Task 38643904
| Name | shp2_A17_A19_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6793_6 |
| Workunit | 31589674 |
| Created | 7 May 2026, 22:33:22 UTC |
| Sent | 7 May 2026, 22:33:28 UTC |
| Report deadline | 12 May 2026, 22:33:28 UTC |
| Received | 7 May 2026, 23:07:20 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651274 |
| Run time | 27 min 7 sec |
| CPU time | 24 min 44 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 | 738.42 MB |
| Peak swap size | 7.04 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>
17:39:49 (52896): wrapper (7.9.26016): starting
17:39:49 (52896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A19_0.pdb
QB_A17_A19_0.xml
QB_A17_A19.inpcrd
QB_A17_A19_input.yaml
QB_A17_A19.pdb
QB_A17_A19.prmtop
QB_A17_A19_sys.xml
run.bat
run.sh
17:39:51 (52896): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:39:51 (52896): 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\9\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\9\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\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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\9\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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
18:05:48 (52896): C:/Windows/system32/cmd.exe exited; CPU time 1484.265625
18:05:48 (52896): app exit status: 0x16
18:05:48 (52896): 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: 45889061 bytes.
Dumping objects ->
{3835193} normal block at 0x000002311FEB8E00, 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 0x000002311FE93B20, 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 0x000002311FE93AB0, 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 0x000002311FE93960, 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 0x000002311FE93B90, 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 0x0000023121B63650, 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 0x000002311FE8F8B0, 8 bytes long.
Data: < 1 1 > 00 00 31 20 31 02 00 00
{3833955} normal block at 0x000002311FE8FF90, 8 bytes long.
Data: <0;¼!1 > 30 3B BC 21 31 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002311FE861E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002311FE87440, 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 0x000002311FE94C20, 16 bytes long.
Data: <¨Hé 1 > A8 48 E9 1F 31 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002311FE95760, 16 bytes long.
Data: < Hé 1 > 80 48 E9 1F 31 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002311FE90BA0, 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 0x000002311FE95530, 16 bytes long.
Data: <XHé 1 > 58 48 E9 1F 31 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002311FE94E50, 16 bytes long.
Data: <0Hé 1 > 30 48 E9 1F 31 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002311FE95350, 16 bytes long.
Data: < Hé 1 > 08 48 E9 1F 31 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002311FE949F0, 16 bytes long.
Data: <àGé 1 > E0 47 E9 1F 31 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002311FE93C70, 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 0x000002311FE94F90, 16 bytes long.
Data: <h è 1 > 68 A0 E8 1F 31 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002311FE90F00, 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 0x000002311FE95710, 16 bytes long.
Data: <@ è 1 > 40 A0 E8 1F 31 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002311FE94E00, 16 bytes long.
Data: <  è 1 > 18 A0 E8 1F 31 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002311FE951C0, 16 bytes long.
Data: <ðŸè 1 > F0 9F E8 1F 31 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002311FE95940, 16 bytes long.
Data: <ÈŸè 1 > C8 9F E8 1F 31 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002311FE95850, 16 bytes long.
Data: < Ÿè 1 > A0 9F E8 1F 31 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002311FE956C0, 16 bytes long.
Data: <xŸè 1 > 78 9F E8 1F 31 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002311FE90B40, 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 0x000002311FE95490, 16 bytes long.
Data: <PŸè 1 > 50 9F E8 1F 31 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002311FE89F50, 320 bytes long.
Data: < Té 1 @ é 1 > 90 54 E9 1F 31 02 00 00 40 0B E9 1F 31 02 00 00
{273} normal block at 0x000002311FE94EF0, 16 bytes long.
Data: <ÀGé 1 > C0 47 E9 1F 31 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002311FE958A0, 16 bytes long.
Data: < Gé 1 > 98 47 E9 1F 31 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002311FE90C60, 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 0x000002311FE958F0, 16 bytes long.
Data: <pGé 1 > 70 47 E9 1F 31 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002311FE90FC0, 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 0x000002311FE95170, 16 bytes long.
Data: <¸Fé 1 > B8 46 E9 1F 31 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002311FE94EA0, 16 bytes long.
Data: < Fé 1 > 90 46 E9 1F 31 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002311FE95670, 16 bytes long.
Data: <hFé 1 > 68 46 E9 1F 31 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002311FE95440, 16 bytes long.
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{264} normal block at 0x000002311FE902B0, 16 bytes long.
Data: < Fé 1 > 18 46 E9 1F 31 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002311FE8FC20, 16 bytes long.
Data: <ðEé 1 > F0 45 E9 1F 31 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002311FE8FEA0, 16 bytes long.
Data: < 8é 1 > 80 38 E9 1F 31 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002311FE93880, 40 bytes long.
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{259} normal block at 0x000002311FE90210, 16 bytes long.
Data: <ÐEé 1 > D0 45 E9 1F 31 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002311FE8F770, 16 bytes long.
Data: <¨Eé 1 > A8 45 E9 1F 31 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002311FE907E0, 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 0x000002311FE8F900, 16 bytes long.
Data: < Eé 1 > 80 45 E9 1F 31 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002311FE94580, 992 bytes long.
Data: < ùè 1 à é 1 > 00 F9 E8 1F 31 02 00 00 E0 07 E9 1F 31 02 00 00
{91} normal block at 0x000002311FE90840, 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 0x000002311FE8FB80, 16 bytes long.
Data: <Ð÷ç 1 > D0 F7 E7 1F 31 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000002311FE7F7D0, 40 bytes long.
Data: < ûè 1 @ é 1 > 80 FB E8 1F 31 02 00 00 40 08 E9 1F 31 02 00 00
{68} normal block at 0x000002311FE90030, 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 0x000002311FE8F9A0, 16 bytes long.
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{66} normal block at 0x000002311FE8FF40, 16 bytes long.
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{65} normal block at 0x000002311FE90670, 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 0x000002311FE90080, 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 0x000002311FE904E0, 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 0x000002311FE8F950, 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 0x000002311FE8F810, 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 0x000002311FE8FDB0, 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 0x000002311FE8FCC0, 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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