Task 38613690
| Name | p38_A08_A06_r0_4-QUICO_ATM_OpenFF_p38-3-6-RND6914_0 |
| Workunit | 31566133 |
| Created | 17 Apr 2026, 0:10:05 UTC |
| Sent | 17 Apr 2026, 0:10:06 UTC |
| Report deadline | 22 Apr 2026, 0:10:06 UTC |
| Received | 17 Apr 2026, 1:01:06 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642029 |
| Run time | 49 min 17 sec |
| CPU time | 49 min 17 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 44,107.49 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 710.54 MB |
| Peak swap size | 6.96 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Il sistema operativo non pu� eseguire (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
02:10:58 (55052): wrapper (7.9.26016): starting
02:10:58 (55052): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
02:10:59 (55052): Library/usr/bin/tar.exe exited; CPU time 0.031250
02:10:59 (55052): 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\18\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\18\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\18\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\18\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\18\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\18\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
02:59:29 (55052): C:/Windows/system32/cmd.exe exited; CPU time 2957.687500
02:59:29 (55052): app exit status: 0x16
02:59:29 (55052): 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: 57271901 bytes.
Dumping objects ->
{3835526} normal block at 0x0000022257C296D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835515} normal block at 0x0000022257C28C50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835504} normal block at 0x0000022257C28DA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835493} normal block at 0x0000022257C294A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835482} normal block at 0x0000022257C28BE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835451} normal block at 0x00000222599880E0, 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) : {3835438} normal block at 0x0000022257BFE170, 8 bytes long.
Data: < X" > 00 00 0F 58 22 02 00 00
{3833971} normal block at 0x0000022257BFD680, 8 bytes long.
Data: <àؾW" > E0 D8 BE 57 22 02 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000022257BF1450, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000022257BF2240, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x0000022257C056A0, 16 bytes long.
Data: <8iÀW" > 38 69 C0 57 22 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000022257C05970, 16 bytes long.
Data: < iÀW" > 10 69 C0 57 22 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000022257BFFD90, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x0000022257C05D80, 16 bytes long.
Data: <èhÀW" > E8 68 C0 57 22 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000022257C06050, 16 bytes long.
Data: <ÀhÀW" > C0 68 C0 57 22 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000022257C06500, 16 bytes long.
Data: < hÀW" > 98 68 C0 57 22 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000022257C05650, 16 bytes long.
Data: <phÀW" > 70 68 C0 57 22 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000022257C03F40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x0000022257C06410, 16 bytes long.
Data: <8ô¾W" > 38 F4 BE 57 22 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000022257BFF8B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x0000022257C05B00, 16 bytes long.
Data: < ô¾W" > 10 F4 BE 57 22 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022257C06280, 16 bytes long.
Data: <èó¾W" > E8 F3 BE 57 22 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022257C06190, 16 bytes long.
Data: <Àó¾W" > C0 F3 BE 57 22 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022257C059C0, 16 bytes long.
Data: < ó¾W" > 98 F3 BE 57 22 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022257C057E0, 16 bytes long.
Data: <pó¾W" > 70 F3 BE 57 22 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022257C05CE0, 16 bytes long.
Data: <Hó¾W" > 48 F3 BE 57 22 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022257BFF7F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x0000022257C064B0, 16 bytes long.
Data: < ó¾W" > 20 F3 BE 57 22 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022257BEF320, 320 bytes long.
Data: <°dÀW" ð÷¿W" > B0 64 C0 57 22 02 00 00 F0 F7 BF 57 22 02 00 00
{281} normal block at 0x0000022257C065A0, 16 bytes long.
Data: <PhÀW" > 50 68 C0 57 22 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022257C05920, 16 bytes long.
Data: <(hÀW" > 28 68 C0 57 22 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022257BFFE50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x0000022257C05B50, 16 bytes long.
Data: < hÀW" > 00 68 C0 57 22 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022257BFF9D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x0000022257C06230, 16 bytes long.
Data: <HgÀW" > 48 67 C0 57 22 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022257C058D0, 16 bytes long.
Data: < gÀW" > 20 67 C0 57 22 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022257C05790, 16 bytes long.
Data: <øfÀW" > F8 66 C0 57 22 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022257C06370, 16 bytes long.
Data: <ÐfÀW" > D0 66 C0 57 22 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022257C063C0, 16 bytes long.
Data: <¨fÀW" > A8 66 C0 57 22 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022257C06460, 16 bytes long.
Data: < fÀW" > 80 66 C0 57 22 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022257C05880, 16 bytes long.
Data: <`>ÀW" > 60 3E C0 57 22 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022257C03E60, 40 bytes long.
Data: < XÀW" à Y" > 80 58 C0 57 22 02 00 00 E0 80 98 59 22 02 00 00
{267} normal block at 0x0000022257C05A10, 16 bytes long.
Data: <`fÀW" > 60 66 C0 57 22 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022257C06000, 16 bytes long.
Data: <8fÀW" > 38 66 C0 57 22 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022257BFF6D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x0000022257C05C90, 16 bytes long.
Data: < fÀW" > 10 66 C0 57 22 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022257C06610, 992 bytes long.
Data: < \ÀW" Ðö¿W" > 90 5C C0 57 22 02 00 00 D0 F6 BF 57 22 02 00 00
{99} normal block at 0x0000022257BFFFD0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x0000022257BFD720, 16 bytes long.
Data: < @ÀW" > 20 40 C0 57 22 02 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x0000022257C04020, 40 bytes long.
Data: < ׿W" Ðÿ¿W" > 20 D7 BF 57 22 02 00 00 D0 FF BF 57 22 02 00 00
{76} normal block at 0x0000022257BFDFE0, 16 bytes long.
Data: < êõ$÷ > 80 EA F5 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000022257BFDF90, 16 bytes long.
Data: <@éõ$÷ > 40 E9 F5 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000022257BFDEA0, 16 bytes long.
Data: <øWò$÷ > F8 57 F2 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000022257BFDF40, 16 bytes long.
Data: <ØWò$÷ > D8 57 F2 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000022257BFDD10, 16 bytes long.
Data: <P ò$÷ > 50 04 F2 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000022257BFD6D0, 16 bytes long.
Data: <0 ò$÷ > 30 04 F2 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000022257BFD5E0, 16 bytes long.
Data: <à ò$÷ > E0 02 F2 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022257BFDC20, 16 bytes long.
Data: < ò$÷ > 10 04 F2 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022257BFE120, 16 bytes long.
Data: <p ò$÷ > 70 04 F2 24 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022257BFD2C0, 16 bytes long.
Data: < Àð$÷ > 18 C0 F0 24 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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