Task 38643543
| Name | shp2_A20_A14_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0807_4 |
| Workunit | 31589704 |
| Created | 7 May 2026, 15:29:54 UTC |
| Sent | 7 May 2026, 15:30:03 UTC |
| Report deadline | 12 May 2026, 15:30:03 UTC |
| Received | 7 May 2026, 16:36:21 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 646948 |
| Run time | 1 hours 1 min 19 sec |
| CPU time | 1 hours 1 min 19 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,189.36 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 799.64 MB |
| Peak swap size | 12.93 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:33:16 (134408): wrapper (7.9.26016): starting
08:33:16 (134408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A14_0.pdb
QB_A20_A14_0.xml
QB_A20_A14.inpcrd
QB_A20_A14_input.yaml
QB_A20_A14.pdb
QB_A20_A14.prmtop
QB_A20_A14_sys.xml
run.bat
run.sh
08:33:18 (134408): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:33:18 (134408): 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:\ProgramData\BOINC\slots\32\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:\ProgramData\BOINC\slots\32\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:\ProgramData\BOINC\slots\32\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\32\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
09:34:51 (134408): C:/Windows/system32/cmd.exe exited; CPU time 3679.406250
09:34:51 (134408): app exit status: 0x16
09:34:51 (134408): 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: 78493981 bytes.
Dumping objects ->
{3835443} normal block at 0x0000020916FD0BA0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835432} normal block at 0x0000020916FD0A50, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835421} normal block at 0x0000020916FD09E0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835410} normal block at 0x0000020916FD0D60, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835399} normal block at 0x0000020915245510, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835368} normal block at 0x000002091701DE10, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835355} normal block at 0x000002091523FF80, 8 bytes long.
Data: < ‰ > 00 00 89 15 09 02 00 00
{3833963} normal block at 0x000002091523F990, 8 bytes long.
Data: < ‰ > 80 89 07 17 09 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002091523D080, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000020915235190, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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Data: <¸¨$ > B8 A8 24 15 09 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020915249B20, 16 bytes long.
Data: < ¨$ > 90 A8 24 15 09 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020915243750, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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Data: <h¨$ > 68 A8 24 15 09 02 00 00 00 00 00 00 00 00 00 00
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Data: < ¨$ > 18 A8 24 15 09 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000209152496C0, 16 bytes long.
Data: <ð§$ > F0 A7 24 15 09 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020915245580, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002091524A520, 16 bytes long.
Data: < é" > 88 E9 22 15 09 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020915244050, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002091524A480, 16 bytes long.
Data: <`é" > 60 E9 22 15 09 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002091524A430, 16 bytes long.
Data: <8é" > 38 E9 22 15 09 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002091524A4D0, 16 bytes long.
Data: < é" > 10 E9 22 15 09 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002091524A390, 16 bytes long.
Data: <èè" > E8 E8 22 15 09 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002091524A160, 16 bytes long.
Data: <Àè" > C0 E8 22 15 09 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000209152495D0, 16 bytes long.
Data: < è" > 98 E8 22 15 09 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020915243B10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000020915249DF0, 16 bytes long.
Data: <pè" > 70 E8 22 15 09 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002091522E870, 320 bytes long.
Data: <ð $ ;$ > F0 9D 24 15 09 02 00 00 10 3B 24 15 09 02 00 00
{277} normal block at 0x000002091524A340, 16 bytes long.
Data: <Ч$ > D0 A7 24 15 09 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002091524A2F0, 16 bytes long.
Data: <¨§$ > A8 A7 24 15 09 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020915243F30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002091524A2A0, 16 bytes long.
Data: < §$ > 80 A7 24 15 09 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020915244230, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000020915249800, 16 bytes long.
Data: <Ȧ$ > C8 A6 24 15 09 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000209152497B0, 16 bytes long.
Data: < ¦$ > A0 A6 24 15 09 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020915249670, 16 bytes long.
Data: <x¦$ > 78 A6 24 15 09 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020915249620, 16 bytes long.
Data: <P¦$ > 50 A6 24 15 09 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020915249DA0, 16 bytes long.
Data: <(¦$ > 28 A6 24 15 09 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020915249FD0, 16 bytes long.
Data: < ¦$ > 00 A6 24 15 09 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020915249BC0, 16 bytes long.
Data: <àR$ > E0 52 24 15 09 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000209152452E0, 40 bytes long.
Data: <À›$ Þ > C0 9B 24 15 09 02 00 00 10 DE 01 17 09 02 00 00
{263} normal block at 0x00000209152498A0, 16 bytes long.
Data: <à¥$ > E0 A5 24 15 09 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020915249CB0, 16 bytes long.
Data: <¸¥$ > B8 A5 24 15 09 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020915243FF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002091524A250, 16 bytes long.
Data: < ¥$ > 90 A5 24 15 09 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002091524A590, 992 bytes long.
Data: <P¢$ ð?$ > 50 A2 24 15 09 02 00 00 F0 3F 24 15 09 02 00 00
{95} normal block at 0x0000020915244350, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002091523F940, 16 bytes long.
Data: <°W$ > B0 57 24 15 09 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000209152457B0, 40 bytes long.
Data: <@ù# PC$ > 40 F9 23 15 09 02 00 00 50 43 24 15 09 02 00 00
{72} normal block at 0x000002091523FBC0, 16 bytes long.
Data: < êþ¹ö > 80 EA FE B9 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000020915240430, 16 bytes long.
Data: <@éþ¹ö > 40 E9 FE B9 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000209152401B0, 16 bytes long.
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{69} normal block at 0x0000020915240110, 16 bytes long.
Data: <ØWû¹ö > D8 57 FB B9 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002091523FB70, 16 bytes long.
Data: <P û¹ö > 50 04 FB B9 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000209152403E0, 16 bytes long.
Data: <0 û¹ö > 30 04 FB B9 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002091523FA80, 16 bytes long.
Data: <à û¹ö > E0 02 FB B9 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002091523FA30, 16 bytes long.
Data: < û¹ö > 10 04 FB B9 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002091523FD50, 16 bytes long.
Data: <p û¹ö > 70 04 FB B9 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020915240390, 16 bytes long.
Data: < Àù¹ö > 18 C0 F9 B9 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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