Task 38635579
| Name | MCL1_RE_A29_A01_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1_RE-3-6-RND8869_0 |
| Workunit | 31583991 |
| Created | 28 Apr 2026, 14:28:33 UTC |
| Sent | 28 Apr 2026, 14:28:34 UTC |
| Report deadline | 3 May 2026, 14:28:34 UTC |
| Received | 29 Apr 2026, 21:16:58 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 610880 |
| Run time | 3 hours 17 min 50 sec |
| CPU time | 3 hours 17 min 50 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 8,879.47 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 462.04 MB |
| Peak swap size | 12.48 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
20:08:26 (26720): wrapper (7.9.26016): starting
20:08:26 (26720): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
20:08:27 (26720): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:08:27 (26720): 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 'E:\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 'E:\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 "E:\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\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
23:16:31 (26720): C:/Windows/system32/cmd.exe exited; CPU time 11870.734375
23:16:31 (26720): app exit status: 0x16
23:16:31 (26720): called boinc_finish(195)
0 bytes in 0 Free Blocks.
376 bytes in 8 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: 152186163 bytes.
Dumping objects ->
{3835314} normal block at 0x000001C072A67E30, 48 bytes long.
Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835303} normal block at 0x000001C072A667B0, 32 bytes long.
Data: <HOME=E:\BOINC\sl> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835292} normal block at 0x000001C072A66A50, 32 bytes long.
Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835281} normal block at 0x000001C072A66990, 32 bytes long.
Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835270} normal block at 0x000001C072A665D0, 32 bytes long.
Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C
{3835239} normal block at 0x000001C070CF35B0, 48 bytes long.
Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835228} normal block at 0x000001C072A2C060, 100 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835225} normal block at 0x000001C070CED960, 8 bytes long.
Data: < ËpÀ > 00 00 CB 70 C0 01 00 00
{3834578} normal block at 0x000001C072A2CF60, 100 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000001C070CED280, 8 bytes long.
Data: <0k¦rÀ > 30 6B A6 72 C0 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C070CE1F40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C070CDEF20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001C070CF52A0, 16 bytes long.
Data: <èdÏpÀ > E8 64 CF 70 C0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C070CF5DE0, 16 bytes long.
Data: <ÀdÏpÀ > C0 64 CF 70 C0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C070CF1140, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001C070CF5250, 16 bytes long.
Data: < dÏpÀ > 98 64 CF 70 C0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C070CF6150, 16 bytes long.
Data: <pdÏpÀ > 70 64 CF 70 C0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C070CF5A20, 16 bytes long.
Data: <HdÏpÀ > 48 64 CF 70 C0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C070CF5390, 16 bytes long.
Data: < dÏpÀ > 20 64 CF 70 C0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C070CF3850, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001C070CF5D40, 16 bytes long.
Data: <(ÅÍpÀ > 28 C5 CD 70 C0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C070CF04E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001C070CF6100, 16 bytes long.
Data: < ÅÍpÀ > 00 C5 CD 70 C0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C070CF5200, 16 bytes long.
Data: <ØÄÍpÀ > D8 C4 CD 70 C0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C070CF6060, 16 bytes long.
Data: <°ÄÍpÀ > B0 C4 CD 70 C0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C070CF5610, 16 bytes long.
Data: < ÄÍpÀ > 88 C4 CD 70 C0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C070CF6010, 16 bytes long.
Data: <`ÄÍpÀ > 60 C4 CD 70 C0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C070CF59D0, 16 bytes long.
Data: <8ÄÍpÀ > 38 C4 CD 70 C0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C070CF0840, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001C070CF5CF0, 16 bytes long.
Data: < ÄÍpÀ > 10 C4 CD 70 C0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C070CDC410, 320 bytes long.
Data: <ð\ÏpÀ @ ÏpÀ > F0 5C CF 70 C0 01 00 00 40 08 CF 70 C0 01 00 00
{274} normal block at 0x000001C070CF5FC0, 16 bytes long.
Data: < dÏpÀ > 00 64 CF 70 C0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C070CF5F20, 16 bytes long.
Data: <ØcÏpÀ > D8 63 CF 70 C0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C070CF0900, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001C070CF5BB0, 16 bytes long.
Data: <°cÏpÀ > B0 63 CF 70 C0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C070CF0FC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001C070CF5ED0, 16 bytes long.
Data: <øbÏpÀ > F8 62 CF 70 C0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C070CF5480, 16 bytes long.
Data: <ÐbÏpÀ > D0 62 CF 70 C0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C070CF5890, 16 bytes long.
Data: <¨bÏpÀ > A8 62 CF 70 C0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C070CF5CA0, 16 bytes long.
Data: < bÏpÀ > 80 62 CF 70 C0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C070CF5C50, 16 bytes long.
Data: <XbÏpÀ > 58 62 CF 70 C0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C070CF55C0, 16 bytes long.
Data: <0bÏpÀ > 30 62 CF 70 C0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C070CF5520, 16 bytes long.
Data: <à7ÏpÀ > E0 37 CF 70 C0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C070CF37E0, 40 bytes long.
Data: < UÏpÀ °5ÏpÀ > 20 55 CF 70 C0 01 00 00 B0 35 CF 70 C0 01 00 00
{260} normal block at 0x000001C070CF5B60, 16 bytes long.
Data: < bÏpÀ > 10 62 CF 70 C0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C070CF60B0, 16 bytes long.
Data: <èaÏpÀ > E8 61 CF 70 C0 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C070CF10E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001C070CF5430, 16 bytes long.
Data: <ÀaÏpÀ > C0 61 CF 70 C0 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C070CF61C0, 992 bytes long.
Data: <0TÏpÀ à ÏpÀ > 30 54 CF 70 C0 01 00 00 E0 10 CF 70 C0 01 00 00
{92} normal block at 0x000001C070CF0C60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001C070CED190, 16 bytes long.
Data: <p7ÏpÀ > 70 37 CF 70 C0 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001C070CF3770, 40 bytes long.
Data: < ÑÎpÀ ` ÏpÀ > 90 D1 CE 70 C0 01 00 00 60 0C CF 70 C0 01 00 00
{69} normal block at 0x000001C070CED140, 16 bytes long.
Data: < êè;÷ > 80 EA E8 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C070CEDAA0, 16 bytes long.
Data: <@éè;÷ > 40 E9 E8 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C070CECD30, 16 bytes long.
Data: <øWå;÷ > F8 57 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C070CED2D0, 16 bytes long.
Data: <ØWå;÷ > D8 57 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C070CED410, 16 bytes long.
Data: <P å;÷ > 50 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C070CECC40, 16 bytes long.
Data: <0 å;÷ > 30 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C070CED3C0, 16 bytes long.
Data: <à å;÷ > E0 02 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C070CED820, 16 bytes long.
Data: < å;÷ > 10 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C070CEDA00, 16 bytes long.
Data: <p å;÷ > 70 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C070CED230, 16 bytes long.
Data: < Àã;÷ > 18 C0 E3 3B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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