Task 38584385

Name HIF2A_A21_A07_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND6726_1
Workunit 31546179
Created 17 Dec 2025, 14:14:15 UTC
Sent 17 Dec 2025, 14:14:19 UTC
Report deadline 22 Dec 2025, 14:14:19 UTC
Received 17 Dec 2025, 22:14:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610109
Run time 7 hours 58 min 12 sec
CPU time 6 hours 28 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,308.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 483.51 MB
Peak swap size 18.49 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:17:17 (26228): wrapper (7.9.26016): starting
09:17:17 (26228): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07_equil.pdb
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07_mdlambda.pdb
QB_A21_A07_min.pdb
QB_A21_A07_npt.pdb
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
QB_A21_A07_therm.pdb
run.bat
run.sh
09:17:19 (26228): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:17:19 (26228): 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\5\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\5\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:13:14 (26228): C:/Windows/system32/cmd.exe exited; CPU time 23332.187500
17:13:14 (26228): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 350113441 bytes.
Dumping objects ->
{3835360} normal block at 0x000000000052B980, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835349} normal block at 0x000000000052BBB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835338} normal block at 0x000000000052BC20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835327} normal block at 0x0000000000505FA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835316} normal block at 0x0000000000506400, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835285} normal block at 0x00000000026E8890, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x000000000056BF20, 141 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) : {3835271} normal block at 0x00000000004FE8D0, 8 bytes long.
 Data: <  G     > 00 00 47 00 00 00 00 00 
{3834614} normal block at 0x000000000056B8A0, 141 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 0x00000000004FE060, 8 bytes long.
 Data: <&#176;&#216;N     > B0 D8 4E 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000000004F1D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000000004F2870, 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 0x0000000000507590, 16 bytes long.
 Data: < {P             > 08 7B 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000000000507450, 16 bytes long.
 Data: <&#224;zP             > E0 7A 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000000000502960, 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 0x0000000000506E60, 16 bytes long.
 Data: <&#184;zP             > B8 7A 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000000005069B0, 16 bytes long.
 Data: < zP             > 90 7A 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000000000507220, 16 bytes long.
 Data: <hzP             > 68 7A 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000000000506A50, 16 bytes long.
 Data: <@zP             > 40 7A 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000000005064E0, 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 0x0000000000506910, 16 bytes long.
 Data: <&#184;fP             > B8 66 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000005021E0, 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 0x00000000005075E0, 16 bytes long.
 Data: < fP             > 90 66 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000000005070E0, 16 bytes long.
 Data: <hfP             > 68 66 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000000000506870, 16 bytes long.
 Data: <@fP             > 40 66 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000000005074F0, 16 bytes long.
 Data: < fP             > 18 66 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000000000507400, 16 bytes long.
 Data: <&#240;eP             > F0 65 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000000000507630, 16 bytes long.
 Data: <&#200;eP             > C8 65 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000000005028A0, 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 0x0000000000507540, 16 bytes long.
 Data: <&#160;eP             > A0 65 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000005065A0, 320 bytes long.
 Data: <@uP     &#160;(P     > 40 75 50 00 00 00 00 00 A0 28 50 00 00 00 00 00 
{274} normal block at 0x0000000000506820, 16 bytes long.
 Data: < zP             > 20 7A 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000000000507360, 16 bytes long.
 Data: <&#248;yP             > F8 79 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000000000501C40, 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 0x0000000000507680, 16 bytes long.
 Data: <&#208;yP             > D0 79 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000000000502840, 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 0x00000000005073B0, 16 bytes long.
 Data: < yP             > 18 79 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000000005068C0, 16 bytes long.
 Data: <&#240;xP             > F0 78 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000000000507130, 16 bytes long.
 Data: <&#200;xP             > C8 78 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000000000507310, 16 bytes long.
 Data: <&#160;xP             > A0 78 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000000005072C0, 16 bytes long.
 Data: <xxP             > 78 78 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000000000506E10, 16 bytes long.
 Data: <PxP             > 50 78 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000000005071D0, 16 bytes long.
 Data: <&#224;]P             > E0 5D 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000000000505DE0, 40 bytes long.
 Data: <&#208;qP       n     > D0 71 50 00 00 00 00 00 90 88 6E 02 00 00 00 00 
{260} normal block at 0x0000000000506FA0, 16 bytes long.
 Data: <0xP             > 30 78 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000000000507270, 16 bytes long.
 Data: < xP             > 08 78 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000000000502180, 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 0x0000000000506D70, 16 bytes long.
 Data: <&#224;wP             > E0 77 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000000005077E0, 992 bytes long.
 Data: <pmP      !P     > 70 6D 50 00 00 00 00 00 80 21 50 00 00 00 00 00 
{92} normal block at 0x0000000000501FA0, 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 0x00000000004FE9C0, 16 bytes long.
 Data: < `P             > 10 60 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000000000506010, 40 bytes long.
 Data: <&#192;&#233;O     &#160; P     > C0 E9 4F 00 00 00 00 00 A0 1F 50 00 00 00 00 00 
{69} normal block at 0x00000000004FE330, 16 bytes long.
 Data: < &#234;&#247; &#247;           > 80 EA F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000000004FDFC0, 16 bytes long.
 Data: <@&#233;&#247; &#247;           > 40 E9 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000000004FE290, 16 bytes long.
 Data: <&#248;W&#244; &#247;           > F8 57 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000000004FE650, 16 bytes long.
 Data: <&#216;W&#244; &#247;           > D8 57 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000000004FE100, 16 bytes long.
 Data: <P &#244; &#247;           > 50 04 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000000004FE420, 16 bytes long.
 Data: <0 &#244; &#247;           > 30 04 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000000004FE2E0, 16 bytes long.
 Data: <&#224; &#244; &#247;           > E0 02 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000000004FDF70, 16 bytes long.
 Data: <  &#244; &#247;           > 10 04 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000000004FE830, 16 bytes long.
 Data: <p &#244; &#247;           > 70 04 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000000004FEBF0, 16 bytes long.
 Data: < &#192;&#242; &#247;           > 18 C0 F2 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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