Task 38619707

Name HIF2A_2_A36_A24_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND1303_0
Workunit 31571030
Created 19 Apr 2026, 0:51:18 UTC
Sent 19 Apr 2026, 0:51:28 UTC
Report deadline 24 Apr 2026, 0:51:28 UTC
Received 20 Apr 2026, 11:10:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617538
Run time 5 hours 12 min 50 sec
CPU time 4 hours 53 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 48,743.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 449.11 MB
Peak swap size 12.64 GB
Peak disk usage 4.29 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:48:12 (14444): wrapper (7.9.26016): starting
18:48:12 (14444): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A24_0.pdb
QB_A36_A24_0.xml
QB_A36_A24.inpcrd
QB_A36_A24_input.yaml
QB_A36_A24.pdb
QB_A36_A24.prmtop
QB_A36_A24_sys.xml
run.bat
run.sh
18:48:18 (14444): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:48:18 (14444): 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\10\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\10\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.
CreateToolhelp32Snapshot failed
CreateToolhelp32Snapshot failed
CreateToolhelp32Snapshot failed
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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\openmm_async_re.py", line 443, in __init__
    self.openmm_workers.append(ommworkercls(self.basename, ommsys, self.keywords, node_info = node, compute = True, logger = self.logger))
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 229, in _openmm_worker_makecontext
    self.platform = Platform.getPlatformByName(self.platform_name)
                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\openmm\openmm.py", line 17238, in getPlatformByName
    return _openmm.Platform_getPlatformByName(name)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: There is no registered Platform called "CUDA"
05:32:05 (22872): wrapper (7.9.26016): starting
05:32:05 (22872): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850104} normal block at 0x0000011943B4D930, 8 bytes long.
 Data: <   C    > 00 00 AD 43 19 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x0000011943B3D830, 1080 bytes long.
 Data: < A              > B0 41 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000011943B40AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:06:45 (14056): wrapper (7.9.26016): starting
07:06:45 (14056): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
11:56:21 (14056): C:/Windows/system32/cmd.exe exited; CPU time 17568.109375
11:56:21 (14056): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 310049153 bytes.
Dumping objects ->
{3850193} normal block at 0x0000024F10017210, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850182} normal block at 0x0000024F0E2C4840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850171} normal block at 0x0000024F0E2C47D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850160} normal block at 0x0000024F0E2C4760, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850149} normal block at 0x0000024F0E2C46F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850118} normal block at 0x0000024F0FF83FD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850107} normal block at 0x0000024F0E31D820, 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) : {3850104} normal block at 0x0000024F0E2BD440, 8 bytes long.
 Data: <  # O   > 00 00 23 0E 4F 02 00 00 
{3849349} normal block at 0x0000024F0E31D340, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848644} normal block at 0x0000024F0E2BD030, 8 bytes long.
 Data: < &#234;9 O   > 00 EA 39 0E 4F 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000024F0E2B20B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024F0E2AC5C0, 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 0x0000024F0E2C5130, 16 bytes long.
 Data: <&#216;b, O           > D8 62 2C 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024F0E2C55E0, 16 bytes long.
 Data: <&#176;b, O           > B0 62 2C 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024F0E2C0A00, 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 0x0000024F0E2C5CC0, 16 bytes long.
 Data: < b, O           > 88 62 2C 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024F0E2C59F0, 16 bytes long.
 Data: <`b, O           > 60 62 2C 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024F0E2C5C70, 16 bytes long.
 Data: <8b, O           > 38 62 2C 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024F0E2C5270, 16 bytes long.
 Data: < b, O           > 10 62 2C 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024F0E2C4680, 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 0x0000024F0E2C50E0, 16 bytes long.
 Data: <&#200;#+ O           > C8 23 2B 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024F0E2C1180, 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 0x0000024F0E2C5810, 16 bytes long.
 Data: <&#160;#+ O           > A0 23 2B 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024F0E2C5900, 16 bytes long.
 Data: <x#+ O           > 78 23 2B 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024F0E2C5590, 16 bytes long.
 Data: <P#+ O           > 50 23 2B 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024F0E2C54F0, 16 bytes long.
 Data: <(#+ O           > 28 23 2B 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024F0E2C5310, 16 bytes long.
 Data: < #+ O           > 00 23 2B 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024F0E2C5E50, 16 bytes long.
 Data: <&#216;"+ O           > D8 22 2B 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024F0E2C0760, 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 0x0000024F0E2C5090, 16 bytes long.
 Data: <&#176;"+ O           > B0 22 2B 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024F0E2B22B0, 320 bytes long.
 Data: < P, O   ` , O   > 90 50 2C 0E 4F 02 00 00 60 07 2C 0E 4F 02 00 00 
{276} normal block at 0x0000024F0E2C5AE0, 16 bytes long.
 Data: <&#240;a, O           > F0 61 2C 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024F0E2C54A0, 16 bytes long.
 Data: <&#200;a, O           > C8 61 2C 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024F0E2C06A0, 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 0x0000024F0E2C5F40, 16 bytes long.
 Data: <&#160;a, O           > A0 61 2C 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024F0E2C0E80, 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 0x0000024F0E2C5E00, 16 bytes long.
 Data: <&#232;`, O           > E8 60 2C 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024F0E2C5BD0, 16 bytes long.
 Data: <&#192;`, O           > C0 60 2C 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024F0E2C5040, 16 bytes long.
 Data: < `, O           > 98 60 2C 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024F0E2C58B0, 16 bytes long.
 Data: <p`, O           > 70 60 2C 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024F0E2C5A90, 16 bytes long.
 Data: <H`, O           > 48 60 2C 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024F0E2C52C0, 16 bytes long.
 Data: < `, O           > 20 60 2C 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024F0E2C5D60, 16 bytes long.
 Data: < F, O           > 10 46 2C 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024F0E2C4610, 40 bytes long.
 Data: <`], O   &#208;?&#248; O   > 60 5D 2C 0E 4F 02 00 00 D0 3F F8 0F 4F 02 00 00 
{262} normal block at 0x0000024F0E2C59A0, 16 bytes long.
 Data: < `, O           > 00 60 2C 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024F0E2C5EF0, 16 bytes long.
 Data: <&#216;_, O           > D8 5F 2C 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024F0E2C0EE0, 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 0x0000024F0E2C5540, 16 bytes long.
 Data: <&#176;_, O           > B0 5F 2C 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024F0E2C5FB0, 992 bytes long.
 Data: <@U, O   &#224; , O   > 40 55 2C 0E 4F 02 00 00 E0 0E 2C 0E 4F 02 00 00 
{94} normal block at 0x0000024F0E2C12A0, 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 0x0000024F0E2BD1C0, 16 bytes long.
 Data: <&#240;&#225;* O           > F0 E1 2A 0E 4F 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000024F0E2AE1F0, 40 bytes long.
 Data: <&#192;&#209;+ O   &#160; , O   > C0 D1 2B 0E 4F 02 00 00 A0 12 2C 0E 4F 02 00 00 
{71} normal block at 0x0000024F0E2BD3A0, 16 bytes long.
 Data: < &#234;&#149;&#212;&#246;           > 80 EA 95 D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024F0E2BD7B0, 16 bytes long.
 Data: <@&#233;&#149;&#212;&#246;           > 40 E9 95 D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024F0E2BD8A0, 16 bytes long.
 Data: <&#248;W&#146;&#212;&#246;           > F8 57 92 D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024F0E2BCEF0, 16 bytes long.
 Data: <&#216;W&#146;&#212;&#246;           > D8 57 92 D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024F0E2BD5D0, 16 bytes long.
 Data: <P &#146;&#212;&#246;           > 50 04 92 D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024F0E2BD260, 16 bytes long.
 Data: <0 &#146;&#212;&#246;           > 30 04 92 D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024F0E2BCDB0, 16 bytes long.
 Data: <&#224; &#146;&#212;&#246;           > E0 02 92 D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024F0E2BCA40, 16 bytes long.
 Data: <  &#146;&#212;&#246;           > 10 04 92 D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024F0E2BCE50, 16 bytes long.
 Data: <p &#146;&#212;&#246;           > 70 04 92 D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024F0E2BD300, 16 bytes long.
 Data: < &#192; &#212;&#246;           > 18 C0 90 D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra