Task 38643010
| Name | shp2_A08_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7603_0 |
| Workunit | 31589631 |
| Created | 7 May 2026, 10:36:29 UTC |
| Sent | 7 May 2026, 10:36:31 UTC |
| Report deadline | 12 May 2026, 10:36:31 UTC |
| Received | 7 May 2026, 10:53:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 638713 |
| Run time | 14 min |
| CPU time | 10 min 57 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 10,339.03 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 738.86 MB |
| Peak swap size | 10.06 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>7.16.11</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
10:38:38 (8148): wrapper (7.9.26016): starting
10:38:38 (8148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
Library/usr/bin/tar: QB_A08_A13_input.yaml: time stamp 2026-05-07 19:46:55 is 32895.9275847 s in the future
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
Library/usr/bin/tar: run.bat: time stamp 2026-05-07 19:47:00 is 32900.3814804 s in the future
run.sh
Library/usr/bin/tar: run.sh: time stamp 2026-05-07 19:47:00 is 32900.3805992 s in the future
10:38:40 (8148): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:38:40 (8148): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
10:51:42 (8148): C:/Windows/system32/cmd.exe exited; CPU time 657.109375
10:51:42 (8148): app exit status: 0x16
10:51:42 (8148): 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: 9870543 bytes.
Dumping objects ->
{3835262} normal block at 0x000001B4C28E16E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835251} normal block at 0x000001B4C28E0F70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835240} normal block at 0x000001B4C28E13D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835229} normal block at 0x000001B4C28E1670, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835218} normal block at 0x000001B4C28E0F00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835187} normal block at 0x000001B4C29D9300, 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) : {3835174} normal block at 0x000001B4C0D5CD70, 8 bytes long.
Data: < k´ > 00 00 6B C2 B4 01 00 00
{3833961} normal block at 0x000001B4C0D5C000, 8 bytes long.
Data: <0…£Â´ > 30 85 A3 C2 B4 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B4C0D54CB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B4C0D4FBF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001B4C0D6A3C0, 16 bytes long.
Data: <è6ÖÀ´ > E8 36 D6 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B4C0D6A280, 16 bytes long.
Data: <À6ÖÀ´ > C0 36 D6 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B4C0D63CA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001B4C0D6B040, 16 bytes long.
Data: < 6ÖÀ´ > 98 36 D6 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B4C0D6A730, 16 bytes long.
Data: <p6ÖÀ´ > 70 36 D6 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B4C0D6A140, 16 bytes long.
Data: <H6ÖÀ´ > 48 36 D6 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B4C0D6A500, 16 bytes long.
Data: < 6ÖÀ´ > 20 36 D6 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B4C0D61740, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001B4C0D6AFF0, 16 bytes long.
Data: < BÕÀ´ > 98 42 D5 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B4C0D64420, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001B4C0D6A0F0, 16 bytes long.
Data: <pBÕÀ´ > 70 42 D5 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B4C0D6A230, 16 bytes long.
Data: <HBÕÀ´ > 48 42 D5 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B4C0D6AFA0, 16 bytes long.
Data: < BÕÀ´ > 20 42 D5 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B4C0D6A7D0, 16 bytes long.
Data: <øAÕÀ´ > F8 41 D5 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B4C0D6A1E0, 16 bytes long.
Data: <ÐAÕÀ´ > D0 41 D5 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B4C0D6AE60, 16 bytes long.
Data: <¨AÕÀ´ > A8 41 D5 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B4C0D64960, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001B4C0D6AB40, 16 bytes long.
Data: < AÕÀ´ > 80 41 D5 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B4C0D54180, 320 bytes long.
Data: <@«ÖÀ´ `IÖÀ´ > 40 AB D6 C0 B4 01 00 00 60 49 D6 C0 B4 01 00 00
{276} normal block at 0x000001B4C0D6AAF0, 16 bytes long.
Data: < 6ÖÀ´ > 00 36 D6 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B4C0D6ADC0, 16 bytes long.
Data: <Ø5ÖÀ´ > D8 35 D6 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B4C0D644E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001B4C0D6AD20, 16 bytes long.
Data: <°5ÖÀ´ > B0 35 D6 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B4C0D648A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001B4C0D6AD70, 16 bytes long.
Data: <ø4ÖÀ´ > F8 34 D6 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B4C0D6A190, 16 bytes long.
Data: <Ð4ÖÀ´ > D0 34 D6 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B4C0D6AF50, 16 bytes long.
Data: <¨4ÖÀ´ > A8 34 D6 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B4C0D6ACD0, 16 bytes long.
Data: < 4ÖÀ´ > 80 34 D6 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B4C0D6AC80, 16 bytes long.
Data: <X4ÖÀ´ > 58 34 D6 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B4C0D6A370, 16 bytes long.
Data: <04ÖÀ´ > 30 34 D6 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B4C0D6AF00, 16 bytes long.
Data: <à ÖÀ´ > E0 12 D6 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B4C0D612E0, 40 bytes long.
Data: < ¯ÖÀ´ “ ´ > 00 AF D6 C0 B4 01 00 00 00 93 9D C2 B4 01 00 00
{262} normal block at 0x000001B4C0D6A690, 16 bytes long.
Data: < 4ÖÀ´ > 10 34 D6 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B4C0D6A640, 16 bytes long.
Data: <è3ÖÀ´ > E8 33 D6 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B4C0D64840, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001B4C0D6AE10, 16 bytes long.
Data: <À3ÖÀ´ > C0 33 D6 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B4C0D633C0, 992 bytes long.
Data: < ®ÖÀ´ @HÖÀ´ > 10 AE D6 C0 B4 01 00 00 40 48 D6 C0 B4 01 00 00
{94} normal block at 0x000001B4C0D64A20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001B4C0D5C2D0, 16 bytes long.
Data: < ÖÀ´ > 20 11 D6 C0 B4 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001B4C0D61120, 40 bytes long.
Data: <ÐÂÕÀ´ JÖÀ´ > D0 C2 D5 C0 B4 01 00 00 20 4A D6 C0 B4 01 00 00
{71} normal block at 0x000001B4C0D5C050, 16 bytes long.
Data: < êÐ`ö > 80 EA D0 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B4C0D5CD20, 16 bytes long.
Data: <@éÐ`ö > 40 E9 D0 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B4C0D5C280, 16 bytes long.
Data: <øWÍ`ö > F8 57 CD 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B4C0D5CC30, 16 bytes long.
Data: <ØWÍ`ö > D8 57 CD 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B4C0D5C5F0, 16 bytes long.
Data: <P Í`ö > 50 04 CD 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B4C0D5CC80, 16 bytes long.
Data: <0 Í`ö > 30 04 CD 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B4C0D5C690, 16 bytes long.
Data: <à Í`ö > E0 02 CD 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B4C0D5C7D0, 16 bytes long.
Data: < Í`ö > 10 04 CD 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B4C0D5C460, 16 bytes long.
Data: <p Í`ö > 70 04 CD 60 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B4C0D5C0F0, 16 bytes long.
Data: < ÀË`ö > 18 C0 CB 60 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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