Task 38627591
| Name | cdk8_A07_A15_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND6475_2 |
| Workunit | 31577234 |
| Created | 24 Apr 2026, 12:26:54 UTC |
| Sent | 24 Apr 2026, 12:28:15 UTC |
| Report deadline | 29 Apr 2026, 12:28:15 UTC |
| Received | 24 Apr 2026, 13:32:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 621314 |
| Run time | 4 min 33 sec |
| CPU time | 1 min 46 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 10,603.18 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 747.54 MB |
| Peak swap size | 5.39 GB |
| Peak disk usage | 4.02 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>
08:28:42 (32452): wrapper (7.9.26016): starting
08:28:42 (32452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
08:28:46 (32452): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:28:46 (32452): 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:\DataDirectory\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:\DataDirectory\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:\DataDirectory\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\DataDirectory\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\DataDirectory\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\DataDirectory\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\DataDirectory\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\DataDirectory\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\DataDirectory\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\DataDirectory\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\DataDirectory\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
08:31:13 (32452): C:/Windows/system32/cmd.exe exited; CPU time 106.484375
08:31:13 (32452): app exit status: 0x16
08:31:13 (32452): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 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: 2537261 bytes.
Dumping objects ->
{3835196} normal block at 0x000002B0BD910FB0, 48 bytes long.
Data: <PATH=E:\DataDire> 50 41 54 48 3D 45 3A 5C 44 61 74 61 44 69 72 65
{3835185} normal block at 0x000002B0BDA53CB0, 32 bytes long.
Data: <HOME=E:\DataDire> 48 4F 4D 45 3D 45 3A 5C 44 61 74 61 44 69 72 65
{3835174} normal block at 0x000002B0BDA54310, 32 bytes long.
Data: <TMP=E:\DataDirec> 54 4D 50 3D 45 3A 5C 44 61 74 61 44 69 72 65 63
{3835163} normal block at 0x000002B0BDA53890, 32 bytes long.
Data: <TEMP=E:\DataDire> 54 45 4D 50 3D 45 3A 5C 44 61 74 61 44 69 72 65
{3835152} normal block at 0x000002B0BDA53A70, 32 bytes long.
Data: <TMPDIR=E:\DataDi> 54 4D 50 44 49 52 3D 45 3A 5C 44 61 74 61 44 69
{3835121} normal block at 0x000002B0BD910E60, 48 bytes long.
Data: <PATH=E:\DataDire> 50 41 54 48 3D 45 3A 5C 44 61 74 61 44 69 72 65
..\api\boinc_api.cpp(309) : {3835108} normal block at 0x000002B0BBDC6B20, 8 bytes long.
Data: < Ú»° > 00 00 DA BB B0 02 00 00
{3833951} normal block at 0x000002B0BBDC6D50, 8 bytes long.
Data: < ¦½° > 20 17 A6 BD B0 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002B0BBDD1050, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002B0BBDBB960, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000002B0BBDD2630, 16 bytes long.
Data: < BÝ»° > 98 42 DD BB B0 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002B0BBDD2220, 16 bytes long.
Data: <pBÝ»° > 70 42 DD BB B0 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002B0BBDCD310, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000002B0BBDD2E50, 16 bytes long.
Data: <HBÝ»° > 48 42 DD BB B0 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002B0BBDD2130, 16 bytes long.
Data: < BÝ»° > 20 42 DD BB B0 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002B0BBDD2DB0, 16 bytes long.
Data: <øAÝ»° > F8 41 DD BB B0 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002B0BBDD2EF0, 16 bytes long.
Data: <ÐAÝ»° > D0 41 DD BB B0 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002B0BBDCBA50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000002B0BBDD2D60, 16 bytes long.
Data: <x_Û»° > 78 5F DB BB B0 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002B0BBDCD250, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000002B0BBDD2C20, 16 bytes long.
Data: <P_Û»° > 50 5F DB BB B0 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002B0BBDD2A90, 16 bytes long.
Data: <(_Û»° > 28 5F DB BB B0 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002B0BBDD20E0, 16 bytes long.
Data: < _Û»° > 00 5F DB BB B0 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002B0BBDD2A40, 16 bytes long.
Data: <Ø^Û»° > D8 5E DB BB B0 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002B0BBDD2950, 16 bytes long.
Data: <°^Û»° > B0 5E DB BB B0 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002B0BBDD2090, 16 bytes long.
Data: < ^Û»° > 88 5E DB BB B0 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002B0BBDCD130, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000002B0BBDD2E00, 16 bytes long.
Data: <`^Û»° > 60 5E DB BB B0 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002B0BBDB5E60, 320 bytes long.
Data: < .Ý»° 0ÑÜ»° > 00 2E DD BB B0 02 00 00 30 D1 DC BB B0 02 00 00
{271} normal block at 0x000002B0BBDD21D0, 16 bytes long.
Data: <°AÝ»° > B0 41 DD BB B0 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002B0BBDD29F0, 16 bytes long.
Data: < AÝ»° > 88 41 DD BB B0 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002B0BBDCD5B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000002B0BBDD2040, 16 bytes long.
Data: <`AÝ»° > 60 41 DD BB B0 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002B0BBDCDA30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000002B0BBDD27C0, 16 bytes long.
Data: <¨@Ý»° > A8 40 DD BB B0 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002B0BBDD2400, 16 bytes long.
Data: < @Ý»° > 80 40 DD BB B0 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002B0BBDD2C70, 16 bytes long.
Data: <X@Ý»° > 58 40 DD BB B0 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002B0BBDD2720, 16 bytes long.
Data: <0@Ý»° > 30 40 DD BB B0 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002B0BBDD23B0, 16 bytes long.
Data: < @Ý»° > 08 40 DD BB B0 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002B0BBDD2CC0, 16 bytes long.
Data: <à?Ý»° > E0 3F DD BB B0 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002B0BBDD29A0, 16 bytes long.
Data: < »Ü»° > A0 BB DC BB B0 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002B0BBDCBBA0, 40 bytes long.
Data: < )Ý»° ` ‘½° > A0 29 DD BB B0 02 00 00 60 0E 91 BD B0 02 00 00
{257} normal block at 0x000002B0BBDD2B30, 16 bytes long.
Data: <À?Ý»° > C0 3F DD BB B0 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002B0BBDD2540, 16 bytes long.
Data: < ?Ý»° > 98 3F DD BB B0 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002B0BBDCCE90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000002B0BBDD2D10, 16 bytes long.
Data: <p?Ý»° > 70 3F DD BB B0 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002B0BBDD3F70, 992 bytes long.
Data: < -Ý»° ÎÜ»° > 10 2D DD BB B0 02 00 00 90 CE DC BB B0 02 00 00
{89} normal block at 0x000002B0BBDCD8B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000002B0BBDC74D0, 16 bytes long.
Data: <ÀºÜ»° > C0 BA DC BB B0 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000002B0BBDCBAC0, 40 bytes long.
Data: <ÐtÜ»° °ØÜ»° > D0 74 DC BB B0 02 00 00 B0 D8 DC BB B0 02 00 00
{66} normal block at 0x000002B0BBDC6F30, 16 bytes long.
Data: < êñd÷ > 80 EA F1 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002B0BBDC6A80, 16 bytes long.
Data: <@éñd÷ > 40 E9 F1 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002B0BBDC6A30, 16 bytes long.
Data: <øWîd÷ > F8 57 EE 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002B0BBDC72A0, 16 bytes long.
Data: <ØWîd÷ > D8 57 EE 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002B0BBDC6760, 16 bytes long.
Data: <P îd÷ > 50 04 EE 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002B0BBDC70C0, 16 bytes long.
Data: <0 îd÷ > 30 04 EE 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002B0BBDC6D00, 16 bytes long.
Data: <à îd÷ > E0 02 EE 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002B0BBDC6C10, 16 bytes long.
Data: < îd÷ > 10 04 EE 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002B0BBDC6990, 16 bytes long.
Data: <p îd÷ > 70 04 EE 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002B0BBDC7340, 16 bytes long.
Data: < Àìd÷ > 18 C0 EC 64 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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