|
1
|
-DCMAKE_C_COMPILER='icc' -DCMAKE_CXX_COMPILER='icpc' -DCMAKE_C_FLAGS='' -DCMAKE_CXX_FLAGS='' \
|
|
2
|
-DGMX_PREFER_STATIC_LIBS=ON \
|
|
3
|
-DGMX_OPENMP=ON \
|
|
4
|
-DGMX_SIMD=AUTO \
|
|
5
|
-DGMX_GPU=OFF \
|
|
6
|
-DGMX_X11=OFF \
|
|
7
|
-DGMX_FFT_LIBRARY=mkl -DGMX_EXTERNAL_BLAS=ON -DGMX_EXTERNAL_LAPACK=ON \
|
|
8
|
-DGMX_MPI=OFF -DGMX_THREAD_MPI=ON -DGMX_DOUBLE=ON \
|
|
9
|
-DREGRESSIONTEST_DOWNLOAD=ON
|
|
10
|
|
|
11
|
44/46 Test #44: regressiontests/freeenergy ..........***Failed 4.75 sec
|
|
12
|
Will test using executable suffix _d
|
|
13
|
[...]
|
|
14
|
Abnormal return value for ' gmx_d mdrun -notunepme >mdrun.out 2>&1' was -1
|
|
15
|
FAILED. Check mdrun.out, md.log file(s) in expanded for expanded
|
|
16
|
Mdrun cannot use the requested (or automatic) number of ranks, retrying with 8.
|
|
17
|
[...]
|
|
18
|
2 out of 10 freeenergy tests FAILED
|
|
19
|
|
|
20
|
###
|
|
21
|
|
|
22
|
-DCMAKE_C_COMPILER='mpiicc' -DCMAKE_CXX_COMPILER='mpiicpc' -DCMAKE_C_FLAGS='' -DCMAKE_CXX_FLAGS='' \
|
|
23
|
-DGMX_PREFER_STATIC_LIBS=ON \
|
|
24
|
-DGMX_OPENMP=ON \
|
|
25
|
-DGMX_SIMD=AUTO \
|
|
26
|
-DGMX_GPU=OFF \
|
|
27
|
-DGMX_X11=OFF \
|
|
28
|
-DGMX_FFT_LIBRARY=mkl -DGMX_EXTERNAL_BLAS=ON -DGMX_EXTERNAL_LAPACK=ON \
|
|
29
|
-DGMX_MPI=ON -DGMX_THREAD_MPI=OFF -DGMX_DOUBLE=OFF \
|
|
30
|
-DREGRESSIONTEST_DOWNLOAD=ON
|
|
31
|
|
|
32
|
46/46 Test #46: regressiontests/essentialdynamics ...***Failed 1.59 sec
|
|
33
|
Will test on 8 MPI ranks (if possible)
|
|
34
|
[...]
|
|
35
|
Use of uninitialized value in addition (+) at /dev/shm/gromacs-2019.1/build3/tests/regressiontests-2019.1/gmxtest.pl line 1786.
|
|
36
|
FAILED: Can not read sam.edi at /dev/shm/gromacs-2019.1/build3/tests/regressiontests-2019.1/gmxtest.pl line 1312.
|
|
37
|
|
|
38
|
Abnormal return value for 'echo 0 | gmx_mpi make_edi -f eigenvec.trr -outfrq 1 -linfix 1 -linstep 0.0013 -o sam.edi 1>make_edi.out 2>make_edi.err' was 1
|
|
39
|
|
|
40
|
###
|
|
41
|
|
|
42
|
-DCMAKE_C_COMPILER='mpiicc' -DCMAKE_CXX_COMPILER='mpiicpc' -DCMAKE_C_FLAGS='' -DCMAKE_CXX_FLAGS='' \
|
|
43
|
-DGMX_PREFER_STATIC_LIBS=ON \
|
|
44
|
-DGMX_OPENMP=ON \
|
|
45
|
-DGMX_SIMD=AUTO \
|
|
46
|
-DGMX_GPU=OFF \
|
|
47
|
-DGMX_X11=OFF \
|
|
48
|
-DGMX_FFT_LIBRARY=mkl -DGMX_EXTERNAL_BLAS=ON -DGMX_EXTERNAL_LAPACK=ON \
|
|
49
|
-DGMX_MPI=ON -DGMX_THREAD_MPI=OFF -DGMX_DOUBLE=ON \
|
|
50
|
-DREGRESSIONTEST_DOWNLOAD=ON
|
|
51
|
|
|
52
|
46/46 Test #46: regressiontests/essentialdynamics ...***Failed 1.59 sec
|
|
53
|
Will test on 8 MPI ranks (if possible)
|
|
54
|
[...]
|
|
55
|
Use of uninitialized value in addition (+) at /dev/shm/gromacs-2019.1/build4/tests/regressiontests-2019.1/gmxtest.pl line 1786.
|
|
56
|
FAILED: Can not read sam.edi at /dev/shm/gromacs-2019.1/build4/tests/regressiontests-2019.1/gmxtest.pl line 1312.
|
|
57
|
|
|
58
|
Abnormal return value for 'echo 0 | gmx_mpi_d make_edi -f eigenvec.trr -outfrq 1 -linfix 1 -linstep 0.0013 -o sam.edi 1>make_edi.out 2>make_edi.err' was 1
|
|
59
|
|