Task 38643157
| Name | shp2_A26_A19_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4452_0 |
| Workunit | 31589769 |
| Created | 7 May 2026, 10:49:46 UTC |
| Sent | 7 May 2026, 10:50:32 UTC |
| Report deadline | 12 May 2026, 10:50:32 UTC |
| Received | 7 May 2026, 11:33:25 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648286 |
| Run time | 40 min 43 sec |
| CPU time | 40 min 40 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,588.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 731.43 MB |
| Peak swap size | 7.14 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Il sistema operativo non pu� eseguire (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:51:58 (9508): wrapper (7.9.26016): starting
12:51:58 (9508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A19_0.pdb
QB_A26_A19_0.xml
QB_A26_A19.inpcrd
QB_A26_A19_input.yaml
QB_A26_A19.pdb
QB_A26_A19.prmtop
QB_A26_A19_sys.xml
run.bat
run.sh
12:52:00 (9508): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:52:00 (9508): 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
13:31:22 (9508): C:/Windows/system32/cmd.exe exited; CPU time 2440.500000
13:31:22 (9508): app exit status: 0x16
13:31:22 (9508): called boinc_finish(195)
0 bytes in 0 Free Blocks.
576 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: 25914665 bytes.
Dumping objects ->
{3835259} normal block at 0x000001A00E7E7C70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835248} normal block at 0x000001A00E7E7FF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835237} normal block at 0x000001A00E7E8140, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835226} normal block at 0x000001A00E7E7DC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835215} normal block at 0x000001A00E7E7C00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835184} normal block at 0x000001A0105079A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835173} normal block at 0x000001A0105596C0, 160 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) : {3835170} normal block at 0x000001A00E7BCE80, 8 bytes long.
Data: < Á   > 00 00 C1 0E A0 01 00 00
{3834573} normal block at 0x000001A0105589A0, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833979} normal block at 0x000001A00E7BD290, 8 bytes long.
Data: < Ùz   > 00 D9 7A 0E A0 01 00 00
..\zip\boinc_zip.cpp(122) : {321} normal block at 0x000001A00E7B1940, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001A00E7AF830, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{305} normal block at 0x000001A00E7C4CB0, 16 bytes long.
Data: <Ø |   > D8 08 7C 0E A0 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001A00E7C5070, 16 bytes long.
Data: <° |   > B0 08 7C 0E A0 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001A00E7BF9B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{302} normal block at 0x000001A00E7C4DA0, 16 bytes long.
Data: < |   > 88 08 7C 0E A0 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001A00E7C5610, 16 bytes long.
Data: <` |   > 60 08 7C 0E A0 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001A00E7C55C0, 16 bytes long.
Data: <8 |   > 38 08 7C 0E A0 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001A00E7C5520, 16 bytes long.
Data: < |   > 10 08 7C 0E A0 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001A00E7C1060, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{297} normal block at 0x000001A00E7C5480, 16 bytes long.
Data: <X {   > 58 02 7B 0E A0 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A00E7BFEF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{295} normal block at 0x000001A00E7C5430, 16 bytes long.
Data: <0 {   > 30 02 7B 0E A0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A00E7C4B20, 16 bytes long.
Data: < {   > 08 02 7B 0E A0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A00E7C4AD0, 16 bytes long.
Data: <à {   > E0 01 7B 0E A0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A00E7C53E0, 16 bytes long.
Data: <¸ {   > B8 01 7B 0E A0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A00E7C5340, 16 bytes long.
Data: < {   > 90 01 7B 0E A0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A00E7C4E40, 16 bytes long.
Data: <h {   > 68 01 7B 0E A0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A00E7BF350, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{287} normal block at 0x000001A00E7C4A30, 16 bytes long.
Data: <@ {   > 40 01 7B 0E A0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A00E7B0140, 320 bytes long.
Data: <0J|   Pó{   > 30 4A 7C 0E A0 01 00 00 50 F3 7B 0E A0 01 00 00
{285} normal block at 0x000001A00E7C5020, 16 bytes long.
Data: <ð |   > F0 07 7C 0E A0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A00E7C4FD0, 16 bytes long.
Data: <È |   > C8 07 7C 0E A0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A00E7BFF50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{282} normal block at 0x000001A00E7C4A80, 16 bytes long.
Data: <  |   > A0 07 7C 0E A0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A00E7BFC50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{280} normal block at 0x000001A00E7C4EE0, 16 bytes long.
Data: <è |   > E8 06 7C 0E A0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A00E7C5390, 16 bytes long.
Data: <À |   > C0 06 7C 0E A0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A00E7C4B70, 16 bytes long.
Data: < |   > 98 06 7C 0E A0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A00E7C52F0, 16 bytes long.
Data: <p |   > 70 06 7C 0E A0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A00E7C52A0, 16 bytes long.
Data: <H |   > 48 06 7C 0E A0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A00E7C4760, 16 bytes long.
Data: < |   > 20 06 7C 0E A0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A00E7C4E90, 16 bytes long.
Data: <ð |   > F0 0F 7C 0E A0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A00E7C0FF0, 40 bytes long.
Data: < N|    yP   > 90 4E 7C 0E A0 01 00 00 A0 79 50 10 A0 01 00 00
{271} normal block at 0x000001A00E7C5570, 16 bytes long.
Data: < |   > 00 06 7C 0E A0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A00E7C4800, 16 bytes long.
Data: <Ø |   > D8 05 7C 0E A0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A00E7BF1D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{268} normal block at 0x000001A00E7C5250, 16 bytes long.
Data: <° |   > B0 05 7C 0E A0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A00E7C05B0, 992 bytes long.
Data: <PR|   Ðñ{   > 50 52 7C 0E A0 01 00 00 D0 F1 7B 0E A0 01 00 00
{103} normal block at 0x000001A00E7BF830, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{102} normal block at 0x000001A00E7BDC90, 16 bytes long.
Data: <À |   > C0 0D 7C 0E A0 01 00 00 00 00 00 00 00 00 00 00
{101} normal block at 0x000001A00E7C0DC0, 40 bytes long.
Data: < Ü{   0ø{   > 90 DC 7B 0E A0 01 00 00 30 F8 7B 0E A0 01 00 00
{80} normal block at 0x000001A00E7BD600, 16 bytes long.
Data: < ꯄö > 80 EA AF 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001A00E7BCFC0, 16 bytes long.
Data: <@鯄ö > 40 E9 AF 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001A00E7BDA60, 16 bytes long.
Data: <øW¬„ö > F8 57 AC 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001A00E7BD240, 16 bytes long.
Data: <ØW¬„ö > D8 57 AC 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001A00E7BDDD0, 16 bytes long.
Data: <P ¬„ö > 50 04 AC 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001A00E7BD510, 16 bytes long.
Data: <0 ¬„ö > 30 04 AC 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001A00E7BD740, 16 bytes long.
Data: <à ¬„ö > E0 02 AC 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001A00E7BD8D0, 16 bytes long.
Data: < ¬„ö > 10 04 AC 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001A00E7BD880, 16 bytes long.
Data: <p ¬„ö > 70 04 AC 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A00E7BD6F0, 16 bytes long.
Data: < ˻㚠> 18 C0 AA 84 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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