Task 38619247

Name hif2a_2_A39_A17_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND4074_0
Workunit 31570631
Created 18 Apr 2026, 20:06:09 UTC
Sent 18 Apr 2026, 20:06:16 UTC
Report deadline 23 Apr 2026, 20:06:16 UTC
Received 18 Apr 2026, 22:45:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 541192
Run time 2 hours 9 min 4 sec
CPU time 1 hours 57 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,233.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 488.98 MB
Peak swap size 12.65 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:37:06 (21536): wrapper (7.9.26016): starting
22:37:07 (21536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A17_0.pdb
QB_A39_A17_0.xml
QB_A39_A17.inpcrd
QB_A39_A17_input.yaml
QB_A39_A17.pdb
QB_A39_A17.prmtop
QB_A39_A17_sys.xml
run.bat
run.sh
22:37:08 (21536): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:37:08 (21536): 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 'J:\BOINC\data\slots\32\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 'J:\BOINC\data\slots\32\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
00:44:32 (21536): C:/Windows/system32/cmd.exe exited; CPU time 7038.234375
00:44:32 (21536): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 172066970 bytes.
Dumping objects ->
{3835584} normal block at 0x0000016272516420, 48 bytes long.
 Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835573} normal block at 0x00000162743414A0, 32 bytes long.
 Data: <HOME=J:\BOINC\da> 48 4F 4D 45 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835562} normal block at 0x00000162743420A0, 32 bytes long.
 Data: <TMP=J:\BOINC\dat> 54 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 74 
{3835551} normal block at 0x0000016274341800, 32 bytes long.
 Data: <TEMP=J:\BOINC\da> 54 45 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835540} normal block at 0x0000016274342A60, 32 bytes long.
 Data: <TMPDIR=J:\BOINC\> 54 4D 50 44 49 52 3D 4A 3A 5C 42 4F 49 4E 43 5C 
{3835509} normal block at 0x0000016272516340, 48 bytes long.
 Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835498} normal block at 0x000001627430EF70, 85 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) : {3835495} normal block at 0x000001627250A4B0, 8 bytes long.
 Data: <  &#168;rb   > 00 00 A8 72 62 01 00 00 
{3834715} normal block at 0x000001627430E890, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833989} normal block at 0x000001627250A460, 8 bytes long.
 Data: <p&#225;Orb   > 70 E1 4F 72 62 01 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x0000016272501560, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000016272503070, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x0000016272517420, 16 bytes long.
 Data: < |Qrb           > 18 7C 51 72 62 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x00000162725176A0, 16 bytes long.
 Data: <&#240;{Qrb           > F0 7B 51 72 62 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000016272510A50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x0000016272516C00, 16 bytes long.
 Data: <&#200;{Qrb           > C8 7B 51 72 62 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000016272516E80, 16 bytes long.
 Data: <&#160;{Qrb           > A0 7B 51 72 62 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000016272517830, 16 bytes long.
 Data: <x{Qrb           > 78 7B 51 72 62 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000162725172E0, 16 bytes long.
 Data: <P{Qrb           > 50 7B 51 72 62 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000016272516260, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x0000016272516A70, 16 bytes long.
 Data: <  Prb           > 88 08 50 72 62 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000016272510450, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x0000016272516E30, 16 bytes long.
 Data: <` Prb           > 60 08 50 72 62 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000016272517290, 16 bytes long.
 Data: <8 Prb           > 38 08 50 72 62 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016272517650, 16 bytes long.
 Data: <  Prb           > 10 08 50 72 62 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016272516D90, 16 bytes long.
 Data: <&#232; Prb           > E8 07 50 72 62 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016272517600, 16 bytes long.
 Data: <&#192; Prb           > C0 07 50 72 62 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000162725170B0, 16 bytes long.
 Data: <  Prb           > 98 07 50 72 62 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000162725101B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x0000016272516CA0, 16 bytes long.
 Data: <p Prb           > 70 07 50 72 62 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016272500770, 320 bytes long.
 Data: <&#160;lQrb   &#176; Qrb   > A0 6C 51 72 62 01 00 00 B0 01 51 72 62 01 00 00 
{290} normal block at 0x00000162725173D0, 16 bytes long.
 Data: <0{Qrb           > 30 7B 51 72 62 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016272517560, 16 bytes long.
 Data: < {Qrb           > 08 7B 51 72 62 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016272510ED0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x0000016272517880, 16 bytes long.
 Data: <&#224;zQrb           > E0 7A 51 72 62 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000162725108D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x0000016272516DE0, 16 bytes long.
 Data: <(zQrb           > 28 7A 51 72 62 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016272517510, 16 bytes long.
 Data: < zQrb           > 00 7A 51 72 62 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016272516B60, 16 bytes long.
 Data: <&#216;yQrb           > D8 79 51 72 62 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016272516D40, 16 bytes long.
 Data: <&#176;yQrb           > B0 79 51 72 62 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016272516AC0, 16 bytes long.
 Data: < yQrb           > 88 79 51 72 62 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000162725174C0, 16 bytes long.
 Data: <`yQrb           > 60 79 51 72 62 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016272517060, 16 bytes long.
 Data: < ]Qrb           > 90 5D 51 72 62 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016272515D90, 40 bytes long.
 Data: <`pQrb   @cQrb   > 60 70 51 72 62 01 00 00 40 63 51 72 62 01 00 00 
{276} normal block at 0x0000016272516FC0, 16 bytes long.
 Data: <@yQrb           > 40 79 51 72 62 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016272516C50, 16 bytes long.
 Data: < yQrb           > 18 79 51 72 62 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000162725102D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x0000016272517380, 16 bytes long.
 Data: <&#240;xQrb           > F0 78 51 72 62 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000162725178F0, 992 bytes long.
 Data: < sQrb   &#208; Qrb   > 80 73 51 72 62 01 00 00 D0 02 51 72 62 01 00 00 
{108} normal block at 0x0000016272510B70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x000001627250A410, 16 bytes long.
 Data: <@&#221;Orb           > 40 DD 4F 72 62 01 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x00000162724FDD40, 40 bytes long.
 Data: < &#164;Prb   p Qrb   > 10 A4 50 72 62 01 00 00 70 0B 51 72 62 01 00 00 
{85} normal block at 0x0000016272509D80, 16 bytes long.
 Data: < &#234;q&#161;&#246;           > 80 EA 71 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001627250AA00, 16 bytes long.
 Data: <@&#233;q&#161;&#246;           > 40 E9 71 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001627250A690, 16 bytes long.
 Data: <&#248;Wn&#161;&#246;           > F8 57 6E A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001627250A2D0, 16 bytes long.
 Data: <&#216;Wn&#161;&#246;           > D8 57 6E A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001627250A0F0, 16 bytes long.
 Data: <P n&#161;&#246;           > 50 04 6E A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000016272509FB0, 16 bytes long.
 Data: <0 n&#161;&#246;           > 30 04 6E A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001627250A9B0, 16 bytes long.
 Data: <&#224; n&#161;&#246;           > E0 02 6E A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001627250A140, 16 bytes long.
 Data: <  n&#161;&#246;           > 10 04 6E A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000016272509C90, 16 bytes long.
 Data: <p n&#161;&#246;           > 70 04 6E A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001627250AB40, 16 bytes long.
 Data: < &#192;l&#161;&#246;           > 18 C0 6C A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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