Task 38643314
| Name | shp2_A05_A25_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4485_1 |
| Workunit | 31589612 |
| Created | 7 May 2026, 12:16:20 UTC |
| Sent | 7 May 2026, 12:16:27 UTC |
| Report deadline | 12 May 2026, 12:16:27 UTC |
| Received | 7 May 2026, 17:04:44 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 622998 |
| Run time | 4 hours 19 min 23 sec |
| CPU time | 4 hours 19 min 23 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,310.88 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 890.91 MB |
| Peak swap size | 5.63 GB |
| Peak disk usage | 3.54 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>
07:47:39 (14244): wrapper (7.9.26016): starting
07:47:40 (14244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A25_0.pdb
QB_A05_A25_0.xml
QB_A05_A25.inpcrd
QB_A05_A25_input.yaml
QB_A05_A25.pdb
QB_A05_A25.prmtop
QB_A05_A25_sys.xml
run.bat
run.sh
07:47:42 (14244): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:47:42 (14244): 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
12:02:52 (14244): C:/Windows/system32/cmd.exe exited; CPU time 15563.750000
12:02:52 (14244): app exit status: 0x16
12:02:52 (14244): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 bytes in 8 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: 194284080 bytes.
Dumping objects ->
{3835226} normal block at 0x0000018B16BFDCE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835215} normal block at 0x0000018B16BFDC70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835204} normal block at 0x0000018B16BFD570, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835193} normal block at 0x0000018B16BFDF10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835182} normal block at 0x0000018B16BFDF80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835151} normal block at 0x0000018B1A20ABE0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835140} normal block at 0x0000018B1A21C400, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835137} normal block at 0x0000018B16BF7410, 8 bytes long.
Data: < ‹ > 00 00 0D 17 8B 01 00 00
{3834541} normal block at 0x0000018B1A21C4A0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x0000018B16BF70F0, 8 bytes long.
Data: <À§Ã ‹ > C0 A7 C3 16 8B 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000018B16BEC990, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000018B16BE6100, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000018B16BF7690, 16 bytes long.
Data: <ø¯¿ ‹ > F8 AF BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000018B16BF7910, 16 bytes long.
Data: <Я¿ ‹ > D0 AF BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000018B16BF5980, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000018B16BF7050, 16 bytes long.
Data: <¨¯¿ ‹ > A8 AF BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000018B16BF6E70, 16 bytes long.
Data: < ¯¿ ‹ > 80 AF BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000018B16BF7960, 16 bytes long.
Data: <X¯¿ ‹ > 58 AF BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000018B16BF7370, 16 bytes long.
Data: <0¯¿ ‹ > 30 AF BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018B16BF4150, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000018B16BF6DD0, 16 bytes long.
Data: <ب¿ ‹ > D8 A8 BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000018B16BF4F00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000018B16BF7D20, 16 bytes long.
Data: <°¨¿ ‹ > B0 A8 BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000018B16BF7C80, 16 bytes long.
Data: < ¨¿ ‹ > 88 A8 BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018B16BF7B90, 16 bytes long.
Data: <`¨¿ ‹ > 60 A8 BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018B16BF7230, 16 bytes long.
Data: <8¨¿ ‹ > 38 A8 BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000018B16BF7000, 16 bytes long.
Data: < ¨¿ ‹ > 10 A8 BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000018B16BF7A00, 16 bytes long.
Data: <觿 ‹ > E8 A7 BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000018B16BF5A40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000018B16BF78C0, 16 bytes long.
Data: <À§¿ ‹ > C0 A7 BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000018B16BFA7C0, 320 bytes long.
Data: <Àx¿ ‹ @Z¿ ‹ > C0 78 BF 16 8B 01 00 00 40 5A BF 16 8B 01 00 00
{274} normal block at 0x0000018B16BF7640, 16 bytes long.
Data: < ¯¿ ‹ > 10 AF BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000018B16BF75A0, 16 bytes long.
Data: <访 ‹ > E8 AE BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000018B16BF5260, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000018B16BF7B40, 16 bytes long.
Data: <À®¿ ‹ > C0 AE BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000018B16BF5920, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000018B16BF72D0, 16 bytes long.
Data: < ®¿ ‹ > 08 AE BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000018B16BF75F0, 16 bytes long.
Data: <à­¿ ‹ > E0 AD BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000018B16BF7AF0, 16 bytes long.
Data: <¸­¿ ‹ > B8 AD BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018B16BF7C30, 16 bytes long.
Data: < ­¿ ‹ > 90 AD BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000018B16BF77D0, 16 bytes long.
Data: <h­¿ ‹ > 68 AD BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000018B16BF7280, 16 bytes long.
Data: <@­¿ ‹ > 40 AD BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000018B16BF7190, 16 bytes long.
Data: < <¿ ‹ > 80 3C BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000018B16BF3C80, 40 bytes long.
Data: < q¿ ‹ à« ‹ > 90 71 BF 16 8B 01 00 00 E0 AB 20 1A 8B 01 00 00
{260} normal block at 0x0000018B16BF7320, 16 bytes long.
Data: < ­¿ ‹ > 20 AD BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000018B16BF7500, 16 bytes long.
Data: <ø¬¿ ‹ > F8 AC BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000018B16BF50E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000018B16BF7460, 16 bytes long.
Data: <Ь¿ ‹ > D0 AC BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000018B16BFACD0, 992 bytes long.
Data: <`t¿ ‹ àP¿ ‹ > 60 74 BF 16 8B 01 00 00 E0 50 BF 16 8B 01 00 00
{92} normal block at 0x0000018B16BF5800, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000018B16BF6F60, 16 bytes long.
Data: <°>¿ ‹ > B0 3E BF 16 8B 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000018B16BF3EB0, 40 bytes long.
Data: <`o¿ ‹ X¿ ‹ > 60 6F BF 16 8B 01 00 00 00 58 BF 16 8B 01 00 00
{69} normal block at 0x0000018B16BED9F0, 16 bytes long.
Data: < êáå÷ > 80 EA E1 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000018B16BED950, 16 bytes long.
Data: <@éáå÷ > 40 E9 E1 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000018B16BED900, 16 bytes long.
Data: <øWÞå÷ > F8 57 DE E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000018B16BED860, 16 bytes long.
Data: <ØWÞå÷ > D8 57 DE E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000018B16BED770, 16 bytes long.
Data: <P Þå÷ > 50 04 DE E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000018B16BED720, 16 bytes long.
Data: <0 Þå÷ > 30 04 DE E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000018B16BED6D0, 16 bytes long.
Data: <à Þå÷ > E0 02 DE E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000018B16BED5E0, 16 bytes long.
Data: < Þå÷ > 10 04 DE E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000018B16BED4F0, 16 bytes long.
Data: <p Þå÷ > 70 04 DE E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000018B16BED590, 16 bytes long.
Data: < ÀÜå÷ > 18 C0 DC E5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra