Task 38617788

Name hif2a_A11_A07_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND1949_0
Workunit 31569386
Created 18 Apr 2026, 7:14:41 UTC
Sent 18 Apr 2026, 7:14:43 UTC
Report deadline 23 Apr 2026, 7:14:43 UTC
Received 18 Apr 2026, 10:33:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 541192
Run time 2 hours 9 min 45 sec
CPU time 1 hours 57 min 43 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 481.69 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>
10:24:20 (6368): wrapper (7.9.26016): starting
10:24:20 (6368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A07_0.pdb
QB_A11_A07_0.xml
QB_A11_A07.inpcrd
QB_A11_A07_input.yaml
QB_A11_A07.pdb
QB_A11_A07.prmtop
QB_A11_A07_sys.xml
run.bat
run.sh
10:24:21 (6368): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:24:22 (6368): 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
12:32:32 (6368): C:/Windows/system32/cmd.exe exited; CPU time 7063.578125
12:32:32 (6368): 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: 173160950 bytes.
Dumping objects ->
{3835584} normal block at 0x0000020C0A186180, 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 0x0000020C0C002640, 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 0x0000020C0C001860, 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 0x0000020C0C0025E0, 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 0x0000020C0C001440, 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 0x0000020C0A1860A0, 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 0x0000020C0BFCE750, 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 0x0000020C0A179FB0, 8 bytes long.
 Data: <  |     > 00 00 7C 0A 0C 02 00 00 
{3834715} normal block at 0x0000020C0BFCE390, 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 0x0000020C0A179F60, 8 bytes long.
 Data: <p&#225;      > 70 E1 16 0A 0C 02 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x0000020C0A1720A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000020C0A172D10, 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 0x0000020C0A1869D0, 16 bytes long.
 Data: < |              > 18 7C 18 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000020C0A186980, 16 bytes long.
 Data: <&#240;{              > F0 7B 18 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000020C0A181050, 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 0x0000020C0A186A70, 16 bytes long.
 Data: <&#200;{              > C8 7B 18 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000020C0A1875B0, 16 bytes long.
 Data: <&#160;{              > A0 7B 18 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000020C0A187880, 16 bytes long.
 Data: <x{              > 78 7B 18 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000020C0A1874C0, 16 bytes long.
 Data: <P{              > 50 7B 18 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000020C0A186110, 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 0x0000020C0A186930, 16 bytes long.
 Data: <                > 88 08 17 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000020C0A180E10, 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 0x0000020C0A187650, 16 bytes long.
 Data: <`               > 60 08 17 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020C0A187470, 16 bytes long.
 Data: <8               > 38 08 17 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020C0A1872E0, 16 bytes long.
 Data: <                > 10 08 17 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020C0A187830, 16 bytes long.
 Data: <&#232;               > E8 07 17 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020C0A186D40, 16 bytes long.
 Data: <&#192;               > C0 07 17 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020C0A1877E0, 16 bytes long.
 Data: <                > 98 07 17 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020C0A1807B0, 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 0x0000020C0A186ED0, 16 bytes long.
 Data: <p               > 70 07 17 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020C0A170770, 320 bytes long.
 Data: <&#208;n      &#176;       > D0 6E 18 0A 0C 02 00 00 B0 07 18 0A 0C 02 00 00 
{290} normal block at 0x0000020C0A187420, 16 bytes long.
 Data: <0{              > 30 7B 18 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020C0A1876F0, 16 bytes long.
 Data: < {              > 08 7B 18 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020C0A180DB0, 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 0x0000020C0A187240, 16 bytes long.
 Data: <&#224;z              > E0 7A 18 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020C0A180D50, 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 0x0000020C0A1871F0, 16 bytes long.
 Data: <(z              > 28 7A 18 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020C0A186E30, 16 bytes long.
 Data: < z              > 00 7A 18 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020C0A186B60, 16 bytes long.
 Data: <&#216;y              > D8 79 18 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020C0A187010, 16 bytes long.
 Data: <&#176;y              > B0 79 18 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020C0A186B10, 16 bytes long.
 Data: < y              > 88 79 18 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020C0A187790, 16 bytes long.
 Data: <`y              > 60 79 18 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020C0A186F70, 16 bytes long.
 Data: <&#208;b              > D0 62 18 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020C0A1862D0, 40 bytes long.
 Data: <po      &#160;`      > 70 6F 18 0A 0C 02 00 00 A0 60 18 0A 0C 02 00 00 
{276} normal block at 0x0000020C0A1871A0, 16 bytes long.
 Data: <@y              > 40 79 18 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020C0A186F20, 16 bytes long.
 Data: < y              > 18 79 18 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020C0A180CF0, 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 0x0000020C0A186DE0, 16 bytes long.
 Data: <&#240;x              > F0 78 18 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020C0A1878F0, 992 bytes long.
 Data: <&#224;m      &#240;       > E0 6D 18 0A 0C 02 00 00 F0 0C 18 0A 0C 02 00 00 
{108} normal block at 0x0000020C0A180B10, 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 0x0000020C0A17A9B0, 16 bytes long.
 Data: <@&#221;              > 40 DD 16 0A 0C 02 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x0000020C0A16DD40, 40 bytes long.
 Data: <&#176;&#169;              > B0 A9 17 0A 0C 02 00 00 10 0B 18 0A 0C 02 00 00 
{85} normal block at 0x0000020C0A17A320, 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 0x0000020C0A17A550, 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 0x0000020C0A17A500, 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 0x0000020C0A17A140, 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 0x0000020C0A179EC0, 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 0x0000020C0A17A280, 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 0x0000020C0A179E20, 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 0x0000020C0A17AA50, 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 0x0000020C0A17A2D0, 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 0x0000020C0A17A190, 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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