Task 38643850
| Name | shp2_A03_A13_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8727_4 |
| Workunit | 31589600 |
| Created | 7 May 2026, 21:15:54 UTC |
| Sent | 7 May 2026, 21:15:57 UTC |
| Report deadline | 12 May 2026, 21:15:57 UTC |
| Received | 7 May 2026, 23:41:53 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 602451 |
| Run time | 2 hours 24 min 22 sec |
| CPU time | 2 hours 20 min 55 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,202.88 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 775.40 MB |
| Peak swap size | 5.29 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Operativsystemet kan ikke kj�re (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
23:16:44 (12996): wrapper (7.9.26016): starting
23:16:44 (12996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
23:16:45 (12996): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:16:45 (12996): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
01:40:45 (12996): C:/Windows/system32/cmd.exe exited; CPU time 8455.921875
01:40:45 (12996): app exit status: 0x16
01:40:45 (12996): 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: 122333137 bytes.
Dumping objects ->
{3835511} normal block at 0x00000266E4A055A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835500} normal block at 0x00000266E4A054C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835489} normal block at 0x00000266E4A05450, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835478} normal block at 0x00000266E4A05290, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835467} normal block at 0x00000266E4A05530, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835436} normal block at 0x00000266E67F78F0, 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) : {3835423} normal block at 0x00000266E49FD9F0, 8 bytes long.
Data: < ìäf > 00 00 EC E4 66 02 00 00
{3833965} normal block at 0x00000266E49FD950, 8 bytes long.
Data: <pמäf > 70 D7 9E E4 66 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000266E49F12E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{297} normal block at 0x00000266E4A05930, 16 bytes long.
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{296} normal block at 0x00000266E4A00F10, 32 bytes long.
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{295} normal block at 0x00000266E4A06830, 16 bytes long.
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{294} normal block at 0x00000266E4A05C50, 16 bytes long.
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{293} normal block at 0x00000266E4A06560, 16 bytes long.
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{292} normal block at 0x00000266E4A06510, 16 bytes long.
Data: < k äf > 00 6B A0 E4 66 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000266E4A05370, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x00000266E4A05C00, 16 bytes long.
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{289} normal block at 0x00000266E4A015D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x00000266E4A06790, 16 bytes long.
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{286} normal block at 0x00000266E4A06740, 16 bytes long.
Data: <X Ÿäf > 58 07 9F E4 66 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000266E4A05CF0, 16 bytes long.
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{284} normal block at 0x00000266E4A06330, 16 bytes long.
Data: < Ÿäf > 08 07 9F E4 66 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000266E4A05ED0, 16 bytes long.
Data: <à Ÿäf > E0 06 9F E4 66 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000266E4A06470, 16 bytes long.
Data: <¸ Ÿäf > B8 06 9F E4 66 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000266E4A00F70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x00000266E4A066F0, 16 bytes long.
Data: < Ÿäf > 90 06 9F E4 66 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000266E49F0690, 320 bytes long.
Data: <ðf äf p  äf > F0 66 A0 E4 66 02 00 00 70 0F A0 E4 66 02 00 00
{278} normal block at 0x00000266E4A058E0, 16 bytes long.
Data: <àj äf > E0 6A A0 E4 66 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000266E4A06600, 16 bytes long.
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{276} normal block at 0x00000266E4A00FD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x00000266E4A05F70, 16 bytes long.
Data: < j äf > 90 6A A0 E4 66 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000266E4A018D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x00000266E4A059D0, 16 bytes long.
Data: <Øi äf > D8 69 A0 E4 66 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000266E4A061F0, 16 bytes long.
Data: <°i äf > B0 69 A0 E4 66 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000266E4A061A0, 16 bytes long.
Data: < i äf > 88 69 A0 E4 66 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000266E4A05AC0, 16 bytes long.
Data: <`i äf > 60 69 A0 E4 66 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000266E4A05F20, 16 bytes long.
Data: <8i äf > 38 69 A0 E4 66 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000266E4A062E0, 16 bytes long.
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{266} normal block at 0x00000266E4A065B0, 16 bytes long.
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{265} normal block at 0x00000266E4A05760, 40 bytes long.
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{264} normal block at 0x00000266E4A064C0, 16 bytes long.
Data: <ðh äf > F0 68 A0 E4 66 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000266E4A05E30, 16 bytes long.
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{262} normal block at 0x00000266E4A00EB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x00000266E4A06380, 16 bytes long.
Data: < h äf > A0 68 A0 E4 66 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000266E4A068A0, 992 bytes long.
Data: < c äf °  äf > 80 63 A0 E4 66 02 00 00 B0 0E A0 E4 66 02 00 00
{96} normal block at 0x00000266E4A00C70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x00000266E49FD680, 16 bytes long.
Data: <pÆžäf > 70 C6 9E E4 66 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000266E49EC670, 40 bytes long.
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{73} normal block at 0x00000266E49FD9A0, 16 bytes long.
Data: < êå«ö > 80 EA E5 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000266E49FD400, 16 bytes long.
Data: <@éå«ö > 40 E9 E5 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000266E49FDEA0, 16 bytes long.
Data: <øWâ«ö > F8 57 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000266E49FD220, 16 bytes long.
Data: <ØWâ«ö > D8 57 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000266E49FD180, 16 bytes long.
Data: <P â«ö > 50 04 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000266E49FD900, 16 bytes long.
Data: <0 â«ö > 30 04 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000266E49FDB80, 16 bytes long.
Data: <à â«ö > E0 02 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000266E49FD860, 16 bytes long.
Data: < â«ö > 10 04 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000266E49FDBD0, 16 bytes long.
Data: <p â«ö > 70 04 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000266E49FD5E0, 16 bytes long.
Data: < Àà«ö > 18 C0 E0 AB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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