Fortran runtime error: EXECUTE_COMMAND_LINE: Invalid command line

[jtyang-chem]

released v2.12 binary file run into [Fortran runtime error: EXECUTE_COMMAND_LINE: Invalid command line](forrtl: severe (124): Invalid command supplied to EXECUTE_COMMAND_LINE) when try example 1 in doc Compiled version also tested with: Version 2.12 gcc (GCC) 10.2.0 and run into Fortran runtime error: EXECUTE_COMMAND_LINE: Invalid command line OS: CentOS Linux release 7.5.1804 (Core) The error showed after

 -------------------------
 xTB Geometry Optimization
 -------------------------

[pprcht]

Hello, I can't reproduce this issue, was this source code from and 2.12 binary from the initial 2.12 release page? Have you tried using the binary from the continous release? There have been some smaller updates, so maybe this helps. You could also clone the source code from the 3.0dev branch and see if this build works for you.

[jtyang-chem]

Hello, I can't reproduce this issue, was this source code from and 2.12 binary from the initial 2.12 release page? Have you tried using the binary from the continous release? There have been some smaller updates, so maybe this helps. You could also clone the source code from the 3.0dev branch and see if this build works for you

v2.12 binary and 3.0dev failed for same reason. Here is some more info about error, still trying to find why.

 Command line input:
 > /home/jtyang/crest/_build/crest struc.xyz --gfn0 --gbsa h2o -T 4

  -gfn0 : Use of GFN0-xTB requested.
  --gbsa h2o : implicit solvation
  -T 4 (CPUs/Threads selected)

 -------------------------
 xTB Geometry Optimization
 -------------------------
Fortran runtime error: EXECUTE_COMMAND_LINE: Invalid command line

Error termination. Backtrace:
#0  0x2b356463a490 in set_cmdstat
        at ../../../gcc-10.2.0/libgfortran/intrinsics/execute_command_line.c:63
#1  0x2b356463a490 in set_cmdstat
        at ../../../gcc-10.2.0/libgfortran/intrinsics/execute_command_line.c:54
#2  0x2b356463a490 in execute_command_line
        at ../../../gcc-10.2.0/libgfortran/intrinsics/execute_command_line.c:146
#3  0x5c0178 in xtbopt_
        at /home/jtyang/crest/src/legacy_algos/confscript2_misc.f90:191
#4  0x7048bf in crest
        at /home/jtyang/crest/src/crest_main.f90:240
#5  0x4048ac in main
        at /home/jtyang/crest/src/crest_main.f90:26

[pprcht]

Okay, since I can't reproduce this on my system, could you check if it works for you with this build or this binary crest.zip

[jtyang-chem]

Okay, since I can't reproduce this on my system, could you check if it works for you with this build or this binary crest.zip

binary result:
-------------------------
xTB Geometry Optimization
-------------------------
sh: xtb: command not found
forrtl: severe (124): Invalid command supplied to EXECUTE_COMMAND_LINE
Image              PC                Routine            Line        Source
crest              0000000001FDBD3F  Unknown               Unknown  Unknown
crest              00000000004C1441  xtbopt_                   203  confscript2_misc.f90
crest              00000000004039B4  MAIN__                    240  crest_main.f90
crest              0000000000402212  Unknown               Unknown  Unknown
crest              000000000221E470  Unknown               Unknown  Unknown
crest              00000000004020DE  Unknown               Unknown  Unknown

now I notice that it said I don't have xtb, but actually I've got one xtb-v6.6.0, how to link my xtb with the crest, or something others not right?

[pprcht]

wait, have you installed xtb on your system? this shell says it can't find it?

[jtyang-chem]

wait, have you installed xtb on your system? this shell says it can't find it?

now I notice that it said I don't have xtb, but actually I've got one xtb-v6.6.0, how to link my xtb with the crest, or something others not right?

[pprcht]

if xTB is called something else than xtb on your system, you have to specify with -xnam, for example -xnam xtb-v6.6.0, if that's what its name is

[jtyang-chem]

if xTB is called something else than xtb on your system, you have to specify with -xnam, for example -xnam xtb-v6.6.0, if that's what its name is

Thx for the help! I finally figure out what happend. I used a alias cmd to specify the xtb, not the bash file in /share/apps/xtb-6.6.0/share/xtb/config_env.bash. I guess this is not in the doc, also the error report of origin version gave me limited info.

[pprcht]

Glad to help. Good to know that alias messes the system call up. There's something to take care of in future versions/the documentation....