Task 38643296
| Name | shp2_A25_A16_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8581_2 |
| Workunit | 31589755 |
| Created | 7 May 2026, 12:04:40 UTC |
| Sent | 7 May 2026, 12:04:44 UTC |
| Report deadline | 12 May 2026, 12:04:44 UTC |
| Received | 7 May 2026, 12:37:24 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648286 |
| Run time | 5 min 29 sec |
| CPU time | 4 min 17 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 | 727.86 MB |
| Peak swap size | 7.14 GB |
| Peak disk usage | 3.06 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>
14:31:17 (6452): wrapper (7.9.26016): starting
14:31:17 (6452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A16_0.pdb
QB_A25_A16_0.xml
QB_A25_A16.inpcrd
QB_A25_A16_input.yaml
QB_A25_A16.pdb
QB_A25_A16.prmtop
QB_A25_A16_sys.xml
run.bat
run.sh
14:31:19 (6452): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:31:19 (6452): 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
14:35:40 (6452): C:/Windows/system32/cmd.exe exited; CPU time 257.656250
14:35:40 (6452): app exit status: 0x16
14:35:40 (6452): 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: 2719899 bytes.
Dumping objects ->
{3835259} normal block at 0x000001F5D4378CD0, 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 0x000001F5D4378720, 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 0x000001F5D4378C60, 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 0x000001F5D4378640, 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 0x000001F5D43789C0, 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 0x000001F5D6105150, 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 0x000001F5D6162650, 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 0x000001F5D434D430, 8 bytes long.
Data: < ƒÔõ > 00 00 83 D4 F5 01 00 00
{3834573} normal block at 0x000001F5D61621F0, 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 0x000001F5D434D9D0, 8 bytes long.
Data: < Ù3Ôõ > 00 D9 33 D4 F5 01 00 00
..\zip\boinc_zip.cpp(122) : {321} normal block at 0x000001F5D43410C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001F5D4341D60, 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 0x000001F5D43553F0, 16 bytes long.
Data: <x]5Ôõ > 78 5D 35 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001F5D4354E00, 16 bytes long.
Data: <P]5Ôõ > 50 5D 35 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001F5D434F7F0, 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 0x000001F5D4354DB0, 16 bytes long.
Data: <(]5Ôõ > 28 5D 35 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001F5D4354D60, 16 bytes long.
Data: < ]5Ôõ > 00 5D 35 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001F5D4354CC0, 16 bytes long.
Data: <Ø\5Ôõ > D8 5C 35 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001F5D4354C20, 16 bytes long.
Data: <°\5Ôõ > B0 5C 35 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F5D4351450, 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 0x000001F5D43551C0, 16 bytes long.
Data: <Xô3Ôõ > 58 F4 33 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F5D434F610, 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 0x000001F5D4355080, 16 bytes long.
Data: <0ô3Ôõ > 30 F4 33 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F5D4354D10, 16 bytes long.
Data: < ô3Ôõ > 08 F4 33 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F5D4354EF0, 16 bytes long.
Data: <àó3Ôõ > E0 F3 33 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F5D43554E0, 16 bytes long.
Data: <¸ó3Ôõ > B8 F3 33 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F5D43552B0, 16 bytes long.
Data: < ó3Ôõ > 90 F3 33 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F5D4355170, 16 bytes long.
Data: <hó3Ôõ > 68 F3 33 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F5D434FD30, 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 0x000001F5D4354FE0, 16 bytes long.
Data: <@ó3Ôõ > 40 F3 33 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F5D433F340, 320 bytes long.
Data: <àO5Ôõ 0ý4Ôõ > E0 4F 35 D4 F5 01 00 00 30 FD 34 D4 F5 01 00 00
{285} normal block at 0x000001F5D4355800, 16 bytes long.
Data: < \5Ôõ > 90 5C 35 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F5D4354BD0, 16 bytes long.
Data: <h\5Ôõ > 68 5C 35 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F5D434F790, 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 0x000001F5D4354B80, 16 bytes long.
Data: <@\5Ôõ > 40 5C 35 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F5D434FAF0, 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 0x000001F5D4354C70, 16 bytes long.
Data: < [5Ôõ > 88 5B 35 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F5D4355030, 16 bytes long.
Data: <`[5Ôõ > 60 5B 35 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F5D4354AE0, 16 bytes long.
Data: <8[5Ôõ > 38 5B 35 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F5D4354A90, 16 bytes long.
Data: < [5Ôõ > 10 5B 35 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F5D43558A0, 16 bytes long.
Data: <èZ5Ôõ > E8 5A 35 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F5D4355940, 16 bytes long.
Data: <ÀZ5Ôõ > C0 5A 35 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F5D4355120, 16 bytes long.
Data: <  5Ôõ > A0 0E 35 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F5D4350EA0, 40 bytes long.
Data: < Q5Ôõ PQ Öõ > 20 51 35 D4 F5 01 00 00 50 51 10 D6 F5 01 00 00
{271} normal block at 0x000001F5D43550D0, 16 bytes long.
Data: < Z5Ôõ > A0 5A 35 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F5D4355760, 16 bytes long.
Data: <xZ5Ôõ > 78 5A 35 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F5D434FB50, 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 0x000001F5D43559E0, 16 bytes long.
Data: <PZ5Ôõ > 50 5A 35 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F5D4355A50, 992 bytes long.
Data: <àY5Ôõ Pû4Ôõ > E0 59 35 D4 F5 01 00 00 50 FB 34 D4 F5 01 00 00
{103} normal block at 0x000001F5D43503F0, 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 0x000001F5D434E060, 16 bytes long.
Data: <À 5Ôõ > C0 14 35 D4 F5 01 00 00 00 00 00 00 00 00 00 00
{101} normal block at 0x000001F5D43514C0, 40 bytes long.
Data: <`à4Ôõ ð 5Ôõ > 60 E0 34 D4 F5 01 00 00 F0 03 35 D4 F5 01 00 00
{80} normal block at 0x000001F5D434DF20, 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 0x000001F5D434DED0, 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 0x000001F5D434D520, 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 0x000001F5D434DE30, 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 0x000001F5D434DA70, 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 0x000001F5D434DD90, 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 0x000001F5D434D5C0, 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 0x000001F5D434D890, 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 0x000001F5D434E150, 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 0x000001F5D434DDE0, 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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