Task 38643274
| Name | shp2_A10_A23_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9705_3 |
| Workunit | 31589639 |
| Created | 7 May 2026, 11:48:24 UTC |
| Sent | 7 May 2026, 11:48:30 UTC |
| Report deadline | 12 May 2026, 11:48:30 UTC |
| Received | 10 May 2026, 8:02:43 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 573760 |
| Run time | 5 min 51 sec |
| CPU time | 3 min 10 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,493.59 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 706.07 MB |
| Peak swap size | 3.79 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:56:43 (22612): wrapper (7.9.26016): starting
10:56:43 (22612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A23_0.pdb
QB_A10_A23_0.xml
QB_A10_A23.inpcrd
QB_A10_A23_input.yaml
QB_A10_A23.pdb
QB_A10_A23.prmtop
QB_A10_A23_sys.xml
run.bat
run.sh
10:56:47 (22612): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:56:47 (22612): 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 'D:\BoincData\slots\1\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 'D:\BoincData\slots\1\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 "D:\BoincData\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BoincData\slots\1\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
11:00:39 (22612): C:/Windows/system32/cmd.exe exited; CPU time 190.703125
11:00:39 (22612): app exit status: 0x16
11:00:39 (22612): called boinc_finish(195)
0 bytes in 0 Free Blocks.
458 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: 3083381 bytes.
Dumping objects ->
{3835452} normal block at 0x000001D0F62F7190, 48 bytes long.
Data: <PATH=D:\BoincDat> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 44 61 74
{3835441} normal block at 0x000001D0F6332A70, 32 bytes long.
Data: <HOME=D:\BoincDat> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 44 61 74
{3835430} normal block at 0x000001D0F63338B0, 32 bytes long.
Data: <TMP=D:\BoincData> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 61
{3835419} normal block at 0x000001D0F63328F0, 32 bytes long.
Data: <TEMP=D:\BoincDat> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 44 61 74
{3835408} normal block at 0x000001D0F6332650, 32 bytes long.
Data: <TMPDIR=D:\BoincD> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 44
{3835377} normal block at 0x000001D0F62F6DA0, 48 bytes long.
Data: <PATH=D:\BoincDat> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 44 61 74
{3835366} normal block at 0x000001D0F6341330, 141 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) : {3835363} normal block at 0x000001D0F4727230, 8 bytes long.
Data: < oôÐ > 00 00 6F F4 D0 01 00 00
{3834642} normal block at 0x000001D0F6340B10, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000001D0F4727730, 8 bytes long.
Data: <`‚3öÐ > 60 82 33 F6 D0 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D0F4730A30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D0F4715FB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001D0F4731E30, 16 bytes long.
Data: <¸AsôÐ > B8 41 73 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D0F4731D90, 16 bytes long.
Data: < AsôÐ > 90 41 73 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D0F472C590, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001D0F4732010, 16 bytes long.
Data: <hAsôÐ > 68 41 73 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D0F4731F70, 16 bytes long.
Data: <@AsôÐ > 40 41 73 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D0F4732470, 16 bytes long.
Data: < AsôÐ > 18 41 73 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D0F4731D40, 16 bytes long.
Data: <ð@sôÐ > F0 40 73 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D0F472DD10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001D0F4732420, 16 bytes long.
Data: <H_qôÐ > 48 5F 71 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D0F472B8D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001D0F4731F20, 16 bytes long.
Data: < _qôÐ > 20 5F 71 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D0F4732740, 16 bytes long.
Data: <ø^qôÐ > F8 5E 71 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D0F4731CF0, 16 bytes long.
Data: <Ð^qôÐ > D0 5E 71 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D0F47325B0, 16 bytes long.
Data: <¨^qôÐ > A8 5E 71 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D0F4732A10, 16 bytes long.
Data: < ^qôÐ > 80 5E 71 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D0F4732510, 16 bytes long.
Data: <X^qôÐ > 58 5E 71 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D0F472C0B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001D0F4732330, 16 bytes long.
Data: <0^qôÐ > 30 5E 71 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D0F4715E30, 320 bytes long.
Data: <0#sôÐ °ÀrôÐ > 30 23 73 F4 D0 01 00 00 B0 C0 72 F4 D0 01 00 00
{272} normal block at 0x000001D0F4732920, 16 bytes long.
Data: <Ð@sôÐ > D0 40 73 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D0F4731C00, 16 bytes long.
Data: <¨@sôÐ > A8 40 73 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D0F472C4D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001D0F4732380, 16 bytes long.
Data: < @sôÐ > 80 40 73 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D0F472BC30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001D0F4731DE0, 16 bytes long.
Data: <È?sôÐ > C8 3F 73 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D0F4731CA0, 16 bytes long.
Data: < ?sôÐ > A0 3F 73 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D0F47328D0, 16 bytes long.
Data: <x?sôÐ > 78 3F 73 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D0F47322E0, 16 bytes long.
Data: <P?sôÐ > 50 3F 73 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D0F4731ED0, 16 bytes long.
Data: <(?sôÐ > 28 3F 73 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D0F4731B10, 16 bytes long.
Data: < ?sôÐ > 00 3F 73 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D0F47321F0, 16 bytes long.
Data: <@ßrôÐ > 40 DF 72 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D0F472DF40, 40 bytes long.
Data: <ð!sôÐ  m/öÐ > F0 21 73 F4 D0 01 00 00 A0 6D 2F F6 D0 01 00 00
{258} normal block at 0x000001D0F4732560, 16 bytes long.
Data: <à>sôÐ > E0 3E 73 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D0F47321A0, 16 bytes long.
Data: <¸>sôÐ > B8 3E 73 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001D0F472C710, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001D0F4732150, 16 bytes long.
Data: < >sôÐ > 90 3E 73 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001D0F4733E90, 992 bytes long.
Data: <P!sôÐ ÇrôÐ > 50 21 73 F4 D0 01 00 00 10 C7 72 F4 D0 01 00 00
{90} normal block at 0x000001D0F472C110, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001D0F4727140, 16 bytes long.
Data: <PÛrôÐ > 50 DB 72 F4 D0 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001D0F472DB50, 40 bytes long.
Data: <@qrôÐ ÁrôÐ > 40 71 72 F4 D0 01 00 00 10 C1 72 F4 D0 01 00 00
{67} normal block at 0x000001D0F4727690, 16 bytes long.
Data: < êÕ ÷ > 80 EA D5 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D0F47271E0, 16 bytes long.
Data: <@éÕ ÷ > 40 E9 D5 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D0F4726B50, 16 bytes long.
Data: <øWÒ ÷ > F8 57 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D0F47278C0, 16 bytes long.
Data: <ØWÒ ÷ > D8 57 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D0F4727640, 16 bytes long.
Data: <P Ò ÷ > 50 04 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D0F4726CE0, 16 bytes long.
Data: <0 Ò ÷ > 30 04 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D0F47272D0, 16 bytes long.
Data: <à Ò ÷ > E0 02 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D0F4726FB0, 16 bytes long.
Data: < Ò ÷ > 10 04 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D0F47269C0, 16 bytes long.
Data: <p Ò ÷ > 70 04 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001D0F4726F60, 16 bytes long.
Data: < ÀÐ ÷ > 18 C0 D0 05 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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