Author Topic: can't use t2x  (Read 5082 times)

jbaltrus

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can't use t2x
« on: September 18, 2010, 10:53:27 pm »
I can;t get t2x do anything... I get lots of output but no xyz conversion

Jonas

[jbaltrus@rs-003 Ti2_2NO2_2H2O_TS]$ /opt/turbomole-61/TURBOMOLE/scripts/t2x -c
which: no sdg in (/opt/turbomole-61/TURBOMOLE//bin/x86_64-unknown-linux-gnu_ga:/opt/turbomole-61/TURBOMOLE//scripts:/opt/crystal06/bin/Linux-ifort_mpich_1.2.7.rh9_2.4/v1_0_1/:/usr/kerberos/bin:/usr/local/bin:/bin:/usr/bin:/opt/xcat/bin:/opt/xcat/sbin:/usr/bin:/usr/local/bin/:/apps-local/torque/bin:/apps-local/maui/bin:/opt/wien2k:/opt/wien2k/SRC_structeditor/bin:.:/opt/wien2k:.:/home/jbaltrus/bin:/opt/mpich-1.2.7/bin/:/opt/intel/Compiler/11.1/046/bin/intel64/:/usr/local/bin/:/apps-local/torque/bin:/apps-local/maui/bin:/opt/openmpi/bin:./:/opt/crystal09/bin/Linux-ifort_11.1_mpich2_emt64:/opt/crystal09/utils09:/opt/crystal09/crgra2006:/opt/crystal09/crgra2006:/opt/mpich2-1.1.1/bin)
/opt/turbomole-61/TURBOMOLE/scripts/t2x: line 142: -c: command not found
0
/opt/turbomole-61/TURBOMOLE/scripts/t2x: line 146: -c: command not found
Energy =
/opt/turbomole-61/TURBOMOLE/scripts/t2x: line 150: -c: command not found
[jbaltrus@rs-003 Ti2_2NO2_2H2O_TS]$ /opt/turbomole-61/TURBOMOLE/scripts/t2x -c statpt.out >test.xyz
which: no sdg in (/opt/turbomole-61/TURBOMOLE//bin/x86_64-unknown-linux-gnu_ga:/opt/turbomole-61/TURBOMOLE//scripts:/opt/crystal06/bin/Linux-ifort_mpich_1.2.7.rh9_2.4/v1_0_1/:/usr/kerberos/bin:/usr/local/bin:/bin:/usr/bin:/opt/xcat/bin:/opt/xcat/sbin:/usr/bin:/usr/local/bin/:/apps-local/torque/bin:/apps-local/maui/bin:/opt/wien2k:/opt/wien2k/SRC_structeditor/bin:.:/opt/wien2k:.:/home/jbaltrus/bin:/opt/mpich-1.2.7/bin/:/opt/intel/Compiler/11.1/046/bin/intel64/:/usr/local/bin/:/apps-local/torque/bin:/apps-local/maui/bin:/opt/openmpi/bin:./:/opt/crystal09/bin/Linux-ifort_11.1_mpich2_emt64:/opt/crystal09/utils09:/opt/crystal09/crgra2006:/opt/crystal09/crgra2006:/opt/mpich2-1.1.1/bin)
Taking coordinates from file:  statpt.out
/opt/turbomole-61/TURBOMOLE/scripts/t2x: line 142: -s: command not found
/opt/turbomole-61/TURBOMOLE/scripts/t2x: line 146: -s: command not found
/opt/turbomole-61/TURBOMOLE/scripts/t2x: line 150: -s: command not found
[jbaltrus@rs-003 Ti2_2NO2_2H2O_TS]$

christof.haettig

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Re: can't use t2x
« Reply #1 on: November 18, 2010, 06:00:38 pm »
Dear Jonas,

the error messages you get should tell you that the script 't2x' misses a binary for 'sdg', which is part of the TURBOMOLE distribution.
What I see is that you included the binaries for the parallel GA version in your default $PATH for running command interactively.
This is usually not the best idea....
We included by default the sequential binaries in $PATH for interactive work and only add the GA or MPI binaries at the beginning
of $PATH we run large jobs in queuing system.

Best wishes,
Christof