Task 38624849
| Name | cdk8_A07_A15_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND8153_0 |
| Workunit | 31575189 |
| Created | 23 Apr 2026, 8:39:27 UTC |
| Sent | 23 Apr 2026, 8:39:31 UTC |
| Report deadline | 28 Apr 2026, 8:39:31 UTC |
| Received | 23 Apr 2026, 8:43:12 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 601914 |
| Run time | 1 min 36 sec |
| CPU time | 48 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 21,378.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 752.93 MB |
| Peak swap size | 5.58 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:40:37 (77148): wrapper (7.9.26016): starting
10:40:37 (77148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
10:40:39 (77148): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:40:39 (77148): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
10:41:51 (77148): C:/Windows/system32/cmd.exe exited; CPU time 48.937500
10:41:51 (77148): app exit status: 0x16
10:41:51 (77148): 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: 1921571 bytes.
Dumping objects ->
{3835274} normal block at 0x0000013D46E444E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835263} normal block at 0x0000013D46E44160, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835252} normal block at 0x0000013D46E449B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835241} normal block at 0x0000013D46E44780, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835230} normal block at 0x0000013D45114F50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835199} normal block at 0x0000013D46DE8E10, 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) : {3835186} normal block at 0x0000013D4510D990, 8 bytes long.
Data: < E= > 00 00 0C 45 3D 01 00 00
{3833965} normal block at 0x0000013D4510D8A0, 8 bytes long.
Data: < Ú E= > 20 DA 0F 45 3D 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000013D45100F50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000013D45102920, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x0000013D45116890, 16 bytes long.
Data: <hm E= > 68 6D 11 45 3D 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000013D45116020, 16 bytes long.
Data: <@m E= > 40 6D 11 45 3D 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000013D451101C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x0000013D451164D0, 16 bytes long.
Data: < m E= > 18 6D 11 45 3D 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000013D45115E40, 16 bytes long.
Data: <ðl E= > F0 6C 11 45 3D 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000013D45115A80, 16 bytes long.
Data: <Èl E= > C8 6C 11 45 3D 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000013D451160C0, 16 bytes long.
Data: < l E= > A0 6C 11 45 3D 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000013D45115570, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000013D45115DF0, 16 bytes long.
Data: <xõ E= > 78 F5 0F 45 3D 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000013D4510FB00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000013D45116480, 16 bytes long.
Data: <Põ E= > 50 F5 0F 45 3D 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000013D45116070, 16 bytes long.
Data: <(õ E= > 28 F5 0F 45 3D 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000013D45116840, 16 bytes long.
Data: < õ E= > 00 F5 0F 45 3D 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000013D45115B20, 16 bytes long.
Data: <Øô E= > D8 F4 0F 45 3D 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000013D45115CB0, 16 bytes long.
Data: <°ô E= > B0 F4 0F 45 3D 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000013D45116430, 16 bytes long.
Data: < ô E= > 88 F4 0F 45 3D 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000013D4510F860, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x0000013D451167F0, 16 bytes long.
Data: <`ô E= > 60 F4 0F 45 3D 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000013D450FF460, 320 bytes long.
Data: <ðg E= `ø E= > F0 67 11 45 3D 01 00 00 60 F8 10 45 3D 01 00 00
{278} normal block at 0x0000013D45115C10, 16 bytes long.
Data: < l E= > 80 6C 11 45 3D 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000013D45115FD0, 16 bytes long.
Data: <Xl E= > 58 6C 11 45 3D 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000013D45110160, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000013D451163E0, 16 bytes long.
Data: <0l E= > 30 6C 11 45 3D 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000013D4510FB60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x0000013D45115DA0, 16 bytes long.
Data: <xk E= > 78 6B 11 45 3D 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000013D45116930, 16 bytes long.
Data: <Pk E= > 50 6B 11 45 3D 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000013D45116160, 16 bytes long.
Data: <(k E= > 28 6B 11 45 3D 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000013D45116390, 16 bytes long.
Data: < k E= > 00 6B 11 45 3D 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000013D45116340, 16 bytes long.
Data: <Øj E= > D8 6A 11 45 3D 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000013D45116980, 16 bytes long.
Data: <°j E= > B0 6A 11 45 3D 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000013D451167A0, 16 bytes long.
Data: <ÀO E= > C0 4F 11 45 3D 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000013D45114FC0, 40 bytes long.
Data: < g E= ŽÞF= > A0 67 11 45 3D 01 00 00 10 8E DE 46 3D 01 00 00
{264} normal block at 0x0000013D45115D50, 16 bytes long.
Data: < j E= > 90 6A 11 45 3D 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000013D45115C60, 16 bytes long.
Data: <hj E= > 68 6A 11 45 3D 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000013D45110040, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000013D451162F0, 16 bytes long.
Data: <@j E= > 40 6A 11 45 3D 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000013D45116A40, 992 bytes long.
Data: <ðb E= @ E= > F0 62 11 45 3D 01 00 00 40 00 11 45 3D 01 00 00
{96} normal block at 0x0000013D4510FAA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000013D4510D580, 16 bytes long.
Data: < Q E= > 10 51 11 45 3D 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000013D45115110, 40 bytes long.
Data: < Õ E=  ú E= > 80 D5 10 45 3D 01 00 00 A0 FA 10 45 3D 01 00 00
{73} normal block at 0x0000013D4510DE90, 16 bytes long.
Data: < êµ×÷ > 80 EA B5 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000013D4510DE40, 16 bytes long.
Data: <@éµ×÷ > 40 E9 B5 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000013D4510D490, 16 bytes long.
Data: <øW ×÷ > F8 57 B2 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000013D4510D440, 16 bytes long.
Data: <ØW ×÷ > D8 57 B2 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000013D4510E160, 16 bytes long.
Data: <P ×÷ > 50 04 B2 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000013D4510D7B0, 16 bytes long.
Data: <0 ×÷ > 30 04 B2 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000013D4510D760, 16 bytes long.
Data: <à ×÷ > E0 02 B2 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000013D4510D620, 16 bytes long.
Data: < ×÷ > 10 04 B2 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000013D4510DDA0, 16 bytes long.
Data: <p ×÷ > 70 04 B2 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000013D4510DC60, 16 bytes long.
Data: < À°×÷ > 18 C0 B0 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra