Task 38616398

Name hif2a_2_A02_A24_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND4199_2
Workunit 31568293
Created 17 Apr 2026, 20:14:57 UTC
Sent 17 Apr 2026, 20:15:06 UTC
Report deadline 22 Apr 2026, 20:15:06 UTC
Received 18 Apr 2026, 5:48:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646851
Run time 2 hours 4 min 35 sec
CPU time 2 hours 4 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,627.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 502.87 MB
Peak swap size 9.58 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:45:30 (25900): wrapper (7.9.26016): starting
22:45:30 (25900): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A24_0.pdb
QB_A02_A24_0.xml
QB_A02_A24.inpcrd
QB_A02_A24_input.yaml
QB_A02_A24.pdb
QB_A02_A24.prmtop
QB_A02_A24_sys.xml
run.bat
run.sh
22:45:31 (25900): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:45:31 (25900): 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:\BOINC_Data\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 'C:\BOINC_Data\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.
tar: run.log: file changed as we read it
00:48:33 (25900): C:/Windows/system32/cmd.exe exited; CPU time 7475.062500
00:48:33 (25900): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 164650779 bytes.
Dumping objects ->
{3835559} normal block at 0x000001BFF4615CA0, 48 bytes long.
 Data: <PATH=C:\BOINC_Da> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5F 44 61 
{3835548} normal block at 0x000001BFF6390D70, 32 bytes long.
 Data: <HOME=C:\BOINC_Da> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5F 44 61 
{3835537} normal block at 0x000001BFF6390F50, 32 bytes long.
 Data: <TMP=C:\BOINC_Dat> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5F 44 61 74 
{3835526} normal block at 0x000001BFF63910D0, 32 bytes long.
 Data: <TEMP=C:\BOINC_Da> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5F 44 61 
{3835515} normal block at 0x000001BFF63905F0, 32 bytes long.
 Data: <TMPDIR=C:\BOINC_> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5F 
{3835484} normal block at 0x000001BFF4615B50, 48 bytes long.
 Data: <PATH=C:\BOINC_Da> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5F 44 61 
{3835473} normal block at 0x000001BFF63600B0, 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) : {3835470} normal block at 0x000001BFF460E750, 8 bytes long.
 Data: <  &#163;&#244;&#191;   > 00 00 A3 F4 BF 01 00 00 
{3834693} normal block at 0x000001BFF635F5B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001BFF460E840, 8 bytes long.
 Data: <p&#225;f&#244;&#191;   > 70 E1 66 F4 BF 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001BFF4601F90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BFF4602C00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001BFF4616F50, 16 bytes long.
 Data: <&#232;ta&#244;&#191;           > E8 74 61 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BFF4616E60, 16 bytes long.
 Data: <&#192;ta&#244;&#191;           > C0 74 61 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BFF46121C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001BFF4616C80, 16 bytes long.
 Data: < ta&#244;&#191;           > 98 74 61 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BFF4616A50, 16 bytes long.
 Data: <pta&#244;&#191;           > 70 74 61 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BFF46162D0, 16 bytes long.
 Data: <Hta&#244;&#191;           > 48 74 61 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BFF4616B90, 16 bytes long.
 Data: < ta&#244;&#191;           > 20 74 61 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BFF4615920, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001BFF4616A00, 16 bytes long.
 Data: <&#184;2`&#244;&#191;           > B8 32 60 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BFF4611560, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001BFF4616460, 16 bytes long.
 Data: < 2`&#244;&#191;           > 90 32 60 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BFF4616960, 16 bytes long.
 Data: <h2`&#244;&#191;           > 68 32 60 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BFF4616AA0, 16 bytes long.
 Data: <@2`&#244;&#191;           > 40 32 60 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BFF4616910, 16 bytes long.
 Data: < 2`&#244;&#191;           > 18 32 60 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BFF46169B0, 16 bytes long.
 Data: <&#240;1`&#244;&#191;           > F0 31 60 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BFF4616690, 16 bytes long.
 Data: <&#200;1`&#244;&#191;           > C8 31 60 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BFF4611AA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001BFF4616550, 16 bytes long.
 Data: <&#160;1`&#244;&#191;           > A0 31 60 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BFF46031A0, 320 bytes long.
 Data: <Pea&#244;&#191;   &#160; a&#244;&#191;   > 50 65 61 F4 BF 01 00 00 A0 1A 61 F4 BF 01 00 00 
{275} normal block at 0x000001BFF46166E0, 16 bytes long.
 Data: < ta&#244;&#191;           > 00 74 61 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BFF4616F00, 16 bytes long.
 Data: <&#216;sa&#244;&#191;           > D8 73 61 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BFF46123A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001BFF4616DC0, 16 bytes long.
 Data: <&#176;sa&#244;&#191;           > B0 73 61 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BFF4612040, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001BFF4616870, 16 bytes long.
 Data: <&#248;ra&#244;&#191;           > F8 72 61 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BFF46168C0, 16 bytes long.
 Data: <&#208;ra&#244;&#191;           > D0 72 61 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BFF4616EB0, 16 bytes long.
 Data: <&#168;ra&#244;&#191;           > A8 72 61 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BFF4616D70, 16 bytes long.
 Data: < ra&#244;&#191;           > 80 72 61 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BFF4616D20, 16 bytes long.
 Data: <Xra&#244;&#191;           > 58 72 61 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BFF4616410, 16 bytes long.
 Data: <0ra&#244;&#191;           > 30 72 61 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BFF4616820, 16 bytes long.
 Data: <&#224;Za&#244;&#191;           > E0 5A 61 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BFF4615AE0, 40 bytes long.
 Data: < ha&#244;&#191;   P[a&#244;&#191;   > 20 68 61 F4 BF 01 00 00 50 5B 61 F4 BF 01 00 00 
{261} normal block at 0x000001BFF4616CD0, 16 bytes long.
 Data: < ra&#244;&#191;           > 10 72 61 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BFF4616BE0, 16 bytes long.
 Data: <&#232;qa&#244;&#191;           > E8 71 61 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BFF4611500, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001BFF46164B0, 16 bytes long.
 Data: <&#192;qa&#244;&#191;           > C0 71 61 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BFF46171C0, 992 bytes long.
 Data: <&#176;da&#244;&#191;     a&#244;&#191;   > B0 64 61 F4 BF 01 00 00 00 15 61 F4 BF 01 00 00 
{93} normal block at 0x000001BFF4611800, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001BFF460E5C0, 16 bytes long.
 Data: <@_a&#244;&#191;           > 40 5F 61 F4 BF 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001BFF4615F40, 40 bytes long.
 Data: <&#192;&#229;`&#244;&#191;     a&#244;&#191;   > C0 E5 60 F4 BF 01 00 00 00 18 61 F4 BF 01 00 00 
{70} normal block at 0x000001BFF460E570, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 1B 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BFF460E7F0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 1B 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BFF460DF80, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 18 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BFF460E070, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 18 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BFF460E3E0, 16 bytes long.
 Data: <P   &#246;           > 50 04 18 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BFF460DE90, 16 bytes long.
 Data: <0   &#246;           > 30 04 18 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BFF460E700, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 18 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BFF460DFD0, 16 bytes long.
 Data: <    &#246;           > 10 04 18 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BFF460DB70, 16 bytes long.
 Data: <p   &#246;           > 70 04 18 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BFF460DDF0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 16 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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