Task 38644680
| Name | shp2_A20_A10_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9366_8 |
| Workunit | 31589694 |
| Created | 9 May 2026, 5:51:26 UTC |
| Sent | 9 May 2026, 5:51:28 UTC |
| Report deadline | 14 May 2026, 5:51:28 UTC |
| Received | 9 May 2026, 7:03:24 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 579678 |
| Run time | 1 hours 0 min 28 sec |
| CPU time | 1 hours 0 min 28 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,329.60 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 737.06 MB |
| Peak swap size | 7.04 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>
00:59:00 (8444): wrapper (7.9.26016): starting
00:59:00 (8444): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
00:59:14 (8444): Library/usr/bin/tar.exe exited; CPU time 0.062500
00:59:14 (8444): 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\8\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\8\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\8\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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\8\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\8\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
02:01:33 (8444): C:/Windows/system32/cmd.exe exited; CPU time 3628.109375
02:01:33 (8444): app exit status: 0x16
02:01:33 (8444): 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: 58566979 bytes.
Dumping objects ->
{3835318} normal block at 0x000001F1C2B652D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835307} normal block at 0x000001F1C2B65260, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835296} normal block at 0x000001F1C2B64EE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835285} normal block at 0x000001F1C2B64E70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835274} normal block at 0x000001F1C2B65180, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835243} normal block at 0x000001F1C47C40A0, 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) : {3835230} normal block at 0x000001F1C2B5DF20, 8 bytes long.
Data: < ¬Âñ > 00 00 AC C2 F1 01 00 00
{3833951} normal block at 0x000001F1C2B5DAC0, 8 bytes long.
Data: < Ø´Âñ > A0 D8 B4 C2 F1 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001F1C2B512D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F1C2B528C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001F1C2B66260, 16 bytes long.
Data: < l¶Âñ > 88 6C B6 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F1C2B668A0, 16 bytes long.
Data: <`l¶Âñ > 60 6C B6 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F1C2B60070, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001F1C2B66710, 16 bytes long.
Data: <8l¶Âñ > 38 6C B6 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F1C2B66530, 16 bytes long.
Data: < l¶Âñ > 10 6C B6 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F1C2B65D60, 16 bytes long.
Data: <èk¶Âñ > E8 6B B6 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F1C2B66670, 16 bytes long.
Data: <Àk¶Âñ > C0 6B B6 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F1C2B65110, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001F1C2B66350, 16 bytes long.
Data: <Ø µÂñ > D8 08 B5 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F1C2B5FFB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001F1C2B65B30, 16 bytes long.
Data: <° µÂñ > B0 08 B5 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F1C2B66850, 16 bytes long.
Data: < µÂñ > 88 08 B5 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F1C2B663A0, 16 bytes long.
Data: <` µÂñ > 60 08 B5 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F1C2B66440, 16 bytes long.
Data: <8 µÂñ > 38 08 B5 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F1C2B666C0, 16 bytes long.
Data: < µÂñ > 10 08 B5 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F1C2B662B0, 16 bytes long.
Data: <è µÂñ > E8 07 B5 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F1C2B5F6B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001F1C2B66210, 16 bytes long.
Data: <À µÂñ > C0 07 B5 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F1C2B507C0, 320 bytes long.
Data: < b¶Âñ °öµÂñ > 10 62 B6 C2 F1 01 00 00 B0 F6 B5 C2 F1 01 00 00
{271} normal block at 0x000001F1C2B65EA0, 16 bytes long.
Data: < k¶Âñ > A0 6B B6 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F1C2B66300, 16 bytes long.
Data: <xk¶Âñ > 78 6B B6 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F1C2B60430, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001F1C2B66620, 16 bytes long.
Data: <Pk¶Âñ > 50 6B B6 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F1C2B5F650, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001F1C2B66800, 16 bytes long.
Data: < j¶Âñ > 98 6A B6 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F1C2B65F40, 16 bytes long.
Data: <pj¶Âñ > 70 6A B6 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F1C2B668F0, 16 bytes long.
Data: <Hj¶Âñ > 48 6A B6 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F1C2B66170, 16 bytes long.
Data: < j¶Âñ > 20 6A B6 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F1C2B667B0, 16 bytes long.
Data: <øi¶Âñ > F8 69 B6 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F1C2B664E0, 16 bytes long.
Data: <Ði¶Âñ > D0 69 B6 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F1C2B66490, 16 bytes long.
Data: <ÀO¶Âñ > C0 4F B6 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F1C2B64FC0, 40 bytes long.
Data: < d¶Âñ  @|Äñ > 90 64 B6 C2 F1 01 00 00 A0 40 7C C4 F1 01 00 00
{257} normal block at 0x000001F1C2B665D0, 16 bytes long.
Data: <°i¶Âñ > B0 69 B6 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F1C2B66120, 16 bytes long.
Data: < i¶Âñ > 88 69 B6 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001F1C2B5FEF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001F1C2B663F0, 16 bytes long.
Data: <`i¶Âñ > 60 69 B6 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001F1C2B66960, 992 bytes long.
Data: <ðc¶Âñ ðþµÂñ > F0 63 B6 C2 F1 01 00 00 F0 FE B5 C2 F1 01 00 00
{89} normal block at 0x000001F1C2B600D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001F1C2B5DA20, 16 bytes long.
Data: < Ç´Âñ > A0 C7 B4 C2 F1 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001F1C2B4C7A0, 40 bytes long.
Data: < ÚµÂñ Ð ¶Âñ > 20 DA B5 C2 F1 01 00 00 D0 00 B6 C2 F1 01 00 00
{66} normal block at 0x000001F1C2B5D6B0, 16 bytes long.
Data: < êKBö > 80 EA 4B 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F1C2B5D840, 16 bytes long.
Data: <@éKBö > 40 E9 4B 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F1C2B5DE80, 16 bytes long.
Data: <øWHBö > F8 57 48 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F1C2B5DBB0, 16 bytes long.
Data: <ØWHBö > D8 57 48 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F1C2B5E150, 16 bytes long.
Data: <P HBö > 50 04 48 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F1C2B5DDE0, 16 bytes long.
Data: <0 HBö > 30 04 48 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F1C2B5E1A0, 16 bytes long.
Data: <à HBö > E0 02 48 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F1C2B5DED0, 16 bytes long.
Data: < HBö > 10 04 48 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F1C2B5DD40, 16 bytes long.
Data: <p HBö > 70 04 48 42 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001F1C2B5D7F0, 16 bytes long.
Data: < ÀFBö > 18 C0 46 42 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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