Task 38643538
| Name | shp2_A16_A13_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9313_3 |
| Workunit | 31589672 |
| Created | 7 May 2026, 15:28:24 UTC |
| Sent | 7 May 2026, 15:28:28 UTC |
| Report deadline | 12 May 2026, 15:28:28 UTC |
| Received | 7 May 2026, 15:42:43 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 640529 |
| Run time | 5 min 56 sec |
| CPU time | 5 min 1 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,961.61 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 817.05 MB |
| Peak swap size | 5.55 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:35:21 (10980): wrapper (7.9.26016): starting
08:35:21 (10980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
08:35:23 (10980): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:35:23 (10980): 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 'D:\BOINC\slots\6\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 'D:\BOINC\slots\6\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 "D:\BOINC\slots\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\6\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
08:40:36 (10980): C:/Windows/system32/cmd.exe exited; CPU time 301.468750
08:40:36 (10980): app exit status: 0x16
08:40:36 (10980): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 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: 3241689 bytes.
Dumping objects ->
{3835202} normal block at 0x00000238D0A497A0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835191} normal block at 0x00000238D2798780, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835180} normal block at 0x00000238D2799AA0, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835169} normal block at 0x00000238D27996E0, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835158} normal block at 0x00000238D2799440, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835127} normal block at 0x00000238D0A496C0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3835114} normal block at 0x00000238D0A3DE10, 8 bytes long.
Data: < þÐ8 > 00 00 FE D0 38 02 00 00
{3833959} normal block at 0x00000238D0A3DBE0, 8 bytes long.
Data: <Ð £Ð8 > D0 20 A3 D0 38 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000238D0A35120, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000238D0A35DD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000238D0A4A410, 16 bytes long.
Data: < ²¤Ð8 > 98 B2 A4 D0 38 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000238D0A4ADC0, 16 bytes long.
Data: <p²¤Ð8 > 70 B2 A4 D0 38 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000238D0A42F70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x00000238D0A4A190, 16 bytes long.
Data: <H²¤Ð8 > 48 B2 A4 D0 38 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000238D0A4A960, 16 bytes long.
Data: < ²¤Ð8 > 20 B2 A4 D0 38 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000238D0A4A230, 16 bytes long.
Data: <ø±¤Ð8 > F8 B1 A4 D0 38 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000238D0A4A550, 16 bytes long.
Data: <б¤Ð8 > D0 B1 A4 D0 38 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000238D0A49A40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000238D0A4A780, 16 bytes long.
Data: <8 £Ð8 > 38 17 A3 D0 38 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000238D0A43870, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000238D0A4AD70, 16 bytes long.
Data: < £Ð8 > 10 17 A3 D0 38 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000238D0A4AD20, 16 bytes long.
Data: <è £Ð8 > E8 16 A3 D0 38 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000238D0A4A000, 16 bytes long.
Data: <À £Ð8 > C0 16 A3 D0 38 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000238D0A4ACD0, 16 bytes long.
Data: < £Ð8 > 98 16 A3 D0 38 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000238D0A4A870, 16 bytes long.
Data: <p £Ð8 > 70 16 A3 D0 38 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000238D0A4AC30, 16 bytes long.
Data: <H £Ð8 > 48 16 A3 D0 38 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000238D0A43990, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000238D0A4A730, 16 bytes long.
Data: < £Ð8 > 20 16 A3 D0 38 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000238D0A31620, 320 bytes long.
Data: <0§¤Ð8 9¤Ð8 > 30 A7 A4 D0 38 02 00 00 90 39 A4 D0 38 02 00 00
{275} normal block at 0x00000238D0A4A140, 16 bytes long.
Data: <°±¤Ð8 > B0 B1 A4 D0 38 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000238D0A4AE10, 16 bytes long.
Data: < ±¤Ð8 > 88 B1 A4 D0 38 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000238D0A42F10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000238D0A4A370, 16 bytes long.
Data: <`±¤Ð8 > 60 B1 A4 D0 38 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000238D0A43090, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x00000238D0A4A5F0, 16 bytes long.
Data: <¨°¤Ð8 > A8 B0 A4 D0 38 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000238D0A4AC80, 16 bytes long.
Data: < °¤Ð8 > 80 B0 A4 D0 38 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000238D0A4AA00, 16 bytes long.
Data: <X°¤Ð8 > 58 B0 A4 D0 38 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000238D0A4A6E0, 16 bytes long.
Data: <0°¤Ð8 > 30 B0 A4 D0 38 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000238D0A4AB90, 16 bytes long.
Data: < °¤Ð8 > 08 B0 A4 D0 38 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000238D0A4A3C0, 16 bytes long.
Data: <௤Ð8 > E0 AF A4 D0 38 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000238D0A4A320, 16 bytes long.
Data: <ð ¤Ð8 > F0 98 A4 D0 38 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000238D0A498F0, 40 bytes long.
Data: < £¤Ð8 À–¤Ð8 > 20 A3 A4 D0 38 02 00 00 C0 96 A4 D0 38 02 00 00
{261} normal block at 0x00000238D0A4A640, 16 bytes long.
Data: <À¯¤Ð8 > C0 AF A4 D0 38 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000238D0A4A820, 16 bytes long.
Data: < ¯¤Ð8 > 98 AF A4 D0 38 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000238D0A43AB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000238D0A4A2D0, 16 bytes long.
Data: <p¯¤Ð8 > 70 AF A4 D0 38 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000238D0A4AF70, 992 bytes long.
Data: <Т¤Ð8 °:¤Ð8 > D0 A2 A4 D0 38 02 00 00 B0 3A A4 D0 38 02 00 00
{93} normal block at 0x00000238D0A43690, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000238D0A3D780, 16 bytes long.
Data: <P.£Ð8 > 50 2E A3 D0 38 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000238D0A32E50, 40 bytes long.
Data: < ×£Ð8 6¤Ð8 > 80 D7 A3 D0 38 02 00 00 90 36 A4 D0 38 02 00 00
{70} normal block at 0x00000238D0A3DFA0, 16 bytes long.
Data: < êôŠ÷ > 80 EA F4 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000238D0A3DF50, 16 bytes long.
Data: <@éôŠ÷ > 40 E9 F4 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000238D0A3DAF0, 16 bytes long.
Data: <øWñŠ÷ > F8 57 F1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000238D0A3DF00, 16 bytes long.
Data: <ØWñŠ÷ > D8 57 F1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000238D0A3DAA0, 16 bytes long.
Data: <P ñŠ÷ > 50 04 F1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000238D0A3D7D0, 16 bytes long.
Data: <0 ñŠ÷ > 30 04 F1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000238D0A3DEB0, 16 bytes long.
Data: <à ñŠ÷ > E0 02 F1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000238D0A3D9B0, 16 bytes long.
Data: < ñŠ÷ > 10 04 F1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000238D0A3D870, 16 bytes long.
Data: <p ñŠ÷ > 70 04 F1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000238D0A3D8C0, 16 bytes long.
Data: < ÀïŠ÷ > 18 C0 EF 8A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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