Task 38619621
| Name | MCL1_A35_A29_r0_5-QUICO_ATM_OpenFF_MCL1-1-6-RND8250_0 |
| Workunit | 31570957 |
| Created | 19 Apr 2026, 0:02:57 UTC |
| Sent | 19 Apr 2026, 0:02:58 UTC |
| Report deadline | 24 Apr 2026, 0:02:58 UTC |
| Received | 19 Apr 2026, 5:04:06 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 603186 |
| Run time | 2 hours 12 min 18 sec |
| CPU time | 2 hours 1 min 46 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 24,125.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 511.82 MB |
| Peak swap size | 9.58 GB |
| Peak disk usage | 3.47 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
El sistema operativo no puede ejecutar (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:51:36 (9860): wrapper (7.9.26016): starting
04:51:36 (9860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A29_0.pdb
QB_A35_A29_0.xml
QB_A35_A29.inpcrd
QB_A35_A29_input.yaml
QB_A35_A29.pdb
QB_A35_A29.prmtop
QB_A35_A29_sys.xml
run.bat
run.sh
04:51:44 (9860): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:51:44 (9860): 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
07:02:32 (9860): C:/Windows/system32/cmd.exe exited; CPU time 7306.125000
07:02:32 (9860): app exit status: 0x16
07:02:32 (9860): 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: 97715137 bytes.
Dumping objects ->
{3835246} normal block at 0x0000018893295DF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835235} normal block at 0x0000018893295D80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x0000018893295C30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835213} normal block at 0x0000018893295B50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835202} normal block at 0x0000018893295AE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835171} normal block at 0x00000188950A6500, 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) : {3835158} normal block at 0x000001889328D980, 8 bytes long.
Data: < ’“ > 00 00 92 93 88 01 00 00
{3833963} normal block at 0x000001889328D700, 8 bytes long.
Data: < Ö'“ > 90 D6 27 93 88 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000018893280F80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000018893281A50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x00000188932948B0, 16 bytes long.
Data: <Èe)“ > C8 65 29 93 88 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000018893294DB0, 16 bytes long.
Data: < e)“ > A0 65 29 93 88 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000018893291270, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000018893294BD0, 16 bytes long.
Data: <xe)“ > 78 65 29 93 88 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000018893295210, 16 bytes long.
Data: <Pe)“ > 50 65 29 93 88 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000018893294860, 16 bytes long.
Data: <(e)“ > 28 65 29 93 88 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000018893295580, 16 bytes long.
Data: < e)“ > 00 65 29 93 88 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000018893295BC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x00000188932954E0, 16 bytes long.
Data: <è((“ > E8 28 28 93 88 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000018893291570, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000018893294B80, 16 bytes long.
Data: <À((“ > C0 28 28 93 88 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000018893295300, 16 bytes long.
Data: < ((“ > 98 28 28 93 88 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000188932950D0, 16 bytes long.
Data: <p((“ > 70 28 28 93 88 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000018893294AE0, 16 bytes long.
Data: <H((“ > 48 28 28 93 88 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000018893294D60, 16 bytes long.
Data: < ((“ > 20 28 28 93 88 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000188932951C0, 16 bytes long.
Data: <ø'(“ > F8 27 28 93 88 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018893291450, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000018893295530, 16 bytes long.
Data: <Ð'(“ > D0 27 28 93 88 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000188932827D0, 320 bytes long.
Data: <0U)“ P )“ > 30 55 29 93 88 01 00 00 50 14 29 93 88 01 00 00
{277} normal block at 0x00000188932953F0, 16 bytes long.
Data: <àd)“ > E0 64 29 93 88 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000018893294810, 16 bytes long.
Data: <¸d)“ > B8 64 29 93 88 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000018893290970, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000018893295170, 16 bytes long.
Data: < d)“ > 90 64 29 93 88 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000018893290A90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000018893295080, 16 bytes long.
Data: <Øc)“ > D8 63 29 93 88 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000018893294D10, 16 bytes long.
Data: <°c)“ > B0 63 29 93 88 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000018893295030, 16 bytes long.
Data: < c)“ > 88 63 29 93 88 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018893294FE0, 16 bytes long.
Data: <`c)“ > 60 63 29 93 88 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000018893295620, 16 bytes long.
Data: <8c)“ > 38 63 29 93 88 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000188932952B0, 16 bytes long.
Data: < c)“ > 10 63 29 93 88 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000018893295350, 16 bytes long.
Data: < `)“ > 90 60 29 93 88 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000018893296090, 40 bytes long.
Data: <PS)“ e • > 50 53 29 93 88 01 00 00 00 65 0A 95 88 01 00 00
{263} normal block at 0x0000018893295260, 16 bytes long.
Data: <ðb)“ > F0 62 29 93 88 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000018893294F90, 16 bytes long.
Data: <Èb)“ > C8 62 29 93 88 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000188932913F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000018893294EA0, 16 bytes long.
Data: < b)“ > A0 62 29 93 88 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000188932962A0, 992 bytes long.
Data: < N)“ ð )“ > A0 4E 29 93 88 01 00 00 F0 13 29 93 88 01 00 00
{95} normal block at 0x0000018893291690, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001889328D5C0, 16 bytes long.
Data: <Ðí'“ > D0 ED 27 93 88 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001889327EDD0, 40 bytes long.
Data: <ÀÕ(“ )“ > C0 D5 28 93 88 01 00 00 90 16 29 93 88 01 00 00
{72} normal block at 0x000001889328D520, 16 bytes long.
Data: < ê  ÷ > 80 EA 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001889328D9D0, 16 bytes long.
Data: <@é  ÷ > 40 E9 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001889328D110, 16 bytes long.
Data: <øW  ÷ > F8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001889328D7A0, 16 bytes long.
Data: <ØW  ÷ > D8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001889328D0C0, 16 bytes long.
Data: <P  ÷ > 50 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001889328DBB0, 16 bytes long.
Data: <0  ÷ > 30 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001889328D4D0, 16 bytes long.
Data: <à  ÷ > E0 02 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001889328DED0, 16 bytes long.
Data: <  ÷ > 10 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001889328CFD0, 16 bytes long.
Data: <p  ÷ > 70 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001889328DE80, 16 bytes long.
Data: < À  ÷ > 18 C0 18 A0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra