Task 38643796

Name	shp2_A22_A05_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4115_5
Workunit	31589740
Created	7 May 2026, 19:33:35 UTC
Sent	7 May 2026, 19:33:46 UTC
Report deadline	12 May 2026, 19:33:46 UTC
Received	7 May 2026, 22:07:07 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	591854
Run time	1 hours 20 min 26 sec
CPU time	1 hours 17 min 37 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	36,133.78 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	727.36 MB
Peak swap size	4.06 GB
Peak disk usage	2.83 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:36:08 (10580): wrapper (7.9.26016): starting
12:36:08 (10580): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A05_0.pdb
QB_A22_A05_0.xml
QB_A22_A05.inpcrd
QB_A22_A05_input.yaml
QB_A22_A05.pdb
QB_A22_A05.prmtop
QB_A22_A05_sys.xml
run.bat
run.sh
12:36:11 (10580): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:36:11 (10580): 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:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\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:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835184} normal block at 0x000001CDEB00BB60, 8 bytes long.
 Data: <        > 00 00 FE EA CD 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833986} normal block at 0x000001CDECCB58D0, 1080 bytes long.
 Data: < "      P       > 18 22 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x000001CDEB012F80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
13:45:03 (17188): wrapper (7.9.26016): starting
13:45:03 (17188): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\tmp already exists.
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:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\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
15:05:27 (17188): C:/Windows/system32/cmd.exe exited; CPU time 4657.859375
15:05:27 (17188): app exit status: 0x16
15:05:27 (17188): called boinc_finish(195)
0 bytes in 0 Free Blocks.
476 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: 60640379 bytes.
Dumping objects ->
{1605} normal block at 0x00000227DDDE9C30, 64 bytes long.
 Data: <PATH=D:\S0_4_Boi> 50 41 54 48 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 
{1594} normal block at 0x00000227DDDE5830, 48 bytes long.
 Data: <HOME=D:\S0_4_Boi> 48 4F 4D 45 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 
{1583} normal block at 0x00000227DDDE5A60, 48 bytes long.
 Data: <TMP=D:\S0_4_Boin> 54 4D 50 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 6E 
{1572} normal block at 0x00000227DDDE53D0, 48 bytes long.
 Data: <TEMP=D:\S0_4_Boi> 54 45 4D 50 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 
{1561} normal block at 0x00000227DDDE5600, 48 bytes long.
 Data: <TMPDIR=D:\S0_4_B> 54 4D 50 44 49 52 3D 44 3A 5C 53 30 5F 34 5F 42 
{1530} normal block at 0x00000227DDDDA610, 64 bytes long.
 Data: <PATH=D:\S0_4_Boi> 50 41 54 48 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 
{1519} normal block at 0x00000227DDDCE2D0, 102 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) : {1516} normal block at 0x00000227DDDE8040, 8 bytes long.
 Data: <    '   > 00 00 DA DD 27 02 00 00 
{909} normal block at 0x00000227DDDCD110, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{319} normal block at 0x00000227DDDE7FA0, 8 bytes long.
 Data: < k  '   > 80 6B DE DD 27 02 00 00 
{310} normal block at 0x00000227DDDD0660, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{309} normal block at 0x00000227DDDE7320, 16 bytes long.
 Data: <    '           > C8 84 DE DD 27 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x00000227DDDE7870, 16 bytes long.
 Data: <    '           > A0 84 DE DD 27 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x00000227DDDE0150, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{306} normal block at 0x00000227DDDE75A0, 16 bytes long.
 Data: <x   '           > 78 84 DE DD 27 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x00000227DDDE7E60, 16 bytes long.
 Data: <P   '           > 50 84 DE DD 27 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000227DDDE73C0, 16 bytes long.
 Data: <(   '           > 28 84 DE DD 27 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000227DDDE7500, 16 bytes long.
 Data: <    '           > 00 84 DE DD 27 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000227DDDE57C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{301} normal block at 0x00000227DDDE7230, 16 bytes long.
 Data: <    '           > C8 11 DD DD 27 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000227DDDE0270, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{299} normal block at 0x00000227DDDE7690, 16 bytes long.
 Data: <    '           > A0 11 DD DD 27 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000227DDDE7E10, 16 bytes long.
 Data: <x   '           > 78 11 DD DD 27 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000227DDDE7D70, 16 bytes long.
 Data: <P   '           > 50 11 DD DD 27 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000227DDDE7FF0, 16 bytes long.
 Data: <(   '           > 28 11 DD DD 27 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000227DDDE74B0, 16 bytes long.
 Data: <    '           > 00 11 DD DD 27 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000227DDDE76E0, 16 bytes long.
 Data: <    '           > D8 10 DD DD 27 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000227DDDDFA90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{291} normal block at 0x00000227DDDE7F00, 16 bytes long.
 Data: <    '           > B0 10 DD DD 27 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000227DDDD10B0, 320 bytes long.
 Data: <    '       '   > 00 7F DE DD 27 02 00 00 90 FA DD DD 27 02 00 00 
{289} normal block at 0x00000227DDDE75F0, 16 bytes long.
 Data: <    '           > E0 83 DE DD 27 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000227DDDE7DC0, 16 bytes long.
 Data: <    '           > B8 83 DE DD 27 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000227DDDDFFD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{286} normal block at 0x00000227DDDE7D20, 16 bytes long.
 Data: <    '           > 90 83 DE DD 27 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000227DDDDF790, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{284} normal block at 0x00000227DDDE7CD0, 16 bytes long.
 Data: <    '           > D8 82 DE DD 27 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000227DDDE71E0, 16 bytes long.
 Data: <    '           > B0 82 DE DD 27 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000227DDDE7460, 16 bytes long.
 Data: <    '           > 88 82 DE DD 27 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000227DDDE7C80, 16 bytes long.
 Data: <`   '           > 60 82 DE DD 27 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000227DDDE7EB0, 16 bytes long.
 Data: <8   '           > 38 82 DE DD 27 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000227DDDE7F50, 16 bytes long.
 Data: <    '           > 10 82 DE DD 27 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000227DDDE7370, 16 bytes long.
 Data: < Y  '           > F0 59 DE DD 27 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000227DDDE59F0, 40 bytes long.
 Data: <ps  '       '   > 70 73 DE DD 27 02 00 00 10 A6 DD DD 27 02 00 00 
{275} normal block at 0x00000227DDDE7C30, 16 bytes long.
 Data: <    '           > F0 81 DE DD 27 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000227DDDE8130, 16 bytes long.
 Data: <    '           > C8 81 DE DD 27 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000227DDDE00F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{272} normal block at 0x00000227DDDE7A00, 16 bytes long.
 Data: <    '           > A0 81 DE DD 27 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000227DDDE81A0, 992 bytes long.
 Data: < z  '       '   > 00 7A DE DD 27 02 00 00 F0 00 DE DD 27 02 00 00 
{107} normal block at 0x00000227DDDDF730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{106} normal block at 0x00000227DDDDC340, 16 bytes long.
 Data: < T  '           > B0 54 DE DD 27 02 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x00000227DDDE54B0, 40 bytes long.
 Data: <@   '   0   '   > 40 C3 DD DD 27 02 00 00 30 F7 DD DD 27 02 00 00 
{84} normal block at 0x00000227DDDDB8F0, 16 bytes long.
 Data: <  9             > 80 EA 39 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000227DDDDC390, 16 bytes long.
 Data: <@ 9             > 40 E9 39 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000227DDDDBB70, 16 bytes long.
 Data: < W6             > F8 57 36 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x00000227DDDDC2F0, 16 bytes long.
 Data: < W6             > D8 57 36 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x00000227DDDDBD00, 16 bytes long.
 Data: <P 6             > 50 04 36 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x00000227DDDDC200, 16 bytes long.
 Data: <0 6             > 30 04 36 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000227DDDDC660, 16 bytes long.
 Data: <  6             > E0 02 36 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000227DDDDC0C0, 16 bytes long.
 Data: <  6             > 10 04 36 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000227DDDDC610, 16 bytes long.
 Data: <p 6             > 70 04 36 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000227DDDDB9E0, 16 bytes long.
 Data: <  4             > 18 C0 34 DA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>