Task 38644922
| Name | shp2_A20_A03_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3743_2 |
| Workunit | 31589688 |
| Created | 10 May 2026, 16:00:05 UTC |
| Sent | 10 May 2026, 16:00:11 UTC |
| Report deadline | 15 May 2026, 16:00:11 UTC |
| Received | 11 May 2026, 1:55:34 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 646363 |
| Run time | 7 hours 51 min 31 sec |
| CPU time | 7 hours 51 min 31 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,614.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 864.57 MB |
| Peak swap size | 3.98 GB |
| Peak disk usage | 3.13 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:21:49 (68688): wrapper (7.9.26016): starting
17:21:49 (68688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A03_0.pdb
QB_A20_A03_0.xml
QB_A20_A03.inpcrd
QB_A20_A03_input.yaml
QB_A20_A03.pdb
QB_A20_A03.prmtop
QB_A20_A03_sys.xml
run.bat
run.sh
17:21:52 (68688): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:21:52 (68688): 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 'D:\ProgramData\BOINC\slots\4\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 'D:\ProgramData\BOINC\slots\4\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) : {3835370} normal block at 0x000002C185C8DDB0, 8 bytes long.
Data: < > 00 00 16 86 C1 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x000002C185D6E900, 1080 bytes long.
Data: < < > E8 3C 00 00 CD CD CD CD 14 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002C185C85B20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:12:56 (77152): wrapper (7.9.26016): starting
00:12:56 (77152): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\4\tmp already exists.
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 "D:\ProgramData\BOINC\slots\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\4\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
02:54:11 (77152): C:/Windows/system32/cmd.exe exited; CPU time 9335.328125
02:54:11 (77152): app exit status: 0x16
02:54:11 (77152): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 214007070 bytes.
Dumping objects ->
{1809} normal block at 0x000001659D505130, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1798} normal block at 0x000001659D505360, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1787} normal block at 0x000001659D504F70, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1776} normal block at 0x000001659D5051A0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1765} normal block at 0x000001659D505210, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1734} normal block at 0x000001659D4EF340, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1721} normal block at 0x000001659D506040, 8 bytes long.
Data: < e > 00 00 99 9D 65 01 00 00
{300} normal block at 0x000001659D505C30, 8 bytes long.
Data: <PlP e > 50 6C 50 9D 65 01 00 00
{291} normal block at 0x000001659D4F2610, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001659D505CD0, 16 bytes long.
Data: <XkP e > 58 6B 50 9D 65 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001659D505B40, 16 bytes long.
Data: <0kP e > 30 6B 50 9D 65 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001659D501220, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001659D505E10, 16 bytes long.
Data: < kP e > 08 6B 50 9D 65 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001659D5059B0, 16 bytes long.
Data: < jP e > E0 6A 50 9D 65 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001659D505AF0, 16 bytes long.
Data: < jP e > B8 6A 50 9D 65 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001659D505AA0, 16 bytes long.
Data: < jP e > 90 6A 50 9D 65 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001659D505280, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001659D505DC0, 16 bytes long.
Data: < O e > D8 07 4F 9D 65 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001659D5016A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001659D505A50, 16 bytes long.
Data: < O e > B0 07 4F 9D 65 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001659D505910, 16 bytes long.
Data: < O e > 88 07 4F 9D 65 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001659D5058C0, 16 bytes long.
Data: <` O e > 60 07 4F 9D 65 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001659D505870, 16 bytes long.
Data: <8 O e > 38 07 4F 9D 65 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001659D506360, 16 bytes long.
Data: < O e > 10 07 4F 9D 65 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001659D506540, 16 bytes long.
Data: < O e > E8 06 4F 9D 65 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001659D501640, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001659D506310, 16 bytes long.
Data: < O e > C0 06 4F 9D 65 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001659D4F06C0, 320 bytes long.
Data: < cP e @ P e > 10 63 50 9D 65 01 00 00 40 16 50 9D 65 01 00 00
{270} normal block at 0x000001659D505C80, 16 bytes long.
Data: <pjP e > 70 6A 50 9D 65 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001659D5062C0, 16 bytes long.
Data: <HjP e > 48 6A 50 9D 65 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001659D500EC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001659D505A00, 16 bytes long.
Data: < jP e > 20 6A 50 9D 65 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001659D5015E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001659D505D20, 16 bytes long.
Data: <hiP e > 68 69 50 9D 65 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001659D5064A0, 16 bytes long.
Data: <@iP e > 40 69 50 9D 65 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001659D505BE0, 16 bytes long.
Data: < iP e > 18 69 50 9D 65 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001659D505D70, 16 bytes long.
Data: < hP e > F0 68 50 9D 65 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001659D505960, 16 bytes long.
Data: < hP e > C8 68 50 9D 65 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001659D506130, 16 bytes long.
Data: < hP e > A0 68 50 9D 65 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001659D5060E0, 16 bytes long.
Data: < NP e > 90 4E 50 9D 65 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001659D504E90, 40 bytes long.
Data: < `P e @ N e > E0 60 50 9D 65 01 00 00 40 F3 4E 9D 65 01 00 00
{256} normal block at 0x000001659D5067C0, 16 bytes long.
Data: < hP e > 80 68 50 9D 65 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001659D506720, 16 bytes long.
Data: <XhP e > 58 68 50 9D 65 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001659D501580, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001659D5066D0, 16 bytes long.
Data: <0hP e > 30 68 50 9D 65 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001659D506830, 992 bytes long.
Data: < fP e P e > D0 66 50 9D 65 01 00 00 80 15 50 9D 65 01 00 00
{88} normal block at 0x000001659D501520, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001659D4FDB30, 16 bytes long.
Data: < N e > 00 C7 4E 9D 65 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001659D4EC700, 40 bytes long.
Data: <0 O e P e > 30 DB 4F 9D 65 01 00 00 20 15 50 9D 65 01 00 00
{65} normal block at 0x000001659D4FDC20, 16 bytes long.
Data: < - > 80 EA 2D 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001659D4FDEF0, 16 bytes long.
Data: <@ - > 40 E9 2D 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001659D4FD950, 16 bytes long.
Data: < W* > F8 57 2A 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001659D4FDC70, 16 bytes long.
Data: < W* > D8 57 2A 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001659D4FD4F0, 16 bytes long.
Data: <P * > 50 04 2A 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001659D4FD450, 16 bytes long.
Data: <0 * > 30 04 2A 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001659D4FDD60, 16 bytes long.
Data: < * > E0 02 2A 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001659D4FD630, 16 bytes long.
Data: < * > 10 04 2A 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001659D4FD1D0, 16 bytes long.
Data: <p * > 70 04 2A 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001659D4FDAE0, 16 bytes long.
Data: < ( > 18 C0 28 20 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra