Task 38643030
| Name | shp2_A12_A02_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5407_0 |
| Workunit | 31589651 |
| Created | 7 May 2026, 10:38:29 UTC |
| Sent | 7 May 2026, 10:38:31 UTC |
| Report deadline | 12 May 2026, 10:38:31 UTC |
| Received | 7 May 2026, 11:39:20 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 541192 |
| Run time | 44 min 23 sec |
| CPU time | 44 min 10 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 52,233.54 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 764.57 MB |
| Peak swap size | 13.18 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:52:53 (12052): wrapper (7.9.26016): starting
12:52:53 (12052): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
12:52:55 (12052): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:52:55 (12052): 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 'J:\BOINC\data\slots\10\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 'J:\BOINC\data\slots\10\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 "J:\BOINC\data\slots\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "J:\BOINC\data\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "J:\BOINC\data\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "J:\BOINC\data\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "J:\BOINC\data\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "J:\BOINC\data\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "J:\BOINC\data\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "J:\BOINC\data\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 409, in _worker_getenergy
(u1, u0, alchemicalEBias) = self.ommsystem.atmforce.getPerturbationEnergy(self.simulation.context)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "J:\BOINC\data\slots\10\Lib\site-packages\openmm\openmm.py", line 3920, in getPerturbationEnergy
val = _openmm.ATMForce_getPerturbationEnergy(self, context)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
13:36:07 (12052): C:/Windows/system32/cmd.exe exited; CPU time 2650.390625
13:36:07 (12052): app exit status: 0x16
13:36:07 (12052): called boinc_finish(195)
0 bytes in 0 Free Blocks.
346 bytes in 8 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: 53401962 bytes.
Dumping objects ->
{3835584} normal block at 0x000001EB7EF25A00, 48 bytes long.
Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61
{3835573} normal block at 0x000001EB7F7A8220, 32 bytes long.
Data: <HOME=J:\BOINC\da> 48 4F 4D 45 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61
{3835562} normal block at 0x000001EB7F7A83A0, 32 bytes long.
Data: <TMP=J:\BOINC\dat> 54 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 74
{3835551} normal block at 0x000001EB7F7A84C0, 32 bytes long.
Data: <TEMP=J:\BOINC\da> 54 45 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61
{3835540} normal block at 0x000001EB7F7A80A0, 32 bytes long.
Data: <TMPDIR=J:\BOINC\> 54 4D 50 44 49 52 3D 4A 3A 5C 42 4F 49 4E 43 5C
{3835509} normal block at 0x000001EB7EF25AE0, 48 bytes long.
Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61
{3835498} normal block at 0x000001EB7F76E720, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835495} normal block at 0x000001EB7EF1A4F0, 8 bytes long.
Data: < ê~ë > 00 00 EA 7E EB 01 00 00
{3834715} normal block at 0x000001EB7F76E220, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833989} normal block at 0x000001EB7EF19AA0, 8 bytes long.
Data: <°êf ë > B0 EA 66 7F EB 01 00 00
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000001EB7EF125D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x000001EB7EF0F770, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{310} normal block at 0x000001EB7EF266F0, 16 bytes long.
Data: <¨wò~ë > A8 77 F2 7E EB 01 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x000001EB7EF26A60, 16 bytes long.
Data: < wò~ë > 80 77 F2 7E EB 01 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x000001EB7EF20500, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{307} normal block at 0x000001EB7EF27000, 16 bytes long.
Data: <Xwò~ë > 58 77 F2 7E EB 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001EB7EF26FB0, 16 bytes long.
Data: <0wò~ë > 30 77 F2 7E EB 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001EB7EF26EC0, 16 bytes long.
Data: < wò~ë > 08 77 F2 7E EB 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001EB7EF26970, 16 bytes long.
Data: <àvò~ë > E0 76 F2 7E EB 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001EB7EF25840, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{302} normal block at 0x000001EB7EF26F60, 16 bytes long.
Data: <X ñ~ë > 58 16 F1 7E EB 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001EB7EF1FFC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{300} normal block at 0x000001EB7EF270A0, 16 bytes long.
Data: <0 ñ~ë > 30 16 F1 7E EB 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001EB7EF26510, 16 bytes long.
Data: < ñ~ë > 08 16 F1 7E EB 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001EB7EF26740, 16 bytes long.
Data: <à ñ~ë > E0 15 F1 7E EB 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001EB7EF26BA0, 16 bytes long.
Data: <¸ ñ~ë > B8 15 F1 7E EB 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001EB7EF27370, 16 bytes long.
Data: < ñ~ë > 90 15 F1 7E EB 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001EB7EF270F0, 16 bytes long.
Data: <h ñ~ë > 68 15 F1 7E EB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001EB7EF204A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{292} normal block at 0x000001EB7EF27140, 16 bytes long.
Data: <@ ñ~ë > 40 15 F1 7E EB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EB7EF11540, 320 bytes long.
Data: <@qò~ë   ò~ë > 40 71 F2 7E EB 01 00 00 A0 04 F2 7E EB 01 00 00
{290} normal block at 0x000001EB7EF26E70, 16 bytes long.
Data: <Àvò~ë > C0 76 F2 7E EB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EB7EF26DD0, 16 bytes long.
Data: < vò~ë > 98 76 F2 7E EB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EB7EF20C20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{287} normal block at 0x000001EB7EF264C0, 16 bytes long.
Data: <pvò~ë > 70 76 F2 7E EB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EB7EF1FE40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{285} normal block at 0x000001EB7EF26B00, 16 bytes long.
Data: <¸uò~ë > B8 75 F2 7E EB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EB7EF273C0, 16 bytes long.
Data: < uò~ë > 90 75 F2 7E EB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EB7EF26E20, 16 bytes long.
Data: <huò~ë > 68 75 F2 7E EB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EB7EF26D80, 16 bytes long.
Data: <@uò~ë > 40 75 F2 7E EB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EB7EF26D30, 16 bytes long.
Data: < uò~ë > 18 75 F2 7E EB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001EB7EF27230, 16 bytes long.
Data: <ðtò~ë > F0 74 F2 7E EB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EB7EF272D0, 16 bytes long.
Data: <°Xò~ë > B0 58 F2 7E EB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EB7EF258B0, 40 bytes long.
Data: <Ðrò~ë àZò~ë > D0 72 F2 7E EB 01 00 00 E0 5A F2 7E EB 01 00 00
{276} normal block at 0x000001EB7EF266A0, 16 bytes long.
Data: <Ðtò~ë > D0 74 F2 7E EB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EB7EF27280, 16 bytes long.
Data: <¨tò~ë > A8 74 F2 7E EB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EB7EF20A40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{273} normal block at 0x000001EB7EF269C0, 16 bytes long.
Data: < tò~ë > 80 74 F2 7E EB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EB7EF27480, 992 bytes long.
Data: <Àiò~ë @ ò~ë > C0 69 F2 7E EB 01 00 00 40 0A F2 7E EB 01 00 00
{108} normal block at 0x000001EB7EF20980, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{107} normal block at 0x000001EB7EF1A810, 16 bytes long.
Data: <ÐÜð~ë > D0 DC F0 7E EB 01 00 00 00 00 00 00 00 00 00 00
{106} normal block at 0x000001EB7EF0DCD0, 40 bytes long.
Data: < ¨ñ~ë ò~ë > 10 A8 F1 7E EB 01 00 00 80 09 F2 7E EB 01 00 00
{85} normal block at 0x000001EB7EF1A360, 16 bytes long.
Data: < ê)èö > 80 EA 29 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001EB7EF1A310, 16 bytes long.
Data: <@é)èö > 40 E9 29 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001EB7EF1A770, 16 bytes long.
Data: <øW&èö > F8 57 26 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001EB7EF1A2C0, 16 bytes long.
Data: <ØW&èö > D8 57 26 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001EB7EF19A50, 16 bytes long.
Data: <P &èö > 50 04 26 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001EB7EF19E10, 16 bytes long.
Data: <0 &èö > 30 04 26 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001EB7EF1A270, 16 bytes long.
Data: <à &èö > E0 02 26 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001EB7EF19A00, 16 bytes long.
Data: < &èö > 10 04 26 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001EB7EF19F50, 16 bytes long.
Data: <p &èö > 70 04 26 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001EB7EF19E60, 16 bytes long.
Data: < À$èö > 18 C0 24 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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