Task 38643984
| Name | shp2_A20_A15_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7799_7 |
| Workunit | 31589709 |
| Created | 8 May 2026, 0:33:13 UTC |
| Sent | 8 May 2026, 0:33:20 UTC |
| Report deadline | 13 May 2026, 0:33:20 UTC |
| Received | 8 May 2026, 3:28:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 640529 |
| Run time | 2 hours 53 min 40 sec |
| CPU time | 2 hours 53 min 40 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,961.61 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 983.64 MB |
| Peak swap size | 5.85 GB |
| Peak disk usage | 3.09 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>
17:34:25 (12408): wrapper (7.9.26016): starting
17:34:25 (12408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A15_0.pdb
QB_A20_A15_0.xml
QB_A20_A15.inpcrd
QB_A20_A15_input.yaml
QB_A20_A15.pdb
QB_A20_A15.prmtop
QB_A20_A15_sys.xml
run.bat
run.sh
17:34:27 (12408): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:34:27 (12408): 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 'D:\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 'D:\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 "D:\BOINC\slots\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
20:26:01 (12408): C:/Windows/system32/cmd.exe exited; CPU time 10420.515625
20:26:01 (12408): app exit status: 0x16
20:26:01 (12408): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 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: 109916001 bytes.
Dumping objects ->
{3835202} normal block at 0x000002C32E1BA640, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835191} normal block at 0x000002C32FFAA9C0, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835180} normal block at 0x000002C32FFAB020, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835169} normal block at 0x000002C32FFAAB40, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835158} normal block at 0x000002C32FFAA960, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835127} normal block at 0x000002C32E1BACD0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3835114} normal block at 0x000002C32E1ADEA0, 8 bytes long.
Data: < .Ã > 00 00 14 2E C3 02 00 00
{3833959} normal block at 0x000002C32E1ADE00, 8 bytes long.
Data: <Ð .Ã > D0 20 1A 2E C3 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002C32E1A5DA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002C32E1A6FF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000002C32E1BB670, 16 bytes long.
Data: <hà .à > 68 C3 1B 2E C3 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002C32E1BB5D0, 16 bytes long.
Data: <@Ã .Ã > 40 C3 1B 2E C3 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002C32E1B4A10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000002C32E1BBE90, 16 bytes long.
Data: < Ã .Ã > 18 C3 1B 2E C3 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002C32E1BBE40, 16 bytes long.
Data: <ð .à > F0 C2 1B 2E C3 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002C32E1BBDF0, 16 bytes long.
Data: <ÈÂ .Ã > C8 C2 1B 2E C3 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002C32E1BBD50, 16 bytes long.
Data: < Â .Ã > A0 C2 1B 2E C3 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002C32E1BA870, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000002C32E1BB580, 16 bytes long.
Data: <8 .Ã > 38 17 1A 2E C3 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002C32E1B4230, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000002C32E1BB940, 16 bytes long.
Data: < .Ã > 10 17 1A 2E C3 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002C32E1BB490, 16 bytes long.
Data: <è .Ã > E8 16 1A 2E C3 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002C32E1BB300, 16 bytes long.
Data: <À .Ã > C0 16 1A 2E C3 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002C32E1BBB70, 16 bytes long.
Data: < .Ã > 98 16 1A 2E C3 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002C32E1BB210, 16 bytes long.
Data: <p .Ã > 70 16 1A 2E C3 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002C32E1BB710, 16 bytes long.
Data: <H .Ã > 48 16 1A 2E C3 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002C32E1B4350, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000002C32E1BBAD0, 16 bytes long.
Data: < .Ã > 20 16 1A 2E C3 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002C32E1A1620, 320 bytes long.
Data: <к .à PC .à > D0 BA 1B 2E C3 02 00 00 50 43 1B 2E C3 02 00 00
{275} normal block at 0x000002C32E1BB4E0, 16 bytes long.
Data: < Â .Ã > 80 C2 1B 2E C3 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002C32E1BB1C0, 16 bytes long.
Data: <XÂ .Ã > 58 C2 1B 2E C3 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002C32E1B4710, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000002C32E1BB620, 16 bytes long.
Data: <0Â .Ã > 30 C2 1B 2E C3 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002C32E1B4650, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000002C32E1BB120, 16 bytes long.
Data: <xÁ .Ã > 78 C1 1B 2E C3 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002C32E1BB350, 16 bytes long.
Data: <PÁ .Ã > 50 C1 1B 2E C3 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002C32E1BBD00, 16 bytes long.
Data: <(Á .Ã > 28 C1 1B 2E C3 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002C32E1BBC10, 16 bytes long.
Data: < Á .Ã > 00 C1 1B 2E C3 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002C32E1BBBC0, 16 bytes long.
Data: <ØÀ .Ã > D8 C0 1B 2E C3 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002C32E1BB3A0, 16 bytes long.
Data: <°À .Ã > B0 C0 1B 2E C3 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002C32E1BB080, 16 bytes long.
Data: <@­ .Ã > 40 AD 1B 2E C3 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002C32E1BAD40, 40 bytes long.
Data: < ° .à Ь .à > 80 B0 1B 2E C3 02 00 00 D0 AC 1B 2E C3 02 00 00
{261} normal block at 0x000002C32E1BB530, 16 bytes long.
Data: < À .Ã > 90 C0 1B 2E C3 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002C32E1BBC60, 16 bytes long.
Data: <hÀ .Ã > 68 C0 1B 2E C3 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002C32E1B3D50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002C32E1BB850, 16 bytes long.
Data: <@À .Ã > 40 C0 1B 2E C3 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002C32E1BC040, 992 bytes long.
Data: <P¸ .Ã P= .Ã > 50 B8 1B 2E C3 02 00 00 50 3D 1B 2E C3 02 00 00
{93} normal block at 0x000002C32E1B4170, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000002C32E1ADC70, 16 bytes long.
Data: < Û .Ã > 90 DB 1A 2E C3 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002C32E1ADB90, 40 bytes long.
Data: <pÜ .Ã pA .Ã > 70 DC 1A 2E C3 02 00 00 70 41 1B 2E C3 02 00 00
{70} normal block at 0x000002C32E1AE8F0, 16 bytes long.
Data: < êôŠ÷ > 80 EA F4 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002C32E1AE850, 16 bytes long.
Data: <@éôŠ÷ > 40 E9 F4 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002C32E1ADF90, 16 bytes long.
Data: <øWñŠ÷ > F8 57 F1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002C32E1AE7B0, 16 bytes long.
Data: <ØWñŠ÷ > D8 57 F1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002C32E1AEA30, 16 bytes long.
Data: <P ñŠ÷ > 50 04 F1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002C32E1AEBC0, 16 bytes long.
Data: <0 ñŠ÷ > 30 04 F1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002C32E1AEAD0, 16 bytes long.
Data: <à ñŠ÷ > E0 02 F1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002C32E1AE990, 16 bytes long.
Data: < ñŠ÷ > 10 04 F1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002C32E1ADEF0, 16 bytes long.
Data: <p ñŠ÷ > 70 04 F1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002C32E1ADFE0, 16 bytes long.
Data: < ÀïŠ÷ > 18 C0 EF 8A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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