Task 38644896
| Name | shp2_A08_A02_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5754_9 |
| Workunit | 31589624 |
| Created | 10 May 2026, 9:57:09 UTC |
| Sent | 10 May 2026, 9:57:11 UTC |
| Report deadline | 15 May 2026, 9:57:11 UTC |
| Received | 10 May 2026, 11:17:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651474 |
| Run time | 19 min 28 sec |
| CPU time | 10 min 14 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,553.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 6.49 GB |
| Peak swap size | 6.83 GB |
| Peak disk usage | 4.02 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:03:02 (8668): wrapper (7.9.26016): starting
06:03:02 (8668): 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
06:03:10 (8668): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:03:10 (8668): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
06:15:49 (8668): C:/Windows/system32/cmd.exe exited; CPU time 614.343750
06:15:49 (8668): app exit status: 0x16
06:15:49 (8668): 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: 12393365 bytes.
Dumping objects ->
{3835566} normal block at 0x000001C7BC9BAF20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835555} normal block at 0x000001C7BC9BA510, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835544} normal block at 0x000001C7BC9BAAC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835533} normal block at 0x000001C7BC9BA200, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835522} normal block at 0x000001C7BC9BA820, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835491} normal block at 0x000001C7BC9EC8F0, 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) : {3835478} normal block at 0x000001C7BACEF3A0, 8 bytes long.
Data: < Ȃ > 00 00 12 BB C7 01 00 00
{3833951} normal block at 0x000001C7BACEF8F0, 8 bytes long.
Data: < Œ›¼Ç > 80 8C 9B BC C7 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001C7BACF1690, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C7BACE6BE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001C7BACF52A0, 16 bytes long.
Data: <ÈJ켂 > C8 4A CF BA C7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C7BACF5570, 16 bytes long.
Data: < J켂 > A0 4A CF BA C7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C7BACF08C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001C7BACF5AC0, 16 bytes long.
Data: <xJ켂 > 78 4A CF BA C7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C7BACF4DA0, 16 bytes long.
Data: <PJ켂 > 50 4A CF BA C7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C7BACF4F80, 16 bytes long.
Data: <(J켂 > 28 4A CF BA C7 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C7BACF4D00, 16 bytes long.
Data: < J켂 > 00 4A CF BA C7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C7BACF3230, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001C7BACF5660, 16 bytes long.
Data: <8é뼂 > 38 E9 CE BA C7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C7BACF0380, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001C7BACF4EE0, 16 bytes long.
Data: < é뼂 > 10 E9 CE BA C7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C7BACF5A70, 16 bytes long.
Data: <èè뼂 > E8 E8 CE BA C7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C7BACF5A20, 16 bytes long.
Data: <ˏ뼂 > C0 E8 CE BA C7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C7BACF5480, 16 bytes long.
Data: < è뼂 > 98 E8 CE BA C7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C7BACF4E90, 16 bytes long.
Data: <pè뼂 > 70 E8 CE BA C7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C7BACF4E40, 16 bytes long.
Data: <Hè뼂 > 48 E8 CE BA C7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C7BACF0740, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001C7BACF5980, 16 bytes long.
Data: < è뼂 > 20 E8 CE BA C7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C7BACEE820, 320 bytes long.
Data: < Y켂 @ 켂 > 80 59 CF BA C7 01 00 00 40 07 CF BA C7 01 00 00
{271} normal block at 0x000001C7BACF5430, 16 bytes long.
Data: <àI켂 > E0 49 CF BA C7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C7BACF4C60, 16 bytes long.
Data: <¸I켂 > B8 49 CF BA C7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C7BACEFD80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001C7BACF5930, 16 bytes long.
Data: < I켂 > 90 49 CF BA C7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C7BACEFC60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001C7BACF53E0, 16 bytes long.
Data: <ØH켂 > D8 48 CF BA C7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C7BACF4F30, 16 bytes long.
Data: <°H켂 > B0 48 CF BA C7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C7BACF5610, 16 bytes long.
Data: < H켂 > 88 48 CF BA C7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C7BACF4CB0, 16 bytes long.
Data: <`H켂 > 60 48 CF BA C7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C7BACF59D0, 16 bytes long.
Data: <8H켂 > 38 48 CF BA C7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C7BACEEEA0, 16 bytes long.
Data: < H켂 > 10 48 CF BA C7 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C7BACEF4E0, 16 bytes long.
Data: <`-켂 > 60 2D CF BA C7 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C7BACF2D60, 40 bytes long.
Data: <àô뼂 ðÈž¼Ç > E0 F4 CE BA C7 01 00 00 F0 C8 9E BC C7 01 00 00
{257} normal block at 0x000001C7BACEED60, 16 bytes long.
Data: <ðG켂 > F0 47 CF BA C7 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C7BACEF490, 16 bytes long.
Data: <ÈG켂 > C8 47 CF BA C7 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001C7BACEFC00, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001C7BACEF440, 16 bytes long.
Data: < G켂 > A0 47 CF BA C7 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001C7BACF47A0, 992 bytes long.
Data: <@ô뼂 ü뼂 > 40 F4 CE BA C7 01 00 00 00 FC CE BA C7 01 00 00
{89} normal block at 0x000001C7BACEFB40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001C7BACEF9E0, 16 bytes long.
Data: <Ð-켂 > D0 2D CF BA C7 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001C7BACF2DD0, 40 bytes long.
Data: <àù뼂 @û뼂 > E0 F9 CE BA C7 01 00 00 40 FB CE BA C7 01 00 00
{66} normal block at 0x000001C7BACEF6C0, 16 bytes long.
Data: < êš ÷ > 80 EA 9A 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C7BACEF940, 16 bytes long.
Data: <@éš ÷ > 40 E9 9A 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C7BACEF2B0, 16 bytes long.
Data: <øW— ÷ > F8 57 97 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C7BACEEDB0, 16 bytes long.
Data: <ØW— ÷ > D8 57 97 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C7BACEF760, 16 bytes long.
Data: <P — ÷ > 50 04 97 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C7BACEF670, 16 bytes long.
Data: <0 — ÷ > 30 04 97 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C7BACEF620, 16 bytes long.
Data: <à — ÷ > E0 02 97 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C7BACEF1C0, 16 bytes long.
Data: < — ÷ > 10 04 97 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C7BACEF800, 16 bytes long.
Data: <p — ÷ > 70 04 97 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C7BACEF8A0, 16 bytes long.
Data: < À• ÷ > 18 C0 95 11 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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