/basic/rt71c/plumed.dat new file mode 100644 index 0000000000000000000000000000000000000000..02a01f87cca237c50a27aeb4055fb52fbe8379ed --- /dev/null +++ b/regtest/basic/rt71c/plumed.dat @@ -0,0 +1,21 @@ +# dummy stuff using during optimization of the code: +# DEBUG DETAILED_TIMERS +# gg: GROUP ATOMS=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3 +# g: GROUP ATOMS=gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg,gg + +## NOTE +## I used this with --debug-forces to debug forces on CENTER PHASES +## since phases are disabled when PBC matrix is null +## they clearly cannot agree with numerical difference in that case. +## GB +g: GROUP ATOMS=1,2,3 +ce1: CENTER ATOMS=g NOPBC +ce2: CENTER ATOMS=g +ce3: CENTER ATOMS=g PHASES +ce4: CENTER ATOMS=1,2,3 PHASES WEIGHTS=2,1,0 +ce5: CENTER ATOMS=1,1,2 PHASES +DUMPATOMS ATOMS=1,2,3,ce1,ce2,ce3,ce4,ce5 FILE=centers +de: DISTANCE ATOMS=1,ce3 +dev: BIASVALUE ARG=de + + diff --git a/regtest/basic/rt71c/trajectory.xyz b/regtest/basic/rt71c/trajectory.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f13e660cba0d59f0f9a11e26ededbe65afba3177 --- /dev/null +++ b/regtest/basic/rt71c/trajectory.xyz @@ -0,0 +1,25 @@ +3 +0 0 0 +X 0 0 0 +X 1 0 0 +X 0 0 -1 +3 +4 4 4 +X 10 10 10 +X 11 10 10 +X 10 10 9 +3 +100 1 1 1 100 1 1 1 100 +X 1 2 3 +X 4 7 2 +X 1 9 13 +3 +100 9 8 7 40 3 2 1 30 +X 1 2 3 +X 4 7 2 +X 1 9 13 +3 +1 0 0 0 1 0 0 0 1 +X 0.1 0.1 -99.9 +X 0.2 0.2 23.2 +X 0.3 1.3 33.3