Task 38644709

Name shp2_A24_A06_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND8673_0
Workunit 31590087
Created 9 May 2026, 8:17:50 UTC
Sent 9 May 2026, 8:17:51 UTC
Report deadline 14 May 2026, 8:17:51 UTC
Received 10 May 2026, 7:18:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652505
Run time 22 hours 32 min 3 sec
CPU time 22 hours 32 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,456.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 907.07 MB
Peak swap size 7.03 GB
Peak disk usage 3.95 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:54:47 (14984): wrapper (7.9.26016): starting
03:54:47 (14984): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
03:55:01 (14984): Library/usr/bin/tar.exe exited; CPU time 2.218750
03:55:01 (14984): 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\3\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\3\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
02:17:22 (14984): C:/Windows/system32/cmd.exe exited; CPU time 81121.515625
02:17:22 (14984): 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: 1217687143 bytes.
Dumping objects ->
{3835508} normal block at 0x00000208364554E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x00000208364556A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835486} normal block at 0x0000020836455320, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835475} normal block at 0x0000020836455470, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835464} normal block at 0x0000020836455780, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835433} normal block at 0x0000020838246510, 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) : {3835420} normal block at 0x0000020836450DB0, 8 bytes long.
 Data: <  &#151;6    > 00 00 97 36 08 02 00 00 
{3833957} normal block at 0x0000020836450810, 8 bytes long.
 Data: < &#218;C6    > 00 DA 43 36 08 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020836446990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020836447990, 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 0x00000208364560E0, 16 bytes long.
 Data: < oE6            > 18 6F 45 36 08 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020836456680, 16 bytes long.
 Data: <&#240;nE6            > F0 6E 45 36 08 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020836452520, 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 0x0000020836456220, 16 bytes long.
 Data: <&#200;nE6            > C8 6E 45 36 08 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000208364565E0, 16 bytes long.
 Data: <&#160;nE6            > A0 6E 45 36 08 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020836456A40, 16 bytes long.
 Data: <xnE6            > 78 6E 45 36 08 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020836456720, 16 bytes long.
 Data: <PnE6            > 50 6E 45 36 08 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002083643E7F0, 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 0x0000020836456040, 16 bytes long.
 Data: <x&#252;C6            > 78 FC 43 36 08 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000208364521C0, 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 0x00000208364561D0, 16 bytes long.
 Data: <P&#252;C6            > 50 FC 43 36 08 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020836456770, 16 bytes long.
 Data: <(&#252;C6            > 28 FC 43 36 08 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020836455C30, 16 bytes long.
 Data: < &#252;C6            > 00 FC 43 36 08 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020836456130, 16 bytes long.
 Data: <&#216;&#251;C6            > D8 FB 43 36 08 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020836455C80, 16 bytes long.
 Data: <&#176;&#251;C6            > B0 FB 43 36 08 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020836456900, 16 bytes long.
 Data: < &#251;C6            > 88 FB 43 36 08 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000208364519E0, 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 0x00000208364563B0, 16 bytes long.
 Data: <`&#251;C6            > 60 FB 43 36 08 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002083643FB60, 320 bytes long.
 Data: <&#176;cE6    &#224; E6    > B0 63 45 36 08 02 00 00 E0 19 45 36 08 02 00 00 
{274} normal block at 0x0000020836456590, 16 bytes long.
 Data: <0nE6            > 30 6E 45 36 08 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020836456540, 16 bytes long.
 Data: < nE6            > 08 6E 45 36 08 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020836452100, 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 0x00000208364564A0, 16 bytes long.
 Data: <&#224;mE6            > E0 6D 45 36 08 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020836452040, 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 0x0000020836456360, 16 bytes long.
 Data: <(mE6            > 28 6D 45 36 08 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000208364564F0, 16 bytes long.
 Data: < mE6            > 00 6D 45 36 08 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000208364566D0, 16 bytes long.
 Data: <&#216;lE6            > D8 6C 45 36 08 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020836455F00, 16 bytes long.
 Data: <&#176;lE6            > B0 6C 45 36 08 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000208364569F0, 16 bytes long.
 Data: < lE6            > 88 6C 45 36 08 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020836455EB0, 16 bytes long.
 Data: <`lE6            > 60 6C 45 36 08 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020836455E60, 16 bytes long.
 Data: <&#160;&#195;C6            > A0 C3 43 36 08 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002083643C3A0, 40 bytes long.
 Data: <`^E6     e$8    > 60 5E 45 36 08 02 00 00 10 65 24 38 08 02 00 00 
{260} normal block at 0x0000020836455FA0, 16 bytes long.
 Data: <@lE6            > 40 6C 45 36 08 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000208364569A0, 16 bytes long.
 Data: < lE6            > 18 6C 45 36 08 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000208364516E0, 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 0x0000020836456450, 16 bytes long.
 Data: <&#240;kE6            > F0 6B 45 36 08 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020836456BF0, 992 bytes long.
 Data: <PdE6    &#224; E6    > 50 64 45 36 08 02 00 00 E0 16 45 36 08 02 00 00 
{92} normal block at 0x0000020836451980, 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 0x00000208364514E0, 16 bytes long.
 Data: <&#192; E6            > C0 05 45 36 08 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000208364505C0, 40 bytes long.
 Data: <&#224; E6      E6    > E0 14 45 36 08 02 00 00 80 19 45 36 08 02 00 00 
{69} normal block at 0x0000020836450720, 16 bytes long.
 Data: < &#234;DE&#247;           > 80 EA 44 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020836450D10, 16 bytes long.
 Data: <@&#233;DE&#247;           > 40 E9 44 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020836450770, 16 bytes long.
 Data: <&#248;WAE&#247;           > F8 57 41 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000208364515D0, 16 bytes long.
 Data: <&#216;WAE&#247;           > D8 57 41 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020836450C70, 16 bytes long.
 Data: <P AE&#247;           > 50 04 41 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000208364509A0, 16 bytes long.
 Data: <0 AE&#247;           > 30 04 41 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020836451490, 16 bytes long.
 Data: <&#224; AE&#247;           > E0 02 41 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000208364507C0, 16 bytes long.
 Data: <  AE&#247;           > 10 04 41 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000208364509F0, 16 bytes long.
 Data: <p AE&#247;           > 70 04 41 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020836450950, 16 bytes long.
 Data: < &#192;?E&#247;           > 18 C0 3F 45 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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