Task 38609423

Name TYK2_A08_A14_r0_2-QUICO_ATM_OpenFF_TYK2-2-6-RND1016_0
Workunit 31562490
Created 14 Apr 2026, 23:40:44 UTC
Sent 14 Apr 2026, 23:40:51 UTC
Report deadline 19 Apr 2026, 23:40:51 UTC
Received 14 Apr 2026, 23:46:30 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 624957
Run time 3 min 21 sec
CPU time 1 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 6,882.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 194.46 MB
Peak swap size 6.01 GB
Peak disk usage 1.47 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>
18:42:39 (7852): wrapper (7.9.26016): starting
18:42:39 (7852): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A14_0.pdb
QB_A08_A14_0.xml
QB_A08_A14.inpcrd
QB_A08_A14_input.yaml
QB_A08_A14.pdb
QB_A08_A14.prmtop
QB_A08_A14_sys.xml
run.bat
run.sh
18:42:41 (7852): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:42:41 (7852): 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\17\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\17\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\17\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\openmm_async_re.py", line 427, in __init__
    self.service_worker = ommworkercls(self.basename, service_ommsys, self.keywords, compute = False, logger = self.logger)
                          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
    self._openmm_worker_body()
  File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
    self.ommsystem.create_system()
  File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
    self.load_system()
  File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\ommsystem.py", line 91, in load_system
    self.pdb = PDBFile(self.pdbtopfile)
               ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\openmm\app\pdbfile.py", line 195, in __init__
    existingBonds = set(top.bonds())
                    ^^^^^^^^^^^^^^^^
MemoryError
18:44:29 (7852): C:/Windows/system32/cmd.exe exited; CPU time 1.046875
18:44:29 (7852): app exit status: 0x16
18:44:29 (7852): 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: 718691 bytes.
Dumping objects ->
{3835202} normal block at 0x0000027124C6DD50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x00000271230C5960, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x00000271230C5FF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x00000271230C58F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x00000271230C5F80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x0000027124CB8940, 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) : {3835114} normal block at 0x00000271230BE2E0, 8 bytes long.
 Data: <  W#q   > 00 00 57 23 71 02 00 00 
{3833965} normal block at 0x00000271230BE1A0, 8 bytes long.
 Data: <`&#215; #q   > 60 D7 0A 23 71 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000271230B19D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000271230AE960, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000271230C6E20, 16 bytes long.
 Data: <&#232;s #q           > E8 73 0C 23 71 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000271230C6BA0, 16 bytes long.
 Data: <&#192;s #q           > C0 73 0C 23 71 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000271230C1D30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000271230C6830, 16 bytes long.
 Data: < s #q           > 98 73 0C 23 71 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000271230C6B50, 16 bytes long.
 Data: <ps #q           > 70 73 0C 23 71 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000271230C62E0, 16 bytes long.
 Data: <Hs #q           > 48 73 0C 23 71 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000271230C6790, 16 bytes long.
 Data: < s #q           > 20 73 0C 23 71 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000271230C5AB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000271230C6C40, 16 bytes long.
 Data: <&#216;  #q           > D8 14 0B 23 71 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000271230C1670, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000271230C6FB0, 16 bytes long.
 Data: <&#176;  #q           > B0 14 0B 23 71 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000271230C6290, 16 bytes long.
 Data: <   #q           > 88 14 0B 23 71 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000271230C66F0, 16 bytes long.
 Data: <`  #q           > 60 14 0B 23 71 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000271230C66A0, 16 bytes long.
 Data: <8  #q           > 38 14 0B 23 71 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000271230C6B00, 16 bytes long.
 Data: <   #q           > 10 14 0B 23 71 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000271230C6A60, 16 bytes long.
 Data: <&#232;  #q           > E8 13 0B 23 71 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000271230C2330, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000271230C6240, 16 bytes long.
 Data: <&#192;  #q           > C0 13 0B 23 71 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000271230B13C0, 320 bytes long.
 Data: <@b #q   0# #q   > 40 62 0C 23 71 02 00 00 30 23 0C 23 71 02 00 00 
{278} normal block at 0x00000271230C6600, 16 bytes long.
 Data: < s #q           > 00 73 0C 23 71 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000271230C6F60, 16 bytes long.
 Data: <&#216;r #q           > D8 72 0C 23 71 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000271230C1C70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000271230C6470, 16 bytes long.
 Data: <&#176;r #q           > B0 72 0C 23 71 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000271230C1C10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000271230C6150, 16 bytes long.
 Data: <&#248;q #q           > F8 71 0C 23 71 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000271230C6420, 16 bytes long.
 Data: <&#208;q #q           > D0 71 0C 23 71 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000271230C6100, 16 bytes long.
 Data: <&#168;q #q           > A8 71 0C 23 71 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000271230C6740, 16 bytes long.
 Data: < q #q           > 80 71 0C 23 71 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000271230C6380, 16 bytes long.
 Data: <Xq #q           > 58 71 0C 23 71 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000271230C61F0, 16 bytes long.
 Data: <0q #q           > 30 71 0C 23 71 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000271230C6CE0, 16 bytes long.
 Data: <&#192;] #q           > C0 5D 0C 23 71 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000271230C5DC0, 40 bytes long.
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{264} normal block at 0x00000271230C69C0, 16 bytes long.
 Data: < q #q           > 10 71 0C 23 71 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000271230C6AB0, 16 bytes long.
 Data: <&#232;p #q           > E8 70 0C 23 71 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000271230C1F10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000271230C6920, 16 bytes long.
 Data: <&#192;p #q           > C0 70 0C 23 71 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000271230C70C0, 992 bytes long.
 Data: < i #q      #q   > 20 69 0C 23 71 02 00 00 10 1F 0C 23 71 02 00 00 
{96} normal block at 0x00000271230C20F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000271230BE060, 16 bytes long.
 Data: < &#254; #q           > 20 FE 0A 23 71 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000271230AFE20, 40 bytes long.
 Data: <`&#224; #q   &#240;  #q   > 60 E0 0B 23 71 02 00 00 F0 20 0C 23 71 02 00 00 
{73} normal block at 0x00000271230BEA60, 16 bytes long.
 Data: < &#234;:&#214;&#246;           > 80 EA 3A D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000271230BE330, 16 bytes long.
 Data: <@&#233;:&#214;&#246;           > 40 E9 3A D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000271230BDF70, 16 bytes long.
 Data: <&#248;W7&#214;&#246;           > F8 57 37 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000271230BE290, 16 bytes long.
 Data: <&#216;W7&#214;&#246;           > D8 57 37 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000271230BDC50, 16 bytes long.
 Data: <P 7&#214;&#246;           > 50 04 37 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000271230BDED0, 16 bytes long.
 Data: <0 7&#214;&#246;           > 30 04 37 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000271230BDC00, 16 bytes long.
 Data: <&#224; 7&#214;&#246;           > E0 02 37 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000271230BE240, 16 bytes long.
 Data: <  7&#214;&#246;           > 10 04 37 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000271230BDE80, 16 bytes long.
 Data: <p 7&#214;&#246;           > 70 04 37 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000271230BDCA0, 16 bytes long.
 Data: < &#192;5&#214;&#246;           > 18 C0 35 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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