Task 38643196
| Name | shp2_A09_A08_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5706_1 |
| Workunit | 31589634 |
| Created | 7 May 2026, 11:06:12 UTC |
| Sent | 7 May 2026, 11:06:26 UTC |
| Report deadline | 12 May 2026, 11:06:26 UTC |
| Received | 7 May 2026, 11:18:01 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 478420 |
| Run time | 9 min 27 sec |
| CPU time | 6 min 24 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,574.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 698.85 MB |
| Peak swap size | 2.30 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
K�ytt�j�rjestelm� ei voi suorittaa ohjelmaa (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:08:56 (13024): wrapper (7.9.26016): starting
14:08:56 (13024): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
14:08:58 (13024): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:08:58 (13024): 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\5\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\5\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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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
14:16:18 (13024): C:/Windows/system32/cmd.exe exited; CPU time 384.359375
14:16:18 (13024): app exit status: 0x16
14:16:18 (13024): 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: 6637511 bytes.
Dumping objects ->
{3835253} normal block at 0x00000160CC937160, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835242} normal block at 0x00000160CC9375C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835231} normal block at 0x00000160CC937550, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835220} normal block at 0x00000160CC937400, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835209} normal block at 0x00000160CC9378D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835178} normal block at 0x00000160CE43D680, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835165} normal block at 0x00000160CC9072E0, 8 bytes long.
Data: < ŽÌ` > 00 00 8E CC 60 01 00 00
{3833947} normal block at 0x00000160CC9076F0, 8 bytes long.
Data: <°ê9Î` > B0 EA 39 CE 60 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000160CC912EA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000160CC8F6070, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x00000160CC914070, 16 bytes long.
Data: < O‘Ì` > 98 4F 91 CC 60 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000160CC913DA0, 16 bytes long.
Data: <pO‘Ì` > 70 4F 91 CC 60 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000160CC90B880, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x00000160CC914110, 16 bytes long.
Data: <HO‘Ì` > 48 4F 91 CC 60 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000160CC9143E0, 16 bytes long.
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{284} normal block at 0x00000160CC9149D0, 16 bytes long.
Data: <øN‘Ì` > F8 4E 91 CC 60 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000160CC914930, 16 bytes long.
Data: <ÐN‘Ì` > D0 4E 91 CC 60 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000160CC90D680, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x00000160CC913EE0, 16 bytes long.
Data: < ` Ì` > 08 60 8F CC 60 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000160CC90C240, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x00000160CC914020, 16 bytes long.
Data: <à_ Ì` > E0 5F 8F CC 60 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000160CC914890, 16 bytes long.
Data: <¸_ Ì` > B8 5F 8F CC 60 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000160CC914840, 16 bytes long.
Data: < _ Ì` > 90 5F 8F CC 60 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000160CC9142A0, 16 bytes long.
Data: <h_ Ì` > 68 5F 8F CC 60 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000160CC914660, 16 bytes long.
Data: <@_ Ì` > 40 5F 8F CC 60 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000160CC9144D0, 16 bytes long.
Data: < _ Ì` > 18 5F 8F CC 60 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000160CC90BB20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x00000160CC9145C0, 16 bytes long.
Data: <ð^ Ì` > F0 5E 8F CC 60 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000160CC8F5EF0, 320 bytes long.
Data: <ÀE‘Ì` » Ì` > C0 45 91 CC 60 01 00 00 20 BB 90 CC 60 01 00 00
{269} normal block at 0x00000160CC914340, 16 bytes long.
Data: <°N‘Ì` > B0 4E 91 CC 60 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000160CC914C00, 16 bytes long.
Data: < N‘Ì` > 88 4E 91 CC 60 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000160CC90B820, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x00000160CC9146B0, 16 bytes long.
Data: <`N‘Ì` > 60 4E 91 CC 60 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000160CC90B9A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x00000160CC914700, 16 bytes long.
Data: <¨M‘Ì` > A8 4D 91 CC 60 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000160CC914570, 16 bytes long.
Data: < M‘Ì` > 80 4D 91 CC 60 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000160CC914610, 16 bytes long.
Data: <XM‘Ì` > 58 4D 91 CC 60 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000160CC914750, 16 bytes long.
Data: <0M‘Ì` > 30 4D 91 CC 60 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000160CC913F80, 16 bytes long.
Data: < M‘Ì` > 08 4D 91 CC 60 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000160CC9147F0, 16 bytes long.
Data: <àL‘Ì` > E0 4C 91 CC 60 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000160CC9148E0, 16 bytes long.
Data: <@Ø Ì` > 40 D8 90 CC 60 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000160CC90D840, 40 bytes long.
Data: <àH‘Ì` ÖCÎ` > E0 48 91 CC 60 01 00 00 80 D6 43 CE 60 01 00 00
{255} normal block at 0x00000160CC914980, 16 bytes long.
Data: <ÀL‘Ì` > C0 4C 91 CC 60 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000160CC914200, 16 bytes long.
Data: < L‘Ì` > 98 4C 91 CC 60 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000160CC90C540, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x00000160CC913FD0, 16 bytes long.
Data: <pL‘Ì` > 70 4C 91 CC 60 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x00000160CC914C70, 992 bytes long.
Data: <Ð?‘Ì` @Å Ì` > D0 3F 91 CC 60 01 00 00 40 C5 90 CC 60 01 00 00
{87} normal block at 0x00000160CC90BD60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x00000160CC906CF0, 16 bytes long.
Data: < Ù Ì` > 20 D9 90 CC 60 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x00000160CC90D920, 40 bytes long.
Data: <ðl Ì` `½ Ì` > F0 6C 90 CC 60 01 00 00 60 BD 90 CC 60 01 00 00
{64} normal block at 0x00000160CC906A20, 16 bytes long.
Data: < êœ ÷ > 80 EA 9C 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000160CC907560, 16 bytes long.
Data: <@éœ ÷ > 40 E9 9C 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000160CC9071A0, 16 bytes long.
Data: <øW ÷ > F8 57 99 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000160CC9069D0, 16 bytes long.
Data: <ØW ÷ > D8 57 99 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000160CC906CA0, 16 bytes long.
Data: <P ÷ > 50 04 99 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000160CC9070B0, 16 bytes long.
Data: <0 ÷ > 30 04 99 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000160CC906C50, 16 bytes long.
Data: <à ÷ > E0 02 99 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000160CC906B10, 16 bytes long.
Data: < ÷ > 10 04 99 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000160CC907830, 16 bytes long.
Data: <p ÷ > 70 04 99 1B F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000160CC906E80, 16 bytes long.
Data: < À— ÷ > 18 C0 97 1B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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