Task 38644419
| Name | shp2_A18_A04_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9035_4 |
| Workunit | 31589683 |
| Created | 8 May 2026, 15:57:34 UTC |
| Sent | 8 May 2026, 15:57:38 UTC |
| Report deadline | 13 May 2026, 15:57:38 UTC |
| Received | 8 May 2026, 17:55:58 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651829 |
| Run time | 1 hours 58 min 20 sec |
| CPU time | 1 hours 58 min 33 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,864.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 939.06 MB |
| Peak swap size | 7.25 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:58:38 (30608): wrapper (7.9.26016): starting
08:58:38 (30608): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A04_0.pdb
QB_A18_A04_0.xml
QB_A18_A04.inpcrd
QB_A18_A04_input.yaml
QB_A18_A04.pdb
QB_A18_A04.prmtop
QB_A18_A04_sys.xml
run.bat
run.sh
08:58:54 (30608): Library/usr/bin/tar.exe exited; CPU time 0.093750
08:58:54 (30608): 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
10:54:10 (30608): C:/Windows/system32/cmd.exe exited; CPU time 7113.265625
10:54:10 (30608): app exit status: 0x16
10:54:10 (30608): 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: 155175477 bytes.
Dumping objects ->
{3835194} normal block at 0x000001C71A671DA0, 48 bytes long.
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{3835183} normal block at 0x000001C71A6718D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835172} normal block at 0x000001C71A671D30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835161} normal block at 0x000001C71A6717F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835150} normal block at 0x000001C71A671780, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835119} normal block at 0x000001C71A774A80, 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) : {3835106} normal block at 0x000001C718A6EFF0, 8 bytes long.
Data: < Ç > 00 00 01 19 C7 01 00 00
{3833961} normal block at 0x000001C718A6E280, 8 bytes long.
Data: < Ú¥ Ç > 10 DA A5 18 C7 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C718A620D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C718A62F00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001C718A77030, 16 bytes long.
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{295} normal block at 0x000001C718A76B80, 16 bytes long.
Data: <P}§ Ç > 50 7D A7 18 C7 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C718A72D80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001C718A778A0, 16 bytes long.
Data: <(}§ Ç > 28 7D A7 18 C7 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C718A77850, 16 bytes long.
Data: < }§ Ç > 00 7D A7 18 C7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C718A772B0, 16 bytes long.
Data: <Ø|§ Ç > D8 7C A7 18 C7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C718A777B0, 16 bytes long.
Data: <°|§ Ç > B0 7C A7 18 C7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C718A75940, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001C718A76A90, 16 bytes long.
Data: <X ¦ Ç > 58 04 A6 18 C7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C718A72900, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001C718A76C70, 16 bytes long.
Data: <0 ¦ Ç > 30 04 A6 18 C7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C718A77800, 16 bytes long.
Data: < ¦ Ç > 08 04 A6 18 C7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C718A77760, 16 bytes long.
Data: <à ¦ Ç > E0 03 A6 18 C7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C718A76C20, 16 bytes long.
Data: <¸ ¦ Ç > B8 03 A6 18 C7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C718A77670, 16 bytes long.
Data: < ¦ Ç > 90 03 A6 18 C7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C718A77710, 16 bytes long.
Data: <h ¦ Ç > 68 03 A6 18 C7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C718A72C60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001C718A773F0, 16 bytes long.
Data: <@ ¦ Ç > 40 03 A6 18 C7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C718A60340, 320 bytes long.
Data: <ðs§ Ç `,§ Ç > F0 73 A7 18 C7 01 00 00 60 2C A7 18 C7 01 00 00
{276} normal block at 0x000001C718A76BD0, 16 bytes long.
Data: < |§ Ç > 90 7C A7 18 C7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C718A76CC0, 16 bytes long.
Data: <h|§ Ç > 68 7C A7 18 C7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C718A72420, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001C718A779E0, 16 bytes long.
Data: <@|§ Ç > 40 7C A7 18 C7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C718A72960, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001C718A775D0, 16 bytes long.
Data: < {§ Ç > 88 7B A7 18 C7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C718A77170, 16 bytes long.
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{269} normal block at 0x000001C718A77300, 16 bytes long.
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{268} normal block at 0x000001C718A76F40, 16 bytes long.
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{267} normal block at 0x000001C718A77210, 16 bytes long.
Data: <èz§ Ç > E8 7A A7 18 C7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C718A77580, 16 bytes long.
Data: <Àz§ Ç > C0 7A A7 18 C7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C718A76AE0, 16 bytes long.
Data: <àT§ Ç > E0 54 A7 18 C7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C718A754E0, 40 bytes long.
Data: <àj§ Ç Jw Ç > E0 6A A7 18 C7 01 00 00 80 4A 77 1A C7 01 00 00
{262} normal block at 0x000001C718A77260, 16 bytes long.
Data: < z§ Ç > A0 7A A7 18 C7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C718A778F0, 16 bytes long.
Data: <xz§ Ç > 78 7A A7 18 C7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C718A728A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001C718A76D60, 16 bytes long.
Data: <Pz§ Ç > 50 7A A7 18 C7 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C718A77A50, 992 bytes long.
Data: <`m§ Ç  (§ Ç > 60 6D A7 18 C7 01 00 00 A0 28 A7 18 C7 01 00 00
{94} normal block at 0x000001C718A72300, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001C718A6E690, 16 bytes long.
Data: <`X§ Ç > 60 58 A7 18 C7 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001C718A75860, 40 bytes long.
Data: < æ¦ Ç #§ Ç > 90 E6 A6 18 C7 01 00 00 00 23 A7 18 C7 01 00 00
{71} normal block at 0x000001C718A6EFA0, 16 bytes long.
Data: < êÓ ÷ > 80 EA D3 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C718A6EF50, 16 bytes long.
Data: <@éÓ ÷ > 40 E9 D3 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C718A6EF00, 16 bytes long.
Data: <øWÐ ÷ > F8 57 D0 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C718A6EEB0, 16 bytes long.
Data: <ØWÐ ÷ > D8 57 D0 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C718A6EDC0, 16 bytes long.
Data: <P Ð ÷ > 50 04 D0 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C718A6E1E0, 16 bytes long.
Data: <0 Ð ÷ > 30 04 D0 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C718A6ED70, 16 bytes long.
Data: <à Ð ÷ > E0 02 D0 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C718A6ED20, 16 bytes long.
Data: < Ð ÷ > 10 04 D0 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C718A6ECD0, 16 bytes long.
Data: <p Ð ÷ > 70 04 D0 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C718A6EC80, 16 bytes long.
Data: < ÀÎ ÷ > 18 C0 CE 1B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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