Task 38613686
| Name | p38_A29_A01_r0_1-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND6851_0 |
| Workunit | 31566129 |
| Created | 17 Apr 2026, 0:06:34 UTC |
| Sent | 17 Apr 2026, 0:06:36 UTC |
| Report deadline | 22 Apr 2026, 0:06:36 UTC |
| Received | 18 Apr 2026, 14:41:12 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 646677 |
| Run time | 6 hours 38 min 23 sec |
| CPU time | 6 hours 38 min 23 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 36,846.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 699.56 MB |
| Peak swap size | 13.02 GB |
| Peak disk usage | 4.50 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
02:07:36 (13748): wrapper (7.9.26016): starting
02:07:36 (13748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
02:07:39 (13748): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:07:39 (13748): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835280} normal block at 0x0000028974DF5840, 8 bytes long.
Data: < v > 00 00 A5 76 89 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x00000289768BD5E0, 1080 bytes long.
Data: <<5 0 > 3C 35 00 00 CD CD CD CD 30 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000028974E01EF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
05:38:49 (9904): wrapper (7.9.26016): starting
05:38:49 (9904): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\0\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849963} normal block at 0x000002C06B495580, 8 bytes long.
Data: < Ck > 00 00 43 6B C0 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848637} normal block at 0x000002C06B57E4C0, 1080 bytes long.
Data: <<( D > 3C 28 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002C06B4A1F80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:07:29 (18720): wrapper (7.9.26016): starting
16:07:29 (18720): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\0\tmp.
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
16:39:21 (18720): C:/Windows/system32/cmd.exe exited; CPU time 1966.125000
16:39:21 (18720): app exit status: 0x16
16:39:21 (18720): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 24403230 bytes.
Dumping objects ->
{3850052} normal block at 0x0000021358090D80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850041} normal block at 0x0000021358090840, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850030} normal block at 0x0000021358091090, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850019} normal block at 0x0000021358091560, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850008} normal block at 0x0000021358090BC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849977} normal block at 0x000002135813C340, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849966} normal block at 0x00000213563EE910, 235 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) : {3849963} normal block at 0x00000213563E55D0, 8 bytes long.
Data: < 6V > 00 00 36 56 13 02 00 00
{3849299} normal block at 0x00000213563EE580, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848638} normal block at 0x00000213563E5710, 8 bytes long.
Data: <ð¾ X > F0 BE 17 58 13 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000213563F1E80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000213563DB180, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x00000213563F38C0, 16 bytes long.
Data: <x??V > 78 3F 3F 56 13 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000213563F32D0, 16 bytes long.
Data: <P??V > 50 3F 3F 56 13 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000213563EBE40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x00000213563F3230, 16 bytes long.
Data: <(??V > 28 3F 3F 56 13 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000213563F30A0, 16 bytes long.
Data: < ??V > 00 3F 3F 56 13 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000213563F35A0, 16 bytes long.
Data: <Ø>?V > D8 3E 3F 56 13 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000213563F3550, 16 bytes long.
Data: <°>?V > B0 3E 3F 56 13 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000213563EAA00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x00000213563F2D80, 16 bytes long.
Data: <ØQ=V > D8 51 3D 56 13 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000213563EBDE0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x00000213563F3960, 16 bytes long.
Data: <°Q=V > B0 51 3D 56 13 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000213563F3910, 16 bytes long.
Data: < Q=V > 88 51 3D 56 13 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000213563F3280, 16 bytes long.
Data: <`Q=V > 60 51 3D 56 13 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000213563F2DD0, 16 bytes long.
Data: <8Q=V > 38 51 3D 56 13 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000213563F37D0, 16 bytes long.
Data: < Q=V > 10 51 3D 56 13 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000213563F2D30, 16 bytes long.
Data: <èP=V > E8 50 3D 56 13 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000213563EBCC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000213563F3870, 16 bytes long.
Data: <ÀP=V > C0 50 3D 56 13 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000213563D50C0, 320 bytes long.
Data: <p8?V À¼>V > 70 38 3F 56 13 02 00 00 C0 BC 3E 56 13 02 00 00
{273} normal block at 0x00000213563F3050, 16 bytes long.
Data: < >?V > 90 3E 3F 56 13 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000213563F2CE0, 16 bytes long.
Data: <h>?V > 68 3E 3F 56 13 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000213563ECA40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x00000213563F3BE0, 16 bytes long.
Data: <@>?V > 40 3E 3F 56 13 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000213563EC440, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000213563F3190, 16 bytes long.
Data: < =?V > 88 3D 3F 56 13 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000213563F3000, 16 bytes long.
Data: <`=?V > 60 3D 3F 56 13 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000213563F3320, 16 bytes long.
Data: <8=?V > 38 3D 3F 56 13 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000213563F34B0, 16 bytes long.
Data: < =?V > 10 3D 3F 56 13 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000213563F3140, 16 bytes long.
Data: <è<?V > E8 3C 3F 56 13 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000213563F2F60, 16 bytes long.
Data: <À<?V > C0 3C 3F 56 13 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000213563F39B0, 16 bytes long.
Data: < ©>V > 20 A9 3E 56 13 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000213563EA920, 40 bytes long.
Data: <°9?V @Ã X > B0 39 3F 56 13 02 00 00 40 C3 13 58 13 02 00 00
{259} normal block at 0x00000213563F31E0, 16 bytes long.
Data: < <?V > A0 3C 3F 56 13 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000213563F30F0, 16 bytes long.
Data: <x<?V > 78 3C 3F 56 13 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000213563ECBC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000213563F2FB0, 16 bytes long.
Data: <P<?V > 50 3C 3F 56 13 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000213563F3C50, 992 bytes long.
Data: <°/?V ÀË>V > B0 2F 3F 56 13 02 00 00 C0 CB 3E 56 13 02 00 00
{91} normal block at 0x00000213563EC320, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000213563E56C0, 16 bytes long.
Data: < ¦>V > 80 A6 3E 56 13 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000213563EA680, 40 bytes long.
Data: <ÀV>V Ã>V > C0 56 3E 56 13 02 00 00 20 C3 3E 56 13 02 00 00
{68} normal block at 0x00000213563E53F0, 16 bytes long.
Data: < êù\÷ > 80 EA F9 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000213563E5D50, 16 bytes long.
Data: <@éù\÷ > 40 E9 F9 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000213563E5620, 16 bytes long.
Data: <øWö\÷ > F8 57 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000213563E5DA0, 16 bytes long.
Data: <ØWö\÷ > D8 57 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000213563E5940, 16 bytes long.
Data: <P ö\÷ > 50 04 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000213563E53A0, 16 bytes long.
Data: <0 ö\÷ > 30 04 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000213563E5350, 16 bytes long.
Data: <à ö\÷ > E0 02 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000213563E62A0, 16 bytes long.
Data: < ö\÷ > 10 04 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000213563E6250, 16 bytes long.
Data: <p ö\÷ > 70 04 F6 5C F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000213563E6200, 16 bytes long.
Data: < Àô\÷ > 18 C0 F4 5C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra