Task 38643315
| Name | shp2_A22_A05_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2978_3 |
| Workunit | 31589742 |
| Created | 7 May 2026, 12:16:45 UTC |
| Sent | 7 May 2026, 12:16:51 UTC |
| Report deadline | 12 May 2026, 12:16:51 UTC |
| Received | 7 May 2026, 13:35:27 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 630949 |
| Run time | 56 min 18 sec |
| CPU time | 53 min 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,539.28 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 700.88 MB |
| Peak swap size | 6.80 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
14:36:54 (7792): wrapper (7.9.26016): starting
14:36:54 (7792): 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
14:36:57 (7792): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:36:57 (7792): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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
15:33:47 (7792): C:/Windows/system32/cmd.exe exited; CPU time 3182.734375
15:33:47 (7792): app exit status: 0x16
15:33:47 (7792): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 40371286 bytes.
Dumping objects ->
{3835127} normal block at 0x0000024C7B511020, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835116} normal block at 0x0000024C7B511640, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835105} normal block at 0x0000024C7B510C30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835094} normal block at 0x0000024C7B510FB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835083} normal block at 0x0000024C7B511480, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835052} normal block at 0x0000024C7B5BD000, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835041} normal block at 0x0000024C79B9DC80, 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) : {3835038} normal block at 0x0000024C79AB7EE0, 8 bytes long.
Data: < ¦yL > 00 00 A6 79 4C 02 00 00
{3834492} normal block at 0x0000024C79B9E360, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x0000024C79AB8160, 8 bytes long.
Data: < –e{L > 80 96 65 7B 4C 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000024C79AC2B30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000024C79AA5E30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x0000024C79AC4250, 16 bytes long.
Data: <(L¬yL > 28 4C AC 79 4C 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000024C79AC3AD0, 16 bytes long.
Data: < L¬yL > 00 4C AC 79 4C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000024C79ABEC30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x0000024C79AC45C0, 16 bytes long.
Data: <ØK¬yL > D8 4B AC 79 4C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000024C79AC3E90, 16 bytes long.
Data: <°K¬yL > B0 4B AC 79 4C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000024C79AC3A80, 16 bytes long.
Data: < K¬yL > 88 4B AC 79 4C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024C79AC3A30, 16 bytes long.
Data: <`K¬yL > 60 4B AC 79 4C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024C79ABCB70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x0000024C79AC3C10, 16 bytes long.
Data: <È]ªyL > C8 5D AA 79 4C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000024C79ABEBD0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x0000024C79AC4660, 16 bytes long.
Data: < ]ªyL > A0 5D AA 79 4C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000024C79AC4110, 16 bytes long.
Data: <x]ªyL > 78 5D AA 79 4C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024C79AC3940, 16 bytes long.
Data: <P]ªyL > 50 5D AA 79 4C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024C79AC3B20, 16 bytes long.
Data: <(]ªyL > 28 5D AA 79 4C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024C79AC3E40, 16 bytes long.
Data: < ]ªyL > 00 5D AA 79 4C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000024C79AC3DF0, 16 bytes long.
Data: <Ø\ªyL > D8 5C AA 79 4C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000024C79ABE7B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x0000024C79AC4200, 16 bytes long.
Data: <°\ªyL > B0 5C AA 79 4C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000024C79AA5CB0, 320 bytes long.
Data: < B¬yL °ç«yL > 00 42 AC 79 4C 02 00 00 B0 E7 AB 79 4C 02 00 00
{272} normal block at 0x0000024C79AC4890, 16 bytes long.
Data: <@K¬yL > 40 4B AC 79 4C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000024C79AC3B70, 16 bytes long.
Data: < K¬yL > 18 4B AC 79 4C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024C79ABEA50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x0000024C79AC3DA0, 16 bytes long.
Data: <ðJ¬yL > F0 4A AC 79 4C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024C79ABE450, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x0000024C79AC43E0, 16 bytes long.
Data: <8J¬yL > 38 4A AC 79 4C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024C79AC44D0, 16 bytes long.
Data: < J¬yL > 10 4A AC 79 4C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000024C79AC4020, 16 bytes long.
Data: <èI¬yL > E8 49 AC 79 4C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000024C79AC4520, 16 bytes long.
Data: <ÀI¬yL > C0 49 AC 79 4C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024C79AC3FD0, 16 bytes long.
Data: < I¬yL > 98 49 AC 79 4C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000024C79AC4840, 16 bytes long.
Data: <pI¬yL > 70 49 AC 79 4C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000024C79AC47F0, 16 bytes long.
Data: <`È«yL > 60 C8 AB 79 4C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000024C79ABC860, 40 bytes long.
Data: <ðG¬yL Ð[{L > F0 47 AC 79 4C 02 00 00 00 D0 5B 7B 4C 02 00 00
{258} normal block at 0x0000024C79AC40C0, 16 bytes long.
Data: <PI¬yL > 50 49 AC 79 4C 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000024C79AC4570, 16 bytes long.
Data: <(I¬yL > 28 49 AC 79 4C 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000024C79ABE6F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x0000024C79AC47A0, 16 bytes long.
Data: < I¬yL > 00 49 AC 79 4C 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000024C79AC4900, 992 bytes long.
Data: < G¬yL ðæ«yL > A0 47 AC 79 4C 02 00 00 F0 E6 AB 79 4C 02 00 00
{90} normal block at 0x0000024C79ABDF70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x0000024C79AB7E40, 16 bytes long.
Data: <0Æ«yL > 30 C6 AB 79 4C 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000024C79ABC630, 40 bytes long.
Data: <@~«yL pß«yL > 40 7E AB 79 4C 02 00 00 70 DF AB 79 4C 02 00 00
{67} normal block at 0x0000024C79AB7DA0, 16 bytes long.
Data: < ê¸4÷ > 80 EA B8 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000024C79AB8200, 16 bytes long.
Data: <@é¸4÷ > 40 E9 B8 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024C79AB76C0, 16 bytes long.
Data: <øWµ4÷ > F8 57 B5 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024C79AB82F0, 16 bytes long.
Data: <ØWµ4÷ > D8 57 B5 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000024C79AB7F30, 16 bytes long.
Data: <P µ4÷ > 50 04 B5 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000024C79AB79E0, 16 bytes long.
Data: <0 µ4÷ > 30 04 B5 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000024C79AB7940, 16 bytes long.
Data: <à µ4÷ > E0 02 B5 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000024C79AB7620, 16 bytes long.
Data: < µ4÷ > 10 04 B5 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000024C79AB7D50, 16 bytes long.
Data: <p µ4÷ > 70 04 B5 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000024C79AB78A0, 16 bytes long.
Data: < À³4÷ > 18 C0 B3 34 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra