Task 38614234

Name hif2a_A18_A08_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND0485_0
Workunit 31566612
Created 17 Apr 2026, 11:17:37 UTC
Sent 17 Apr 2026, 11:17:44 UTC
Report deadline 22 Apr 2026, 11:17:44 UTC
Received 17 Apr 2026, 13:50:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651966
Run time 2 hours 30 min 25 sec
CPU time 2 hours 29 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,653.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 506.68 MB
Peak swap size 12.53 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:19:26 (15932): wrapper (7.9.26016): starting
13:19:26 (15932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
13:19:27 (15932): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:19:27 (15932): 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\7\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\7\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
15:49:07 (15932): C:/Windows/system32/cmd.exe exited; CPU time 8980.562500
15:49:07 (15932): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 130029549 bytes.
Dumping objects ->
{3835679} normal block at 0x000001B035A1C9D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835668} normal block at 0x000001B035A1CEA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835657} normal block at 0x000001B033C44690, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835646} normal block at 0x000001B033C44620, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x000001B033C44930, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835604} normal block at 0x000001B035A684C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835593} normal block at 0x000001B033C3BDD0, 200 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) : {3835590} normal block at 0x000001B033C3D4C0, 8 bytes long.
 Data: <   4&#176;   > 00 00 17 34 B0 01 00 00 
{3834756} normal block at 0x000001B033C3C210, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001B033C3D740, 8 bytes long.
 Data: < &#214;&#194;3&#176;   > 20 D6 C2 33 B0 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B033C30DD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B033C32250, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001B033C46090, 16 bytes long.
 Data: < e&#196;3&#176;           > 18 65 C4 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B033C45FA0, 16 bytes long.
 Data: <&#240;d&#196;3&#176;           > F0 64 C4 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B033C41460, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001B033C45870, 16 bytes long.
 Data: <&#200;d&#196;3&#176;           > C8 64 C4 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B033C45EB0, 16 bytes long.
 Data: <&#160;d&#196;3&#176;           > A0 64 C4 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B033C46180, 16 bytes long.
 Data: <xd&#196;3&#176;           > 78 64 C4 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B033C456E0, 16 bytes long.
 Data: <Pd&#196;3&#176;           > 50 64 C4 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B033C44700, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001B033C455A0, 16 bytes long.
 Data: <8&#253;&#194;3&#176;           > 38 FD C2 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B033C40DA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001B033C45780, 16 bytes long.
 Data: < &#253;&#194;3&#176;           > 10 FD C2 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B033C45640, 16 bytes long.
 Data: <&#232;&#252;&#194;3&#176;           > E8 FC C2 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B033C45370, 16 bytes long.
 Data: <&#192;&#252;&#194;3&#176;           > C0 FC C2 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B033C452D0, 16 bytes long.
 Data: < &#252;&#194;3&#176;           > 98 FC C2 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B033C453C0, 16 bytes long.
 Data: <p&#252;&#194;3&#176;           > 70 FC C2 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B033C45820, 16 bytes long.
 Data: <H&#252;&#194;3&#176;           > 48 FC C2 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B033C40620, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001B033C45280, 16 bytes long.
 Data: < &#252;&#194;3&#176;           > 20 FC C2 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B033C2FC20, 320 bytes long.
 Data: < R&#196;3&#176;     &#196;3&#176;   > 80 52 C4 33 B0 01 00 00 20 06 C4 33 B0 01 00 00 
{274} normal block at 0x000001B033C45230, 16 bytes long.
 Data: <0d&#196;3&#176;           > 30 64 C4 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B033C45550, 16 bytes long.
 Data: < d&#196;3&#176;           > 08 64 C4 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B033C413A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001B033C46040, 16 bytes long.
 Data: <&#224;c&#196;3&#176;           > E0 63 C4 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B033C41520, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001B033C45F50, 16 bytes long.
 Data: <(c&#196;3&#176;           > 28 63 C4 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B033C45F00, 16 bytes long.
 Data: < c&#196;3&#176;           > 00 63 C4 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B033C459B0, 16 bytes long.
 Data: <&#216;b&#196;3&#176;           > D8 62 C4 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B033C45460, 16 bytes long.
 Data: <&#176;b&#196;3&#176;           > B0 62 C4 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B033C45730, 16 bytes long.
 Data: < b&#196;3&#176;           > 88 62 C4 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B033C45C80, 16 bytes long.
 Data: <`b&#196;3&#176;           > 60 62 C4 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B033C45E10, 16 bytes long.
 Data: <&#160;I&#196;3&#176;           > A0 49 C4 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B033C449A0, 40 bytes long.
 Data: < ^&#196;3&#176;   &#192;&#132;&#166;5&#176;   > 10 5E C4 33 B0 01 00 00 C0 84 A6 35 B0 01 00 00 
{260} normal block at 0x000001B033C45E60, 16 bytes long.
 Data: <@b&#196;3&#176;           > 40 62 C4 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B033C45DC0, 16 bytes long.
 Data: < b&#196;3&#176;           > 18 62 C4 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B033C412E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001B033C45D70, 16 bytes long.
 Data: <&#240;a&#196;3&#176;           > F0 61 C4 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B033C461F0, 992 bytes long.
 Data: <p]&#196;3&#176;   &#224; &#196;3&#176;   > 70 5D C4 33 B0 01 00 00 E0 12 C4 33 B0 01 00 00 
{92} normal block at 0x000001B033C41400, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001B033C3DB00, 16 bytes long.
 Data: <&#160;&#227;&#194;3&#176;           > A0 E3 C2 33 B0 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B033C2E3A0, 40 bytes long.
 Data: < &#219;&#195;3&#176;     &#196;3&#176;   > 00 DB C3 33 B0 01 00 00 00 14 C4 33 B0 01 00 00 
{69} normal block at 0x000001B033C3D920, 16 bytes long.
 Data: < &#234;&#155; &#246;           > 80 EA 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B033C3CF70, 16 bytes long.
 Data: <@&#233;&#155; &#246;           > 40 E9 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B033C3D5B0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B033C3DD30, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B033C3D7E0, 16 bytes long.
 Data: <P   &#246;           > 50 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B033C3D600, 16 bytes long.
 Data: <0   &#246;           > 30 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B033C3D470, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B033C3D420, 16 bytes long.
 Data: <    &#246;           > 10 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B033C3DCE0, 16 bytes long.
 Data: <p   &#246;           > 70 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B033C3D6A0, 16 bytes long.
 Data: < &#192;&#150; &#246;           > 18 C0 96 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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