Task 38644014
| Name | shp2_A08_A13_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4538_4 |
| Workunit | 31589629 |
| Created | 8 May 2026, 1:13:44 UTC |
| Sent | 8 May 2026, 1:13:49 UTC |
| Report deadline | 13 May 2026, 1:13:49 UTC |
| Received | 8 May 2026, 3:01:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618719 |
| Run time | 45 min 43 sec |
| CPU time | 37 min 22 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,538.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 865.18 MB |
| Peak swap size | 2.40 GB |
| Peak disk usage | 4.11 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>
04:21:58 (9768): wrapper (7.9.26016): starting
04:21:58 (9768): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
04:22:03 (9768): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:22:03 (9768): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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
05:01:11 (9768): C:/Windows/system32/cmd.exe exited; CPU time 2242.000000
05:01:11 (9768): app exit status: 0x16
05:01:11 (9768): called boinc_finish(195)
0 bytes in 0 Free Blocks.
546 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: 24489645 bytes.
Dumping objects ->
{3835245} normal block at 0x0000013F816B1D00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x0000013F816B1360, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835223} normal block at 0x0000013F816B1AD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835212} normal block at 0x0000013F816B1590, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835201} normal block at 0x0000013F816B12F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835170} normal block at 0x0000013F8183D1E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835159} normal block at 0x0000013F818E3B00, 145 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) : {3835156} normal block at 0x0000013FFFB27C00, 8 bytes long.
Data: < l ? > 00 00 6C 81 3F 01 00 00
{3834545} normal block at 0x0000013F818E3960, 145 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x0000013FFFB278E0, 8 bytes long.
Data: < ‚ ? > 80 82 8D 81 3F 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000013FFFB32610, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000013FFFB15CB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x0000013FFFB33EC0, 16 bytes long.
Data: < G³ÿ? > 08 47 B3 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000013FFFB33AB0, 16 bytes long.
Data: <àF³ÿ? > E0 46 B3 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000013FFFB2DD50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x0000013FFFB33D30, 16 bytes long.
Data: <¸F³ÿ? > B8 46 B3 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000013FFFB33E70, 16 bytes long.
Data: < F³ÿ? > 90 46 B3 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000013FFFB33C90, 16 bytes long.
Data: <hF³ÿ? > 68 46 B3 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000013FFFB33C40, 16 bytes long.
Data: <@F³ÿ? > 40 46 B3 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000013FFFB2C6E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x0000013FFFB34230, 16 bytes long.
Data: <H\±ÿ? > 48 5C B1 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000013FFFB2E650, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x0000013FFFB33BA0, 16 bytes long.
Data: < \±ÿ? > 20 5C B1 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000013FFFB34280, 16 bytes long.
Data: <ø[±ÿ? > F8 5B B1 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000013FFFB33E20, 16 bytes long.
Data: <Ð[±ÿ? > D0 5B B1 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000013FFFB33830, 16 bytes long.
Data: <¨[±ÿ? > A8 5B B1 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000013FFFB341E0, 16 bytes long.
Data: < [±ÿ? > 80 5B B1 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000013FFFB33A10, 16 bytes long.
Data: <X[±ÿ? > 58 5B B1 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000013FFFB2DE10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x0000013FFFB33880, 16 bytes long.
Data: <0[±ÿ? > 30 5B B1 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000013FFFB15B30, 320 bytes long.
Data: < 8³ÿ? Þ²ÿ? > 80 38 B3 FF 3F 01 00 00 10 DE B2 FF 3F 01 00 00
{268} normal block at 0x0000013FFFB33CE0, 16 bytes long.
Data: < F³ÿ? > 20 46 B3 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000013FFFB33470, 16 bytes long.
Data: <øE³ÿ? > F8 45 B3 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000013FFFB2E050, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x0000013FFFB34320, 16 bytes long.
Data: <ÐE³ÿ? > D0 45 B3 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000013FFFB2DC30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x0000013FFFB33420, 16 bytes long.
Data: < E³ÿ? > 18 45 B3 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000013FFFB33740, 16 bytes long.
Data: <ðD³ÿ? > F0 44 B3 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000013FFFB33970, 16 bytes long.
Data: <ÈD³ÿ? > C8 44 B3 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000013FFFB33B00, 16 bytes long.
Data: < D³ÿ? > A0 44 B3 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000013FFFB339C0, 16 bytes long.
Data: <xD³ÿ? > 78 44 B3 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000013FFFB335B0, 16 bytes long.
Data: <PD³ÿ? > 50 44 B3 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000013FFFB34190, 16 bytes long.
Data: <Ðʲÿ? > D0 CA B2 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000013FFFB2CAD0, 40 bytes long.
Data: < A³ÿ? àу ? > 90 41 B3 FF 3F 01 00 00 E0 D1 83 81 3F 01 00 00
{254} normal block at 0x0000013FFFB33510, 16 bytes long.
Data: <0D³ÿ? > 30 44 B3 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000013FFFB34140, 16 bytes long.
Data: < D³ÿ? > 08 44 B3 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000013FFFB2DED0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x0000013FFFB336A0, 16 bytes long.
Data: <àC³ÿ? > E0 43 B3 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000013FFFB343E0, 992 bytes long.
Data: < 6³ÿ? ÐÞ²ÿ? > A0 36 B3 FF 3F 01 00 00 D0 DE B2 FF 3F 01 00 00
{86} normal block at 0x0000013FFFB2E7D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x0000013FFFB27F20, 16 bytes long.
Data: < ̲ÿ? > 90 CC B2 FF 3F 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000013FFFB2CC90, 40 bytes long.
Data: < ²ÿ? Ðç²ÿ? > 20 7F B2 FF 3F 01 00 00 D0 E7 B2 FF 3F 01 00 00
{63} normal block at 0x0000013FFFB27980, 16 bytes long.
Data: < ê Šö > 80 EA 19 8A F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000013FFFB28510, 16 bytes long.
Data: <@é Šö > 40 E9 19 8A F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000013FFFB286A0, 16 bytes long.
Data: <øW Šö > F8 57 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000013FFFB28740, 16 bytes long.
Data: <ØW Šö > D8 57 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000013FFFB28470, 16 bytes long.
Data: <P Šö > 50 04 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000013FFFB27BB0, 16 bytes long.
Data: <0 Šö > 30 04 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000013FFFB280B0, 16 bytes long.
Data: <à Šö > E0 02 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000013FFFB27B60, 16 bytes long.
Data: < Šö > 10 04 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000013FFFB27DE0, 16 bytes long.
Data: <p Šö > 70 04 16 8A F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000013FFFB28010, 16 bytes long.
Data: < À Šö > 18 C0 14 8A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra