Task 38643005
| Name | shp2_A08_A02_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6485_0 |
| Workunit | 31589626 |
| Created | 7 May 2026, 10:35:59 UTC |
| Sent | 7 May 2026, 10:36:11 UTC |
| Report deadline | 12 May 2026, 10:36:11 UTC |
| Received | 7 May 2026, 11:01:47 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 573760 |
| Run time | 23 min 8 sec |
| CPU time | 21 min 11 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,493.59 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 717.13 MB |
| Peak swap size | 3.81 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:38:34 (24120): wrapper (7.9.26016): starting
13:38:34 (24120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
13:38:37 (24120): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:38:37 (24120): 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:\BoincData\slots\1\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:\BoincData\slots\1\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 "D:\BoincData\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BoincData\slots\1\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
14:00:08 (24120): C:/Windows/system32/cmd.exe exited; CPU time 1271.750000
14:00:08 (24120): app exit status: 0x16
14:00:08 (24120): called boinc_finish(195)
0 bytes in 0 Free Blocks.
458 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: 18232883 bytes.
Dumping objects ->
{3835448} normal block at 0x000001C57A731450, 48 bytes long.
Data: <PATH=D:\BoincDat> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 44 61 74
{3835437} normal block at 0x000001C57C2E4280, 32 bytes long.
Data: <HOME=D:\BoincDat> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 44 61 74
{3835426} normal block at 0x000001C57C2E4B20, 32 bytes long.
Data: <TMP=D:\BoincData> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 61
{3835415} normal block at 0x000001C57C2E4760, 32 bytes long.
Data: <TEMP=D:\BoincDat> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 44 61 74
{3835404} normal block at 0x000001C57C2E42E0, 32 bytes long.
Data: <TMPDIR=D:\BoincD> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 44
{3835373} normal block at 0x000001C57A731300, 48 bytes long.
Data: <PATH=D:\BoincDat> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 44 61 74
{3835362} normal block at 0x000001C57A77D900, 141 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) : {3835359} normal block at 0x000001C57A7283E0, 8 bytes long.
Data: < |Å > 00 00 18 7C C5 01 00 00
{3834638} normal block at 0x000001C57A77DB70, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x000001C57A727DA0, 8 bytes long.
Data: <À*2|Å > C0 2A 32 7C C5 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001C57A731810, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C57A71DC20, 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 0x000001C57A7327B0, 16 bytes long.
Data: <XNszÅ > 58 4E 73 7A C5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C57A7334D0, 16 bytes long.
Data: <0NszÅ > 30 4E 73 7A C5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C57A72D400, 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 0x000001C57A733480, 16 bytes long.
Data: < NszÅ > 08 4E 73 7A C5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C57A733390, 16 bytes long.
Data: <àMszÅ > E0 4D 73 7A C5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C57A733340, 16 bytes long.
Data: <¸MszÅ > B8 4D 73 7A C5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C57A7336B0, 16 bytes long.
Data: < MszÅ > 90 4D 73 7A C5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C57A7313E0, 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 0x000001C57A7332F0, 16 bytes long.
Data: <ؽqzŠ> D8 BD 71 7A C5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C57A72C620, 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 0x000001C57A733520, 16 bytes long.
Data: <°½qzÅ > B0 BD 71 7A C5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C57A7328F0, 16 bytes long.
Data: < ½qzÅ > 88 BD 71 7A C5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C57A7332A0, 16 bytes long.
Data: <`½qzÅ > 60 BD 71 7A C5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C57A7328A0, 16 bytes long.
Data: <8½qzÅ > 38 BD 71 7A C5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C57A733250, 16 bytes long.
Data: < ½qzÅ > 10 BD 71 7A C5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C57A7335C0, 16 bytes long.
Data: <è¼qzÅ > E8 BC 71 7A C5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C57A72D2E0, 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 0x000001C57A732AD0, 16 bytes long.
Data: <À¼qzÅ > C0 BC 71 7A C5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C57A71BCC0, 320 bytes long.
Data: <Ð*szÅ àÒrzÅ > D0 2A 73 7A C5 01 00 00 E0 D2 72 7A C5 01 00 00
{270} normal block at 0x000001C57A733200, 16 bytes long.
Data: <pMszÅ > 70 4D 73 7A C5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C57A732B70, 16 bytes long.
Data: <HMszÅ > 48 4D 73 7A C5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C57A72C8C0, 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 0x000001C57A7330C0, 16 bytes long.
Data: < MszÅ > 20 4D 73 7A C5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C57A72CC20, 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 0x000001C57A733160, 16 bytes long.
Data: <hLszÅ > 68 4C 73 7A C5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C57A733070, 16 bytes long.
Data: <@LszÅ > 40 4C 73 7A C5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C57A733660, 16 bytes long.
Data: < LszÅ > 18 4C 73 7A C5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C57A7331B0, 16 bytes long.
Data: <ðKszÅ > F0 4B 73 7A C5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C57A732BC0, 16 bytes long.
Data: <ÈKszÅ > C8 4B 73 7A C5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C57A733110, 16 bytes long.
Data: < KszÅ > A0 4B 73 7A C5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C57A732F30, 16 bytes long.
Data: <p szÅ > 70 13 73 7A C5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C57A731370, 40 bytes long.
Data: <0/szÅ szÅ > 30 2F 73 7A C5 01 00 00 00 13 73 7A C5 01 00 00
{256} normal block at 0x000001C57A732EE0, 16 bytes long.
Data: < KszÅ > 80 4B 73 7A C5 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001C57A732E40, 16 bytes long.
Data: <XKszÅ > 58 4B 73 7A C5 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001C57A72CB00, 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 0x000001C57A732E90, 16 bytes long.
Data: <0KszÅ > 30 4B 73 7A C5 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001C57A734B30, 992 bytes long.
Data: < .szÅ ËrzÅ > 90 2E 73 7A C5 01 00 00 00 CB 72 7A C5 01 00 00
{88} normal block at 0x000001C57A72C6E0, 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 0x000001C57A728480, 16 bytes long.
Data: <À szÅ > C0 14 73 7A C5 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001C57A7314C0, 40 bytes long.
Data: < „rzÅ àÆrzÅ > 80 84 72 7A C5 01 00 00 E0 C6 72 7A C5 01 00 00
{65} normal block at 0x000001C57A727FD0, 16 bytes long.
Data: < êÕ ÷ > 80 EA D5 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C57A7278A0, 16 bytes long.
Data: <@éÕ ÷ > 40 E9 D5 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C57A727C60, 16 bytes long.
Data: <øWÒ ÷ > F8 57 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C57A727E90, 16 bytes long.
Data: <ØWÒ ÷ > D8 57 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C57A727C10, 16 bytes long.
Data: <P Ò ÷ > 50 04 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C57A7284D0, 16 bytes long.
Data: <0 Ò ÷ > 30 04 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C57A728750, 16 bytes long.
Data: <à Ò ÷ > E0 02 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C57A728200, 16 bytes long.
Data: < Ò ÷ > 10 04 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C57A7285C0, 16 bytes long.
Data: <p Ò ÷ > 70 04 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001C57A727D00, 16 bytes long.
Data: < ÀÐ ÷ > 18 C0 D0 05 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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