Task 38608506

Name hif2a_A02_A08_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND9543_1
Workunit 31561792
Created 14 Apr 2026, 16:40:11 UTC
Sent 14 Apr 2026, 16:40:48 UTC
Report deadline 19 Apr 2026, 16:40:48 UTC
Received 15 Apr 2026, 4:49:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647827
Run time 2 hours 5 min 7 sec
CPU time 2 hours 5 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 32,266.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 506.18 MB
Peak swap size 9.58 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:45:56 (47424): wrapper (7.9.26016): starting
20:45:56 (47424): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
20:45:57 (47424): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:45:57 (47424): 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\24\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\24\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
22:48:36 (47424): C:/Windows/system32/cmd.exe exited; CPU time 7507.484375
22:48:36 (47424): called boinc_finish(0)
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: 170902977 bytes.
Dumping objects ->
{3835571} normal block at 0x0000023D04A7B1A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835560} normal block at 0x0000023D04A7B360, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x0000023D04A7ADB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835538} normal block at 0x0000023D02DC45D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x0000023D02DC4790, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835496} normal block at 0x0000023D04A649B0, 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) : {3835483} normal block at 0x0000023D02DBE680, 8 bytes long.
 Data: <  &#211; =   > 00 00 D3 02 3D 02 00 00 
{3833951} normal block at 0x0000023D02DBE360, 8 bytes long.
 Data: <&#208;&#214;&#218; =   > D0 D6 DA 02 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000023D02DB1D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023D02DAE960, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000023D02DC6690, 16 bytes long.
 Data: < q&#220; =           > 08 71 DC 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023D02DC5FB0, 16 bytes long.
 Data: <&#224;p&#220; =           > E0 70 DC 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023D02DC1690, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000023D02DC65F0, 16 bytes long.
 Data: <&#184;p&#220; =           > B8 70 DC 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023D02DC6550, 16 bytes long.
 Data: < p&#220; =           > 90 70 DC 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023D02DC6190, 16 bytes long.
 Data: <hp&#220; =           > 68 70 DC 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023D02DC6370, 16 bytes long.
 Data: <@p&#220; =           > 40 70 DC 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023D02DC4AA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000023D02DC64B0, 16 bytes long.
 Data: <H &#219; =           > 48 14 DB 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023D02DC1E70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000023D02DC6140, 16 bytes long.
 Data: <  &#219; =           > 20 14 DB 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023D02DC60F0, 16 bytes long.
 Data: <&#248; &#219; =           > F8 13 DB 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023D02DC5F60, 16 bytes long.
 Data: <&#208; &#219; =           > D0 13 DB 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023D02DC6CD0, 16 bytes long.
 Data: <&#168; &#219; =           > A8 13 DB 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023D02DC5EC0, 16 bytes long.
 Data: <  &#219; =           > 80 13 DB 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023D02DC6500, 16 bytes long.
 Data: <X &#219; =           > 58 13 DB 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023D02DC1DB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000023D02DC6960, 16 bytes long.
 Data: <0 &#219; =           > 30 13 DB 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023D02DB1330, 320 bytes long.
 Data: <`i&#220; =   &#176; &#220; =   > 60 69 DC 02 3D 02 00 00 B0 1D DC 02 3D 02 00 00 
{271} normal block at 0x0000023D02DC6280, 16 bytes long.
 Data: < p&#220; =           > 20 70 DC 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023D02DC6910, 16 bytes long.
 Data: <&#248;o&#220; =           > F8 6F DC 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023D02DC1E10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000023D02DC6C80, 16 bytes long.
 Data: <&#208;o&#220; =           > D0 6F DC 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023D02DC1B70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000023D02DC6C30, 16 bytes long.
 Data: < o&#220; =           > 18 6F DC 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023D02DC6460, 16 bytes long.
 Data: <&#240;n&#220; =           > F0 6E DC 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023D02DC60A0, 16 bytes long.
 Data: <&#200;n&#220; =           > C8 6E DC 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023D02DC6BE0, 16 bytes long.
 Data: <&#160;n&#220; =           > A0 6E DC 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023D02DC5F10, 16 bytes long.
 Data: <xn&#220; =           > 78 6E DC 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023D02DC5E20, 16 bytes long.
 Data: <Pn&#220; =           > 50 6E DC 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023D02DC6B40, 16 bytes long.
 Data: <0J&#220; =           > 30 4A DC 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023D02DC4A30, 40 bytes long.
 Data: <@k&#220; =   &#176;I&#166; =   > 40 6B DC 02 3D 02 00 00 B0 49 A6 04 3D 02 00 00 
{257} normal block at 0x0000023D02DC6A50, 16 bytes long.
 Data: <0n&#220; =           > 30 6E DC 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023D02DC6050, 16 bytes long.
 Data: < n&#220; =           > 08 6E DC 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023D02DC17B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000023D02DC63C0, 16 bytes long.
 Data: <&#224;m&#220; =           > E0 6D DC 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000023D02DC6DE0, 992 bytes long.
 Data: <&#192;c&#220; =   &#176; &#220; =   > C0 63 DC 02 3D 02 00 00 B0 17 DC 02 3D 02 00 00 
{89} normal block at 0x0000023D02DC1750, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000023D02DBDD70, 16 bytes long.
 Data: <PI&#220; =           > 50 49 DC 02 3D 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000023D02DC4950, 40 bytes long.
 Data: <p&#221;&#219; =   P &#220; =   > 70 DD DB 02 3D 02 00 00 50 17 DC 02 3D 02 00 00 
{66} normal block at 0x0000023D02DBDCD0, 16 bytes long.
 Data: < &#234;? &#246;           > 80 EA 3F 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023D02DBDF50, 16 bytes long.
 Data: <@&#233;? &#246;           > 40 E9 3F 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023D02DBE400, 16 bytes long.
 Data: <&#248;W< &#246;           > F8 57 3C 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023D02DBE090, 16 bytes long.
 Data: <&#216;W< &#246;           > D8 57 3C 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023D02DBE540, 16 bytes long.
 Data: <P < &#246;           > 50 04 3C 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023D02DBDD20, 16 bytes long.
 Data: <0 < &#246;           > 30 04 3C 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023D02DBE720, 16 bytes long.
 Data: <&#224; < &#246;           > E0 02 3C 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023D02DBDC80, 16 bytes long.
 Data: <  < &#246;           > 10 04 3C 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023D02DBDB40, 16 bytes long.
 Data: <p < &#246;           > 70 04 3C 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023D02DBE810, 16 bytes long.
 Data: < &#192;: &#246;           > 18 C0 3A 16 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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