Task 38644934
| Name | shp2_A26_A17_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3213_5 |
| Workunit | 31589762 |
| Created | 10 May 2026, 17:44:13 UTC |
| Sent | 10 May 2026, 17:44:15 UTC |
| Report deadline | 15 May 2026, 17:44:15 UTC |
| Received | 12 May 2026, 2:49:58 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 647027 |
| Run time | 6 min 41 sec |
| CPU time | 3 min 10 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,814.20 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 735.02 MB |
| Peak swap size | 13.00 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Il sistema operativo non pu� eseguire (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:46:13 (15604): wrapper (7.9.26016): starting
04:46:13 (15604): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A17_0.pdb
QB_A26_A17_0.xml
QB_A26_A17.inpcrd
QB_A26_A17_input.yaml
QB_A26_A17.pdb
QB_A26_A17.prmtop
QB_A26_A17_sys.xml
run.bat
run.sh
04:46:15 (15604): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:46:15 (15604): 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\10\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\10\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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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\10\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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
04:49:41 (15604): C:/Windows/system32/cmd.exe exited; CPU time 190.640625
04:49:41 (15604): app exit status: 0x16
04:49:41 (15604): called boinc_finish(195)
0 bytes in 0 Free Blocks.
496 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: 2232471 bytes.
Dumping objects ->
{3835249} normal block at 0x000001F431F30FB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835238} normal block at 0x000001F431F31170, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835227} normal block at 0x000001F431F312C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835216} normal block at 0x000001F431F30990, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835205} normal block at 0x000001F431F31100, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835174} normal block at 0x000001F432022620, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835163} normal block at 0x000001F4320B1470, 120 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) : {3835160} normal block at 0x000001F4303C7920, 8 bytes long.
Data: < 60ô > 00 00 36 30 F4 01 00 00
{3834551} normal block at 0x000001F4320B16B0, 120 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x000001F4303C7AB0, 8 bytes long.
Data: <P* 2ô > 50 2A 0B 32 F4 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001F4303D2280, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F4303BD000, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001F4303D3540, 16 bytes long.
Data: <¸D=0ô > B8 44 3D 30 F4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F4303D3A90, 16 bytes long.
Data: < D=0ô > 90 44 3D 30 F4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F4303CD8E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001F4303D3E50, 16 bytes long.
Data: <hD=0ô > 68 44 3D 30 F4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F4303D3220, 16 bytes long.
Data: <@D=0ô > 40 44 3D 30 F4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F4303D36D0, 16 bytes long.
Data: < D=0ô > 18 44 3D 30 F4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F4303D3950, 16 bytes long.
Data: <ðC=0ô > F0 43 3D 30 F4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F4303CC4D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001F4303D3C20, 16 bytes long.
Data: <Ø[;0ô > D8 5B 3B 30 F4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F4303CE0C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001F4303D3310, 16 bytes long.
Data: <°[;0ô > B0 5B 3B 30 F4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F4303D3C70, 16 bytes long.
Data: < [;0ô > 88 5B 3B 30 F4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F4303D34F0, 16 bytes long.
Data: <`[;0ô > 60 5B 3B 30 F4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F4303D3680, 16 bytes long.
Data: <8[;0ô > 38 5B 3B 30 F4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F4303D31D0, 16 bytes long.
Data: < [;0ô > 10 5B 3B 30 F4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F4303D4120, 16 bytes long.
Data: <èZ;0ô > E8 5A 3B 30 F4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F4303CE000, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001F4303D32C0, 16 bytes long.
Data: <ÀZ;0ô > C0 5A 3B 30 F4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F4303B5AC0, 320 bytes long.
Data: <À2=0ô à<0ô > C0 32 3D 30 F4 01 00 00 00 E0 3C 30 F4 01 00 00
{270} normal block at 0x000001F4303D3720, 16 bytes long.
Data: <ÐC=0ô > D0 43 3D 30 F4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F4303D3860, 16 bytes long.
Data: <¨C=0ô > A8 43 3D 30 F4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F4303CE120, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001F4303D37C0, 16 bytes long.
Data: < C=0ô > 80 43 3D 30 F4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F4303CD760, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001F4303D4030, 16 bytes long.
Data: <ÈB=0ô > C8 42 3D 30 F4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F4303D40D0, 16 bytes long.
Data: < B=0ô > A0 42 3D 30 F4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F4303D3FE0, 16 bytes long.
Data: <xB=0ô > 78 42 3D 30 F4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F4303D3270, 16 bytes long.
Data: <PB=0ô > 50 42 3D 30 F4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F4303D38B0, 16 bytes long.
Data: <(B=0ô > 28 42 3D 30 F4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F4303D35E0, 16 bytes long.
Data: < B=0ô > 00 42 3D 30 F4 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F4303D3BD0, 16 bytes long.
Data: <pÀ<0ô > 70 C0 3C 30 F4 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F4303CC070, 40 bytes long.
Data: <Ð;=0ô & 2ô > D0 3B 3D 30 F4 01 00 00 20 26 02 32 F4 01 00 00
{256} normal block at 0x000001F4303D3A40, 16 bytes long.
Data: <àA=0ô > E0 41 3D 30 F4 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001F4303D3F40, 16 bytes long.
Data: <¸A=0ô > B8 41 3D 30 F4 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001F4303CDE80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001F4303D3D60, 16 bytes long.
Data: < A=0ô > 90 41 3D 30 F4 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001F4303D4190, 992 bytes long.
Data: <`==0ô Þ<0ô > 60 3D 3D 30 F4 01 00 00 80 DE 3C 30 F4 01 00 00
{88} normal block at 0x000001F4303CE180, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001F4303C8140, 16 bytes long.
Data: < Æ<0ô > 20 C6 3C 30 F4 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001F4303CC620, 40 bytes long.
Data: <@ <0ô á<0ô > 40 81 3C 30 F4 01 00 00 80 E1 3C 30 F4 01 00 00
{65} normal block at 0x000001F4303C7380, 16 bytes long.
Data: < êÊ‘÷ > 80 EA CA 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F4303C7470, 16 bytes long.
Data: <@éÊ‘÷ > 40 E9 CA 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F4303C7DD0, 16 bytes long.
Data: <øWÇ‘÷ > F8 57 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F4303C74C0, 16 bytes long.
Data: <ØWÇ‘÷ > D8 57 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F4303C79C0, 16 bytes long.
Data: <P Ç‘÷ > 50 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F4303C7510, 16 bytes long.
Data: <0 Ç‘÷ > 30 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F4303C77E0, 16 bytes long.
Data: <à Ç‘÷ > E0 02 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F4303C7BA0, 16 bytes long.
Data: < Ç‘÷ > 10 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001F4303C7A60, 16 bytes long.
Data: <p Ç‘÷ > 70 04 C7 91 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001F4303C80A0, 16 bytes long.
Data: < ÀÅ‘÷ > 18 C0 C5 91 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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