Task 38631071
| Name | cdk8_A07_A15_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND2626_7 |
| Workunit | 31577233 |
| Created | 25 Apr 2026, 19:08:42 UTC |
| Sent | 25 Apr 2026, 19:08:52 UTC |
| Report deadline | 30 Apr 2026, 19:08:52 UTC |
| Received | 25 Apr 2026, 19:13:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 649517 |
| Run time | 2 min 24 sec |
| CPU time | 42 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,961.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 888.59 MB |
| Peak swap size | 10.06 GB |
| Peak disk usage | 3.88 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>
21:10:19 (41964): wrapper (7.9.26016): starting
21:10:19 (41964): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
21:10:21 (41964): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:10:21 (41964): 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
21:11:19 (41964): C:/Windows/system32/cmd.exe exited; CPU time 42.906250
21:11:19 (41964): app exit status: 0x16
21:11:19 (41964): 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: 1721757 bytes.
Dumping objects ->
{3835226} normal block at 0x00000237A2D980E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835215} normal block at 0x00000237A2D97A50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835204} normal block at 0x00000237A2D979E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835193} normal block at 0x00000237A2D97D60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835182} normal block at 0x00000237A2D97B30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835151} normal block at 0x00000237A102B970, 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) : {3835138} normal block at 0x00000237A0FFDD10, 8 bytes long.
Data: < ú 7 > 00 00 FA A0 37 02 00 00
{3833985} normal block at 0x00000237A0FFDA90, 8 bytes long.
Data: <pØ ¡7 > 70 D8 02 A1 37 02 00 00
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x00000237A0FF9520, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x00000237A0FF13C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{308} normal block at 0x00000237A10087E0, 16 bytes long.
Data: <(• ¡7 > 28 95 00 A1 37 02 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x00000237A1008B50, 16 bytes long.
Data: < • ¡7 > 00 95 00 A1 37 02 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x00000237A1005C20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{305} normal block at 0x00000237A1008BF0, 16 bytes long.
Data: <Ø” ¡7 > D8 94 00 A1 37 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x00000237A1008F60, 16 bytes long.
Data: <°” ¡7 > B0 94 00 A1 37 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x00000237A1008A10, 16 bytes long.
Data: < ” ¡7 > 88 94 00 A1 37 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x00000237A1008290, 16 bytes long.
Data: <`” ¡7 > 60 94 00 A1 37 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000237A10041E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{300} normal block at 0x00000237A1008BA0, 16 bytes long.
Data: <ø ÿ 7 > F8 15 FF A0 37 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000237A1004FC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{298} normal block at 0x00000237A1008A60, 16 bytes long.
Data: <Ð ÿ 7 > D0 15 FF A0 37 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000237A1008AB0, 16 bytes long.
Data: <¨ ÿ 7 > A8 15 FF A0 37 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000237A1008740, 16 bytes long.
Data: < ÿ 7 > 80 15 FF A0 37 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000237A1008240, 16 bytes long.
Data: <X ÿ 7 > 58 15 FF A0 37 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000237A10082E0, 16 bytes long.
Data: <0 ÿ 7 > 30 15 FF A0 37 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000237A1008920, 16 bytes long.
Data: < ÿ 7 > 08 15 FF A0 37 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000237A1005B60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{290} normal block at 0x00000237A1008D30, 16 bytes long.
Data: <à ÿ 7 > E0 14 FF A0 37 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000237A0FF14E0, 320 bytes long.
Data: <0 ¡7 `[ ¡7 > 30 8D 00 A1 37 02 00 00 60 5B 00 A1 37 02 00 00
{288} normal block at 0x00000237A1008C90, 16 bytes long.
Data: <@” ¡7 > 40 94 00 A1 37 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000237A1009140, 16 bytes long.
Data: < ” ¡7 > 18 94 00 A1 37 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000237A10051A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{285} normal block at 0x00000237A10086A0, 16 bytes long.
Data: <ð“ ¡7 > F0 93 00 A1 37 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000237A1005440, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{283} normal block at 0x00000237A10086F0, 16 bytes long.
Data: <8“ ¡7 > 38 93 00 A1 37 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000237A1008330, 16 bytes long.
Data: < “ ¡7 > 10 93 00 A1 37 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000237A10090F0, 16 bytes long.
Data: <è’ ¡7 > E8 92 00 A1 37 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000237A1009000, 16 bytes long.
Data: <À’ ¡7 > C0 92 00 A1 37 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000237A10084C0, 16 bytes long.
Data: < ’ ¡7 > 98 92 00 A1 37 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000237A1009190, 16 bytes long.
Data: <p’ ¡7 > 70 92 00 A1 37 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000237A1008CE0, 16 bytes long.
Data: <ÐE ¡7 > D0 45 00 A1 37 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000237A10045D0, 40 bytes long.
Data: <àŒ ¡7 p¹ ¡7 > E0 8C 00 A1 37 02 00 00 70 B9 02 A1 37 02 00 00
{274} normal block at 0x00000237A1008970, 16 bytes long.
Data: <P’ ¡7 > 50 92 00 A1 37 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000237A1008510, 16 bytes long.
Data: <(’ ¡7 > 28 92 00 A1 37 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000237A1005DA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{271} normal block at 0x00000237A1008F10, 16 bytes long.
Data: < ’ ¡7 > 00 92 00 A1 37 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000237A1009200, 992 bytes long.
Data: < ¡7  ] ¡7 > 10 8F 00 A1 37 02 00 00 A0 5D 00 A1 37 02 00 00
{106} normal block at 0x00000237A10050E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{105} normal block at 0x00000237A0FFD860, 16 bytes long.
Data: < D ¡7 > 10 44 00 A1 37 02 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x00000237A1004410, 40 bytes long.
Data: <`Øÿ 7 àP ¡7 > 60 D8 FF A0 37 02 00 00 E0 50 00 A1 37 02 00 00
{83} normal block at 0x00000237A0FFD950, 16 bytes long.
Data: < ê~ ö > 80 EA 7E 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x00000237A0FFD8B0, 16 bytes long.
Data: <@é~ ö > 40 E9 7E 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x00000237A0FFD7C0, 16 bytes long.
Data: <øW{ ö > F8 57 7B 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x00000237A0FFDFE0, 16 bytes long.
Data: <ØW{ ö > D8 57 7B 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x00000237A0FFE210, 16 bytes long.
Data: <P { ö > 50 04 7B 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x00000237A0FFDEF0, 16 bytes long.
Data: <0 { ö > 30 04 7B 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x00000237A0FFD2C0, 16 bytes long.
Data: <à { ö > E0 02 7B 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x00000237A0FFD360, 16 bytes long.
Data: < { ö > 10 04 7B 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000237A0FFE120, 16 bytes long.
Data: <p { ö > 70 04 7B 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000237A0FFD400, 16 bytes long.
Data: < Ày ö > 18 C0 79 1B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra