Task 38643100
| Name | shp2_A20_A18_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2043_0 |
| Workunit | 31589717 |
| Created | 7 May 2026, 10:45:00 UTC |
| Sent | 7 May 2026, 10:45:05 UTC |
| Report deadline | 12 May 2026, 10:45:05 UTC |
| Received | 7 May 2026, 11:17:19 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651274 |
| Run time | 26 min 7 sec |
| CPU time | 24 min 22 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,506.23 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 741.67 MB |
| Peak swap size | 7.04 GB |
| Peak disk usage | 3.59 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>
05:51:08 (44332): wrapper (7.9.26016): starting
05:51:08 (44332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A18_0.pdb
QB_A20_A18_0.xml
QB_A20_A18.inpcrd
QB_A20_A18_input.yaml
QB_A20_A18.pdb
QB_A20_A18.prmtop
QB_A20_A18_sys.xml
run.bat
run.sh
05:51:10 (44332): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:51:10 (44332): 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\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 'C:\ProgramData\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 "C:\ProgramData\BOINC\slots\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\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\6\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\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
06:16:07 (44332): C:/Windows/system32/cmd.exe exited; CPU time 1462.046875
06:16:07 (44332): app exit status: 0x16
06:16:07 (44332): 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: 38279031 bytes.
Dumping objects ->
{3835193} normal block at 0x000001A8861B9B60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835182} normal block at 0x000001A886193BD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835171} normal block at 0x000001A886193930, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835160} normal block at 0x000001A886193E00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835149} normal block at 0x000001A886193B60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835118} normal block at 0x000001A887E84680, 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) : {3835105} normal block at 0x000001A886190070, 8 bytes long.
Data: < \†¨ > 00 00 5C 86 A8 01 00 00
{3833955} normal block at 0x000001A88618F940, 8 bytes long.
Data: <à; > E0 3B EE 87 A8 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001A886186860, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A886187AB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001A886195610, 16 bytes long.
Data: <èH †¨ > E8 48 19 86 A8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A8861957A0, 16 bytes long.
Data: <ÀH †¨ > C0 48 19 86 A8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A8861913C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001A886194BC0, 16 bytes long.
Data: < H †¨ > 98 48 19 86 A8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A886195840, 16 bytes long.
Data: <pH †¨ > 70 48 19 86 A8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A8861954D0, 16 bytes long.
Data: <HH †¨ > 48 48 19 86 A8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A886194DA0, 16 bytes long.
Data: < H †¨ > 20 48 19 86 A8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A886193E70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001A886194B70, 16 bytes long.
Data: <¨  †¨ > A8 A0 18 86 A8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A886190E80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001A886194E90, 16 bytes long.
Data: <   †¨ > 80 A0 18 86 A8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A8861952F0, 16 bytes long.
Data: <X  †¨ > 58 A0 18 86 A8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A886194E40, 16 bytes long.
Data: <0  †¨ > 30 A0 18 86 A8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A886194A30, 16 bytes long.
Data: <   †¨ > 08 A0 18 86 A8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A8861953E0, 16 bytes long.
Data: <àŸ †¨ > E0 9F 18 86 A8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A886195980, 16 bytes long.
Data: <¸Ÿ †¨ > B8 9F 18 86 A8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A886191060, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001A886194AD0, 16 bytes long.
Data: < Ÿ †¨ > 90 9F 18 86 A8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A886189F90, 320 bytes long.
Data: <ÐJ †¨ ` †¨ > D0 4A 19 86 A8 01 00 00 60 10 19 86 A8 01 00 00
{273} normal block at 0x000001A886194EE0, 16 bytes long.
Data: < H †¨ > 00 48 19 86 A8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A886194D50, 16 bytes long.
Data: <ØG †¨ > D8 47 19 86 A8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A886190BE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001A886194A80, 16 bytes long.
Data: <°G †¨ > B0 47 19 86 A8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A886190B80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001A886194B20, 16 bytes long.
Data: <øF †¨ > F8 46 19 86 A8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A886194DF0, 16 bytes long.
Data: <ÐF †¨ > D0 46 19 86 A8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A886194D00, 16 bytes long.
Data: <¨F †¨ > A8 46 19 86 A8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A886195200, 16 bytes long.
Data: < F †¨ > 80 46 19 86 A8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A886190020, 16 bytes long.
Data: <XF †¨ > 58 46 19 86 A8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A88618FFD0, 16 bytes long.
Data: <0F †¨ > 30 46 19 86 A8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A88618FE90, 16 bytes long.
Data: <P8 †¨ > 50 38 19 86 A8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A886193850, 40 bytes long.
Data: < þ †¨ F臨 > 90 FE 18 86 A8 01 00 00 80 46 E8 87 A8 01 00 00
{259} normal block at 0x000001A88618FB70, 16 bytes long.
Data: < F †¨ > 10 46 19 86 A8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001A88618F8F0, 16 bytes long.
Data: <èE †¨ > E8 45 19 86 A8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001A886191360, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001A88618F8A0, 16 bytes long.
Data: <ÀE †¨ > C0 45 19 86 A8 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001A8861945C0, 992 bytes long.
Data: < ø †¨ ` †¨ > A0 F8 18 86 A8 01 00 00 60 13 19 86 A8 01 00 00
{91} normal block at 0x000001A886191300, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001A886190660, 16 bytes long.
Data: < ÷ †¨ > A0 F7 17 86 A8 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001A88617F7A0, 40 bytes long.
Data: <` †¨ †¨ > 60 06 19 86 A8 01 00 00 00 13 19 86 A8 01 00 00
{68} normal block at 0x000001A8861901B0, 16 bytes long.
Data: < êzáö > 80 EA 7A E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A886190480, 16 bytes long.
Data: <@ézáö > 40 E9 7A E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A8861903E0, 16 bytes long.
Data: <øWwáö > F8 57 77 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A8861905C0, 16 bytes long.
Data: <ØWwáö > D8 57 77 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A886190430, 16 bytes long.
Data: <P wáö > 50 04 77 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A8861900C0, 16 bytes long.
Data: <0 wáö > 30 04 77 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A88618F9E0, 16 bytes long.
Data: <à wáö > E0 02 77 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A886190250, 16 bytes long.
Data: < wáö > 10 04 77 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001A88618FCB0, 16 bytes long.
Data: <p wáö > 70 04 77 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001A886190340, 16 bytes long.
Data: < Àuáö > 18 C0 75 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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