Task 38643150
| Name | shp2_A26_A17_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3213_0 |
| Workunit | 31589762 |
| Created | 7 May 2026, 10:49:11 UTC |
| Sent | 7 May 2026, 10:49:27 UTC |
| Report deadline | 12 May 2026, 10:49:27 UTC |
| Received | 7 May 2026, 11:52:55 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 607849 |
| Run time | 1 hours 0 min 55 sec |
| CPU time | 56 min 18 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,489.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 829.86 MB |
| Peak swap size | 7.06 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:51:39 (21936): wrapper (7.9.26016): starting
12:51:39 (21936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A17_0.pdb
QB_A26_A17_0.xml
QB_A26_A17.inpcrd
QB_A26_A17_input.yaml
QB_A26_A17.pdb
QB_A26_A17.prmtop
QB_A26_A17_sys.xml
run.bat
run.sh
12:51:41 (21936): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:51:41 (21936): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
13:51:25 (21936): C:/Windows/system32/cmd.exe exited; CPU time 3378.265625
13:51:25 (21936): app exit status: 0x16
13:51:25 (21936): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 58450269 bytes.
Dumping objects ->
{3835270} normal block at 0x00000187240C9F80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835259} normal block at 0x00000187240C9FF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835248} normal block at 0x00000187240CA220, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835237} normal block at 0x00000187240CA300, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835226} normal block at 0x00000187240CA680, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835195} normal block at 0x0000018725DCA9E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835182} normal block at 0x000001872409B0A0, 8 bytes long.
Data: < M$‡ > 00 00 4D 24 87 01 00 00
{3833969} normal block at 0x000001872409BD20, 8 bytes long.
Data: <Àjå%‡ > C0 6A E5 25 87 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000187240A2770, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000018724097250, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x00000187240A7110, 16 bytes long.
Data: <ø{ $‡ > F8 7B 0A 24 87 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000187240A7340, 16 bytes long.
Data: <Ð{ $‡ > D0 7B 0A 24 87 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001872409F910, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x00000187240A6E40, 16 bytes long.
Data: <¨{ $‡ > A8 7B 0A 24 87 01 00 00 00 00 00 00 00 00 00 00
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Data: < { $‡ > 80 7B 0A 24 87 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000187240A71B0, 16 bytes long.
Data: <X{ $‡ > 58 7B 0A 24 87 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000187240A72F0, 16 bytes long.
Data: <0{ $‡ > 30 7B 0A 24 87 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000187240A4E20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x00000187240A74D0, 16 bytes long.
Data: <øž $‡ > F8 9E 09 24 87 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001872409F670, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x00000187240A72A0, 16 bytes long.
Data: <О $‡ > D0 9E 09 24 87 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000187240A7200, 16 bytes long.
Data: <¨ž $‡ > A8 9E 09 24 87 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000187240A7570, 16 bytes long.
Data: < ž $‡ > 80 9E 09 24 87 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000187240A6CB0, 16 bytes long.
Data: <Xž $‡ > 58 9E 09 24 87 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000187240A6BC0, 16 bytes long.
Data: <0ž $‡ > 30 9E 09 24 87 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000187240A6B70, 16 bytes long.
Data: < ž $‡ > 08 9E 09 24 87 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001872409F0D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x00000187240A6B20, 16 bytes long.
Data: <à $‡ > E0 9D 09 24 87 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018724099DE0, 320 bytes long.
Data: < k $‡ Ðð $‡ > 20 6B 0A 24 87 01 00 00 D0 F0 09 24 87 01 00 00
{280} normal block at 0x00000187240A6DF0, 16 bytes long.
Data: < { $‡ > 10 7B 0A 24 87 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000187240A67B0, 16 bytes long.
Data: <èz $‡ > E8 7A 0A 24 87 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001872409FC70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x00000187240A6FD0, 16 bytes long.
Data: <Àz $‡ > C0 7A 0A 24 87 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001872409F1F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x00000187240A7250, 16 bytes long.
Data: < z $‡ > 08 7A 0A 24 87 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000187240A6F80, 16 bytes long.
Data: <ày $‡ > E0 79 0A 24 87 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000187240A6EE0, 16 bytes long.
Data: <¸y $‡ > B8 79 0A 24 87 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000187240A6A80, 16 bytes long.
Data: < y $‡ > 90 79 0A 24 87 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000187240A6760, 16 bytes long.
Data: <hy $‡ > 68 79 0A 24 87 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000187240A6AD0, 16 bytes long.
Data: <@y $‡ > 40 79 0A 24 87 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000187240A6D00, 16 bytes long.
Data: <PP $‡ > 50 50 0A 24 87 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000187240A5050, 40 bytes long.
Data: < m $‡ à©Ü%‡ > 00 6D 0A 24 87 01 00 00 E0 A9 DC 25 87 01 00 00
{266} normal block at 0x00000187240A7430, 16 bytes long.
Data: < y $‡ > 20 79 0A 24 87 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000187240A6C60, 16 bytes long.
Data: <øx $‡ > F8 78 0A 24 87 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001872409F190, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x00000187240A6E90, 16 bytes long.
Data: <Ðx $‡ > D0 78 0A 24 87 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000187240A78D0, 992 bytes long.
Data: < n $‡ ñ $‡ > 90 6E 0A 24 87 01 00 00 90 F1 09 24 87 01 00 00
{98} normal block at 0x000001872409F5B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001872409BA00, 16 bytes long.
Data: <°M $‡ > B0 4D 0A 24 87 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x00000187240A4DB0, 40 bytes long.
Data: < º $‡ °õ $‡ > 00 BA 09 24 87 01 00 00 B0 F5 09 24 87 01 00 00
{75} normal block at 0x000001872409B460, 16 bytes long.
Data: < ê ‡÷ > 80 EA 08 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001872409BBE0, 16 bytes long.
Data: <@é ‡÷ > 40 E9 08 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001872409B640, 16 bytes long.
Data: <øW ‡÷ > F8 57 05 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001872409B6E0, 16 bytes long.
Data: <ØW ‡÷ > D8 57 05 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001872409B8C0, 16 bytes long.
Data: <P ‡÷ > 50 04 05 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001872409B550, 16 bytes long.
Data: <0 ‡÷ > 30 04 05 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001872409B820, 16 bytes long.
Data: <à ‡÷ > E0 02 05 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001872409B870, 16 bytes long.
Data: < ‡÷ > 10 04 05 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001872409B9B0, 16 bytes long.
Data: <p ‡÷ > 70 04 05 87 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001872409BB90, 16 bytes long.
Data: < À ‡÷ > 18 C0 03 87 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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