Task 38643154
| Name | shp2_A26_A19_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8688_0 |
| Workunit | 31589766 |
| Created | 7 May 2026, 10:49:36 UTC |
| Sent | 7 May 2026, 10:50:08 UTC |
| Report deadline | 12 May 2026, 10:50:08 UTC |
| Received | 7 May 2026, 12:07:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 585486 |
| Run time | 1 hours 15 min 27 sec |
| CPU time | 1 hours 14 min 6 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 21,380.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 731.26 MB |
| Peak swap size | 7.04 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:51:53 (25876): wrapper (7.9.26016): starting
05:51:53 (25876): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A19_0.pdb
QB_A26_A19_0.xml
QB_A26_A19.inpcrd
QB_A26_A19_input.yaml
QB_A26_A19.pdb
QB_A26_A19.prmtop
QB_A26_A19_sys.xml
run.bat
run.sh
05:51:56 (25876): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:51:56 (25876): 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\15\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\15\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\15\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\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\15\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\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
07:05:45 (25876): C:/Windows/system32/cmd.exe exited; CPU time 4446.000000
07:05:45 (25876): app exit status: 0x16
07:05:45 (25876): 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: 87758495 bytes.
Dumping objects ->
{3835263} normal block at 0x0000019371DBD730, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835252} normal block at 0x00000193700E52C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835241} normal block at 0x00000193700E5090, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835230} normal block at 0x00000193700E5640, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835219} normal block at 0x00000193700E5790, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835188} normal block at 0x0000019371E0A470, 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) : {3835175} normal block at 0x00000193700DE170, 8 bytes long.
Data: < Up“ > 00 00 55 70 93 01 00 00
{3833961} normal block at 0x00000193700DDEA0, 8 bytes long.
Data: <°äáq“ > B0 E4 E1 71 93 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000193700D15C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000193700D27A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000193700E6420, 16 bytes long.
Data: < o p“ > 88 6F 0E 70 93 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000193700E6240, 16 bytes long.
Data: <`o p“ > 60 6F 0E 70 93 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000193700DFEA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x00000193700E5CF0, 16 bytes long.
Data: <8o p“ > 38 6F 0E 70 93 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000193700E67E0, 16 bytes long.
Data: < o p“ > 10 6F 0E 70 93 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000193700E6470, 16 bytes long.
Data: <èn p“ > E8 6E 0E 70 93 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000193700E5FC0, 16 bytes long.
Data: <Àn p“ > C0 6E 0E 70 93 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000193700E53A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000193700E6880, 16 bytes long.
Data: <¨õ p“ > A8 F5 0C 70 93 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000193700E0080, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000193700E66F0, 16 bytes long.
Data: < õ p“ > 80 F5 0C 70 93 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000193700E69C0, 16 bytes long.
Data: <Xõ p“ > 58 F5 0C 70 93 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000193700E6830, 16 bytes long.
Data: <0õ p“ > 30 F5 0C 70 93 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000193700E6010, 16 bytes long.
Data: < õ p“ > 08 F5 0C 70 93 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000193700E5D40, 16 bytes long.
Data: <àô p“ > E0 F4 0C 70 93 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000193700E6150, 16 bytes long.
Data: <¸ô p“ > B8 F4 0C 70 93 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000193700DFE40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000193700E6060, 16 bytes long.
Data: < ô p“ > 90 F4 0C 70 93 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000193700CF490, 320 bytes long.
Data: <`` p“ @þ p“ > 60 60 0E 70 93 01 00 00 40 FE 0D 70 93 01 00 00
{276} normal block at 0x00000193700E6A10, 16 bytes long.
Data: < n p“ > A0 6E 0E 70 93 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000193700E62E0, 16 bytes long.
Data: <xn p“ > 78 6E 0E 70 93 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000193700DFCC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000193700E5F70, 16 bytes long.
Data: <Pn p“ > 50 6E 0E 70 93 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000193700E0440, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000193700E5CA0, 16 bytes long.
Data: < m p“ > 98 6D 0E 70 93 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000193700E66A0, 16 bytes long.
Data: <pm p“ > 70 6D 0E 70 93 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000193700E6BF0, 16 bytes long.
Data: <Hm p“ > 48 6D 0E 70 93 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000193700E68D0, 16 bytes long.
Data: < m p“ > 20 6D 0E 70 93 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000193700E5E80, 16 bytes long.
Data: <øl p“ > F8 6C 0E 70 93 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000193700E6790, 16 bytes long.
Data: <Ðl p“ > D0 6C 0E 70 93 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000193700E6560, 16 bytes long.
Data: <0S p“ > 30 53 0E 70 93 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000193700E5330, 40 bytes long.
Data: <`e p“ p¤àq“ > 60 65 0E 70 93 01 00 00 70 A4 E0 71 93 01 00 00
{262} normal block at 0x00000193700E5F20, 16 bytes long.
Data: <°l p“ > B0 6C 0E 70 93 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000193700E5E30, 16 bytes long.
Data: < l p“ > 88 6C 0E 70 93 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000193700DFAE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000193700E6740, 16 bytes long.
Data: <`l p“ > 60 6C 0E 70 93 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000193700E6C60, 992 bytes long.
Data: <@g p“ àú p“ > 40 67 0E 70 93 01 00 00 E0 FA 0D 70 93 01 00 00
{94} normal block at 0x00000193700DFBA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000193700DE1C0, 16 bytes long.
Data: <pæ p“ > 70 E6 0C 70 93 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000193700CE670, 40 bytes long.
Data: <Àá p“  û p“ > C0 E1 0D 70 93 01 00 00 A0 FB 0D 70 93 01 00 00
{71} normal block at 0x00000193700DDDB0, 16 bytes long.
Data: < êýgö > 80 EA FD 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000193700DD5E0, 16 bytes long.
Data: <@éýgö > 40 E9 FD 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000193700DD860, 16 bytes long.
Data: <øWúgö > F8 57 FA 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000193700DD900, 16 bytes long.
Data: <ØWúgö > D8 57 FA 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000193700DDD60, 16 bytes long.
Data: <P úgö > 50 04 FA 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000193700DE2B0, 16 bytes long.
Data: <0 úgö > 30 04 FA 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000193700DD770, 16 bytes long.
Data: <à úgö > E0 02 FA 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000193700DD680, 16 bytes long.
Data: < úgö > 10 04 FA 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000193700DD8B0, 16 bytes long.
Data: <p úgö > 70 04 FA 67 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000193700DDD10, 16 bytes long.
Data: < Àøgö > 18 C0 F8 67 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra