Task 38643950
| Name | shp2_A22_A05_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4115_7 |
| Workunit | 31589740 |
| Created | 7 May 2026, 23:32:31 UTC |
| Sent | 7 May 2026, 23:32:35 UTC |
| Report deadline | 12 May 2026, 23:32:35 UTC |
| Received | 7 May 2026, 23:58:55 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 541192 |
| Run time | 3 min 52 sec |
| CPU time | 2 min 38 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 52,233.54 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 841.75 MB |
| Peak swap size | 13.18 GB |
| Peak disk usage | 3.54 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
01:53:17 (7232): wrapper (7.9.26016): starting
01:53:17 (7232): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A05_0.pdb
QB_A22_A05_0.xml
QB_A22_A05.inpcrd
QB_A22_A05_input.yaml
QB_A22_A05.pdb
QB_A22_A05.prmtop
QB_A22_A05_sys.xml
run.bat
run.sh
01:53:19 (7232): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:53:19 (7232): 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 'J:\BOINC\data\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 'J:\BOINC\data\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 "J:\BOINC\data\slots\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "J:\BOINC\data\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "J:\BOINC\data\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "J:\BOINC\data\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "J:\BOINC\data\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "J:\BOINC\data\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "J:\BOINC\data\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "J:\BOINC\data\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "J:\BOINC\data\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
01:56:02 (7232): C:/Windows/system32/cmd.exe exited; CPU time 158.187500
01:56:02 (7232): app exit status: 0x16
01:56:02 (7232): called boinc_finish(195)
0 bytes in 0 Free Blocks.
346 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: 3334208 bytes.
Dumping objects ->
{3835588} normal block at 0x000001B8AD99DD00, 48 bytes long.
Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61
{3835577} normal block at 0x000001B8AF77B5C0, 32 bytes long.
Data: <HOME=J:\BOINC\da> 48 4F 4D 45 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61
{3835566} normal block at 0x000001B8AF77B0E0, 32 bytes long.
Data: <TMP=J:\BOINC\dat> 54 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 74
{3835555} normal block at 0x000001B8AF77A840, 32 bytes long.
Data: <TEMP=J:\BOINC\da> 54 45 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61
{3835544} normal block at 0x000001B8AF77A8A0, 32 bytes long.
Data: <TMPDIR=J:\BOINC\> 54 4D 50 44 49 52 3D 4A 3A 5C 42 4F 49 4E 43 5C
{3835513} normal block at 0x000001B8AD99DC90, 48 bytes long.
Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61
{3835502} normal block at 0x000001B8AF742480, 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) : {3835499} normal block at 0x000001B8AD96A7F0, 8 bytes long.
Data: < “­¸ > 00 00 93 AD B8 01 00 00
{3834719} normal block at 0x000001B8AF7413A0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833993} normal block at 0x000001B8AD96A7A0, 8 bytes long.
Data: < x¯¸ > 90 0E 78 AF B8 01 00 00
..\zip\boinc_zip.cpp(122) : {328} normal block at 0x000001B8AD961DC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{313} normal block at 0x000001B8AD962EA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{312} normal block at 0x000001B8AD97A510, 16 bytes long.
Data: <(«—­¸ > 28 AB 97 AD B8 01 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x000001B8AD979CA0, 16 bytes long.
Data: < «—­¸ > 00 AB 97 AD B8 01 00 00 00 00 00 00 00 00 00 00
{310} normal block at 0x000001B8AD970BA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{309} normal block at 0x000001B8AD97A6A0, 16 bytes long.
Data: <ت—­¸ > D8 AA 97 AD B8 01 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x000001B8AD97A470, 16 bytes long.
Data: <°ª—­¸ > B0 AA 97 AD B8 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001B8AD97A330, 16 bytes long.
Data: < ª—­¸ > 88 AA 97 AD B8 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001B8AD97A1A0, 16 bytes long.
Data: <`ª—­¸ > 60 AA 97 AD B8 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001B8AD978220, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{304} normal block at 0x000001B8AD97A380, 16 bytes long.
Data: <èþ•­¸ > E8 FE 95 AD B8 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001B8AD9707E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{302} normal block at 0x000001B8AD97A740, 16 bytes long.
Data: <Àþ•­¸ > C0 FE 95 AD B8 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001B8AD979D40, 16 bytes long.
Data: < þ•­¸ > 98 FE 95 AD B8 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001B8AD97A150, 16 bytes long.
Data: <pþ•­¸ > 70 FE 95 AD B8 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B8AD979F70, 16 bytes long.
Data: <Hþ•­¸ > 48 FE 95 AD B8 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B8AD97A600, 16 bytes long.
Data: < þ•­¸ > 20 FE 95 AD B8 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B8AD979A70, 16 bytes long.
Data: <øý•­¸ > F8 FD 95 AD B8 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B8AD971140, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{294} normal block at 0x000001B8AD97A2E0, 16 bytes long.
Data: <Ðý•­¸ > D0 FD 95 AD B8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B8AD95FDD0, 320 bytes long.
Data: <ࢗ­¸ @ —­¸ > E0 A2 97 AD B8 01 00 00 40 11 97 AD B8 01 00 00
{292} normal block at 0x000001B8AD979F20, 16 bytes long.
Data: <@ª—­¸ > 40 AA 97 AD B8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B8AD979ED0, 16 bytes long.
Data: < ª—­¸ > 18 AA 97 AD B8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B8AD971200, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{289} normal block at 0x000001B8AD979BB0, 16 bytes long.
Data: <ð©—­¸ > F0 A9 97 AD B8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B8AD970A80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{287} normal block at 0x000001B8AD979840, 16 bytes long.
Data: <8©—­¸ > 38 A9 97 AD B8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B8AD9798E0, 16 bytes long.
Data: < ©—­¸ > 10 A9 97 AD B8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B8AD97A100, 16 bytes long.
Data: <託­¸ > E8 A8 97 AD B8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B8AD97A060, 16 bytes long.
Data: <À¨—­¸ > C0 A8 97 AD B8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B8AD9799D0, 16 bytes long.
Data: < ¨—­¸ > 98 A8 97 AD B8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B8AD979C00, 16 bytes long.
Data: <p¨—­¸ > 70 A8 97 AD B8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B8AD97A240, 16 bytes long.
Data: <° —­¸ > B0 81 97 AD B8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B8AD9781B0, 40 bytes long.
Data: <@¢—­¸ Ü ­¸ > 40 A2 97 AD B8 01 00 00 90 DC 99 AD B8 01 00 00
{278} normal block at 0x000001B8AD979C50, 16 bytes long.
Data: <P¨—­¸ > 50 A8 97 AD B8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B8AD979AC0, 16 bytes long.
Data: <(¨—­¸ > 28 A8 97 AD B8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B8AD970FC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{275} normal block at 0x000001B8AD979E80, 16 bytes long.
Data: < ¨—­¸ > 00 A8 97 AD B8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B8AD97A800, 992 bytes long.
Data: < ž—­¸ À —­¸ > 80 9E 97 AD B8 01 00 00 C0 0F 97 AD B8 01 00 00
{110} normal block at 0x000001B8AD970A20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{109} normal block at 0x000001B8AD96A700, 16 bytes long.
Data: <Ð —­¸ > D0 80 97 AD B8 01 00 00 00 00 00 00 00 00 00 00
{108} normal block at 0x000001B8AD9780D0, 40 bytes long.
Data: < §–­¸ —­¸ > 00 A7 96 AD B8 01 00 00 20 0A 97 AD B8 01 00 00
{87} normal block at 0x000001B8AD96A3E0, 16 bytes long.
Data: < êSïö > 80 EA 53 EF F6 7F 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001B8AD96AB10, 16 bytes long.
Data: <@éSïö > 40 E9 53 EF F6 7F 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001B8AD96A9D0, 16 bytes long.
Data: <øWPïö > F8 57 50 EF F6 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001B8AD96A6B0, 16 bytes long.
Data: <ØWPïö > D8 57 50 EF F6 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001B8AD96A610, 16 bytes long.
Data: <P Pïö > 50 04 50 EF F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001B8AD96A340, 16 bytes long.
Data: <0 Pïö > 30 04 50 EF F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001B8AD969E90, 16 bytes long.
Data: <à Pïö > E0 02 50 EF F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001B8AD96A8E0, 16 bytes long.
Data: < Pïö > 10 04 50 EF F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001B8AD96A070, 16 bytes long.
Data: <p Pïö > 70 04 50 EF F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001B8AD969EE0, 16 bytes long.
Data: < ÀNïö > 18 C0 4E EF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra