Task 38583000

Name HIF2A_A21_A08_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND3000_1
Workunit 31547191
Created 13 Dec 2025, 16:57:51 UTC
Sent 13 Dec 2025, 16:57:54 UTC
Report deadline 18 Dec 2025, 16:57:54 UTC
Received 13 Dec 2025, 23:28:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615074
Run time 6 hours 5 min 37 sec
CPU time 6 hours 5 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,857.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 462.45 MB
Peak swap size 10.98 GB
Peak disk usage 3.73 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:00:25 (14708): wrapper (7.9.26016): starting
18:00:25 (14708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A08_0.pdb
QB_A21_A08_0.xml
QB_A21_A08_equil.pdb
QB_A21_A08.inpcrd
QB_A21_A08_input.yaml
QB_A21_A08_mdlambda.pdb
QB_A21_A08_min.pdb
QB_A21_A08_npt.pdb
QB_A21_A08.pdb
QB_A21_A08.prmtop
QB_A21_A08_sys.xml
QB_A21_A08_therm.pdb
run.bat
run.sh
18:00:27 (14708): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:00:27 (14708): 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\28\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\28\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
23:56:25 (14708): C:/Windows/system32/cmd.exe exited; CPU time 21937.734375
23:56:25 (14708): 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: 311536719 bytes.
Dumping objects ->
{3835221} normal block at 0x00000259EA026AB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x00000259EA0267A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x00000259EA026B20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835188} normal block at 0x00000259EA026A40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x00000259EA0269D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835146} normal block at 0x00000259EBD032B0, 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) : {3835133} normal block at 0x00000259E9FF87B0, 8 bytes long.
 Data: <  &#252;&#233;Y   > 00 00 FC E9 59 02 00 00 
{3833949} normal block at 0x00000259E9FF8670, 8 bytes long.
 Data: <&#208; &#214;&#235;Y   > D0 17 D6 EB 59 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000259EA001F40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000259E9FEABE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000259EA0033E0, 16 bytes long.
 Data: <&#232;A &#234;Y           > E8 41 00 EA 59 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000259EA003340, 16 bytes long.
 Data: <&#192;A &#234;Y           > C0 41 00 EA 59 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000259E9FFE670, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000259EA0037A0, 16 bytes long.
 Data: < A &#234;Y           > 98 41 00 EA 59 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000259EA0032F0, 16 bytes long.
 Data: <pA &#234;Y           > 70 41 00 EA 59 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000259EA003160, 16 bytes long.
 Data: <HA &#234;Y           > 48 41 00 EA 59 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000259EA003660, 16 bytes long.
 Data: < A &#234;Y           > 20 41 00 EA 59 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000259E9FFCFD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000259EA002F30, 16 bytes long.
 Data: < \&#254;&#233;Y           > 08 5C FE E9 59 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000259E9FFEF10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000259EA002EE0, 16 bytes long.
 Data: <&#224;[&#254;&#233;Y           > E0 5B FE E9 59 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000259EA002E90, 16 bytes long.
 Data: <&#184;[&#254;&#233;Y           > B8 5B FE E9 59 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000259EA003570, 16 bytes long.
 Data: < [&#254;&#233;Y           > 90 5B FE E9 59 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000259EA003070, 16 bytes long.
 Data: <h[&#254;&#233;Y           > 68 5B FE E9 59 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000259EA0032A0, 16 bytes long.
 Data: <@[&#254;&#233;Y           > 40 5B FE E9 59 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000259EA002DF0, 16 bytes long.
 Data: < [&#254;&#233;Y           > 18 5B FE E9 59 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000259E9FFEC10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000259EA003A70, 16 bytes long.
 Data: <&#240;Z&#254;&#233;Y           > F0 5A FE E9 59 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000259E9FE5AF0, 320 bytes long.
 Data: <p: &#234;Y    &#236;&#255;&#233;Y   > 70 3A 00 EA 59 02 00 00 10 EC FF E9 59 02 00 00 
{270} normal block at 0x00000259EA0031B0, 16 bytes long.
 Data: < A &#234;Y           > 00 41 00 EA 59 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000259EA002E40, 16 bytes long.
 Data: <&#216;@ &#234;Y           > D8 40 00 EA 59 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000259E9FFED90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000259EA002FD0, 16 bytes long.
 Data: <&#176;@ &#234;Y           > B0 40 00 EA 59 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000259E9FFE610, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000259EA003CA0, 16 bytes long.
 Data: <&#248;? &#234;Y           > F8 3F 00 EA 59 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000259EA003520, 16 bytes long.
 Data: <&#208;? &#234;Y           > D0 3F 00 EA 59 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000259EA0035C0, 16 bytes long.
 Data: <&#168;? &#234;Y           > A8 3F 00 EA 59 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000259EA003A20, 16 bytes long.
 Data: < ? &#234;Y           > 80 3F 00 EA 59 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000259EA0039D0, 16 bytes long.
 Data: <X? &#234;Y           > 58 3F 00 EA 59 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000259EA003020, 16 bytes long.
 Data: <0? &#234;Y           > 30 3F 00 EA 59 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000259EA002DA0, 16 bytes long.
 Data: < &#209;&#255;&#233;Y           > 20 D1 FF E9 59 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000259E9FFD120, 40 bytes long.
 Data: <&#160;- &#234;Y   &#176;2&#208;&#235;Y   > A0 2D 00 EA 59 02 00 00 B0 32 D0 EB 59 02 00 00 
{256} normal block at 0x00000259EA003C50, 16 bytes long.
 Data: < ? &#234;Y           > 10 3F 00 EA 59 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000259EA003700, 16 bytes long.
 Data: <&#232;> &#234;Y           > E8 3E 00 EA 59 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000259E9FFE3D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000259EA003C00, 16 bytes long.
 Data: <&#192;> &#234;Y           > C0 3E 00 EA 59 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000259EA003EC0, 992 bytes long.
 Data: < < &#234;Y   &#208;&#227;&#255;&#233;Y   > 00 3C 00 EA 59 02 00 00 D0 E3 FF E9 59 02 00 00 
{88} normal block at 0x00000259E9FFE250, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000259E9FF80D0, 16 bytes long.
 Data: < &#206;&#255;&#233;Y           > 10 CE FF E9 59 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000259E9FFCE10, 40 bytes long.
 Data: <&#208; &#255;&#233;Y   P&#226;&#255;&#233;Y   > D0 80 FF E9 59 02 00 00 50 E2 FF E9 59 02 00 00 
{65} normal block at 0x00000259E9FF8580, 16 bytes long.
 Data: < &#234;z&#235;&#246;           > 80 EA 7A EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000259E9FF88A0, 16 bytes long.
 Data: <@&#233;z&#235;&#246;           > 40 E9 7A EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000259E9FF8F30, 16 bytes long.
 Data: <&#248;Ww&#235;&#246;           > F8 57 77 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000259E9FF8E40, 16 bytes long.
 Data: <&#216;Ww&#235;&#246;           > D8 57 77 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000259E9FF8300, 16 bytes long.
 Data: <P w&#235;&#246;           > 50 04 77 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000259E9FF8B20, 16 bytes long.
 Data: <0 w&#235;&#246;           > 30 04 77 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000259E9FF8BC0, 16 bytes long.
 Data: <&#224; w&#235;&#246;           > E0 02 77 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000259E9FF81C0, 16 bytes long.
 Data: <  w&#235;&#246;           > 10 04 77 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000259E9FF8D50, 16 bytes long.
 Data: <p w&#235;&#246;           > 70 04 77 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000259E9FF8080, 16 bytes long.
 Data: < &#192;u&#235;&#246;           > 18 C0 75 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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