Hi,
I am trying hard to install the Amber20 and Amber21Tool on Centos 7. I am getting an error message while running the test.serial. Below the line in run_cake
cmake $AMBER_PREFIX/amber20_src \
-DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber20 \
-DCOMPILER=GNU \
-DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-11.4 \
-DMPI=TRUE -DCUDA=TRUE -DNCCL=TRUE -DINSTALL_TESTS=TRUE \
-DDOWNLOAD_MINICONDA=TRUE -DMINICONDA_USE_PY3=TRUE \
2>&1 | tee cmake.log
I ran the cmake file and then make install and source the amber.sh from amber20_src file
Then run the make test.serial from amber20 folder. It shows the below the last few lines from the error msg. I tried the command by login sudo and root also.
./Run.gb.amd3: Program error
make[3]: [gb] Error 1 (ignored)
make[3]: Leaving directory `/data/Amber/amber20/test/amd'
export TESTsander='/data/Amber/amber20///bin/pmemd'; cd scaledMD && make -k test OPT=pmemd
make[3]: Entering directory `/data/Amber/amber20/test/scaledMD'
Testing scaledMD with PME
mdin: Permission denied.
Unit 6 Error on OPEN: mdout
STOP PMEMD Terminated Abnormally!
./Run.scaledMD: Program error
make[3]: *** [pme] Error 1
make[3]: Target `test' not remade because of errors.
make[3]: Leaving directory `/data/Amber/amber20/test/scaledMD'
make[2]: [test.serial.pmemd.amd] Error 2 (ignored)
make[2]: Leaving directory `/data/Amber/amber20/test'
tee: /data/Amber/amber20/logs/test_amber_serial/2021-12-17_12-49-39.log: No such file or directory
make[2]: Entering directory `/data/Amber/amber20/test'
Finished serial test suite for Amber 20 at Fri Dec 17 12:51:55 EST 2021.
make[2]: Leaving directory `/data/Amber/amber20/test'
grep: /data/Amber/amber20/logs/test_amber_serial/2021-12-17_12-49-39.log: No such file or directory
grep: /data/Amber/amber20/logs/test_amber_serial/2021-12-17_12-49-39.log: No such file or directory
grep: /data/Amber/amber20/logs/test_amber_serial/2021-12-17_12-49-39.log: No such file or directory
grep: /data/Amber/amber20/logs/test_amber_serial/2021-12-17_12-49-39.log: No such file or directory
tee: /data/Amber/amber20/logs/test_amber_serial/2021-12-17_12-49-39.log: No such file or directory
0 file comparisons passed
tee: /data/Amber/amber20/logs/test_amber_serial/2021-12-17_12-49-39.log: No such file or directory
0 file comparisons failed
tee: /data/Amber/amber20/logs/test_amber_serial/2021-12-17_12-49-39.log: No such file or directory
0 tests experienced errors
tee: /data/Amber/amber20/logs/test_amber_serial/2021-12-17_12-49-39.log: No such file or directory
Test log file saved as /data/Amber/amber20/logs/test_amber_serial/2021-12-17_12-49-39.log
tee: /data/Amber/amber20/logs/test_amber_serial/2021-12-17_12-49-39.log: No such file or directory
No test diffs to save!
make[1]: Leaving directory `/data/Amber/amber20/test'
Summary of AmberTools serial tests:
cat: ../logs/test_at_serial/at_summary: No such file or directory
make: *** [test.serial] Error 1
Regards
Suguna
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Received on Fri Dec 17 2021 - 10:30:02 PST
