diff --git a/src/integrator.F b/src/integrator.F index bd0135f65e..6e5a51ae6e 100644 --- a/src/integrator.F +++ b/src/integrator.F @@ -1190,6 +1190,7 @@ CONTAINS CHARACTER(LEN=10) :: AA INTEGER :: cell_itimes, I, nparticle, & Nread, stat, trj_itimes + INTEGER, POINTER :: itimes LOGICAL :: failure, init, my_end REAL(KIND=dp) :: cell_time, h(3,3), trj_epot, & trj_time, vol @@ -1231,7 +1232,15 @@ CONTAINS READ(reftraj_env%info%traj_parser%input_line,FMT="(I8)") nread CPPostcondition(nread==nparticle,cp_failure_level,routineP,error,failure) CALL parser_read_line(reftraj_env%info%traj_parser,1,error=error) - READ(reftraj_env%info%traj_parser%input_line,FMT="(T6,I8,T23,F12.3,T41,F20.10)")trj_itimes, trj_time, trj_epot + trj_itimes = HUGE(0) + READ(reftraj_env%info%traj_parser%input_line,FMT="(T6,I8,T23,F12.3,T41,F20.10)",& + ERR=999)trj_itimes, trj_time, trj_epot +999 IF (trj_itimes==HUGE(0)) THEN + CALL get_md_env(md_env, itimes=itimes, error=error) + trj_itimes = itimes + trj_time = 0.0_dp + trj_epot = 0.0_dp + END IF DO i = 1,nread-1 CALL parser_read_line(reftraj_env%info%traj_parser,1,error=error) READ(reftraj_env%info%traj_parser%input_line,*) AA,pos(1:3,i) diff --git a/tests/SE/regtest-2/TEST_FILES b/tests/SE/regtest-2/TEST_FILES index 21ae1ada09..63042d780b 100644 --- a/tests/SE/regtest-2/TEST_FILES +++ b/tests/SE/regtest-2/TEST_FILES @@ -61,3 +61,5 @@ stp3.inp 3 stp4.inp 3 stp5.inp 3 stp6.inp 3 +#Reftraj standard XYZ +scan_zn_1w_cp2k.inp 3 diff --git a/tests/SE/regtest-2/scan_zn_1w_cp2k.inp b/tests/SE/regtest-2/scan_zn_1w_cp2k.inp new file mode 100644 index 0000000000..4aa2d2a712 --- /dev/null +++ b/tests/SE/regtest-2/scan_zn_1w_cp2k.inp @@ -0,0 +1,97 @@ + +&FORCE_EVAL + METHOD QS + &DFT + CHARGE 2 + MULTIPLICITY 1 + &QS + &SE + &END + METHOD PM6 + EXTRAPOLATION ASPC + EXTRAPOLATION_ORDER 3 + EPS_DEFAULT 1.0E-12 + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 50 + MIXING 0.2 + SCF_GUESS atomic + &OUTER_SCF + EPS_SCF 1.0E-6 + MAX_SCF 4 + &END OUTER_SCF + &OT ON + MINIMIZER DIIS + N_DIIS 7 + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &PRINT + &RESTART OFF + &END + &RESTART_HISTORY OFF + &END + &END + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + + &SUBSYS + &TOPOLOGY + CONNECTIVITY OFF + COORDINATE XYZ + COORD_FILE_NAME ../sample_xyz/ref_geos.xyz + &END TOPOLOGY + &CELL + ABC 15.0 15.0 15.0 + UNIT ANGSTROM + &END CELL + + &KIND H + BASIS_SET TZV2P-GTH-q1 + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET TZV2P-GTH-q6 + POTENTIAL GTH-PBE-q6 + &END KIND + &KIND Zn + BASIS_SET TZV-GTH-q12-confined + POTENTIAL GTH-PBE-q12 + &END KIND + + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROJECT ZN_1W_SCAN + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + STEPS 5 + TIMESTEP 0.5 + TEMPERATURE 0.0 + ENSEMBLE REFTRAJ + &REFTRAJ + TRAJ_FILE_NAME ../sample_xyz/ref_geos.xyz + EVAL_ENERGY_FORCES T + &END + &END + &PRINT + &TRAJECTORY OFF + &END + &VELOCITIES OFF + &END + &FORCES OFF + &END + &RESTART_HISTORY OFF + &END + &RESTART OFF + &END + &END +&END MOTION + diff --git a/tests/SE/sample_xyz/ref_geos.xyz b/tests/SE/sample_xyz/ref_geos.xyz new file mode 100644 index 0000000000..4c20a4f14f --- /dev/null +++ b/tests/SE/sample_xyz/ref_geos.xyz @@ -0,0 +1,30 @@ + 4 + SCF Done: E(RB+HF-LYP) = -1854.95650847 A.U. after 7 cycles + Zn -0.131039 0.162859 -0.000517 + O -1.327159 1.606071 -0.040658 + H -2.006335 1.765157 -0.757186 + H -1.372897 2.316203 0.635460 + 4 + SCF Done: E(RB+HF-LYP) = -1854.95712406 A.U. after 7 cycles + Zn -0.123081 0.160444 0.007266 + O -1.317218 1.601758 -0.032265 + H -2.032811 1.775423 -0.780774 + H -1.364320 2.312666 0.642874 + 4 + SCF Done: E(RB+HF-LYP) = -1854.95411054 A.U. after 7 cycles + Zn -0.114652 0.158228 0.015654 + O -1.307767 1.596856 -0.024212 + H -2.059748 1.786677 -0.804271 + H -1.355264 2.308528 0.649929 + 4 + SCF Done: E(RB+HF-LYP) = -1854.94859256 A.U. after 7 cycles + Zn -0.105942 0.156084 0.024260 + O -1.298693 1.591542 -0.016162 + H -2.086785 1.798441 -0.827705 + H -1.346010 2.304224 0.656706 + 4 + SCF Done: E(RB+HF-LYP) = -1854.94139453 A.U. after 8 cycles + Zn -0.097004 0.153997 0.032976 + O -1.289962 1.585798 -0.007998 + H -2.113810 1.810622 -0.851045 + H -1.336654 2.299872 0.663168