Task 38583310

Name HIF2A_A16_A02_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND4550_0
Workunit 31547461
Created 14 Dec 2025, 1:05:48 UTC
Sent 14 Dec 2025, 1:05:53 UTC
Report deadline 19 Dec 2025, 1:05:53 UTC
Received 14 Dec 2025, 3:52:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 606938
Run time 2 hours 43 min 33 sec
CPU time 2 hours 41 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,797.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 439.26 MB
Peak swap size 6.49 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:09:17 (12260): wrapper (7.9.26016): starting
20:09:17 (12260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A02_0.pdb
QB_A16_A02_0.xml
QB_A16_A02_equil.pdb
QB_A16_A02.inpcrd
QB_A16_A02_input.yaml
QB_A16_A02_mdlambda.pdb
QB_A16_A02_min.pdb
QB_A16_A02_npt.pdb
QB_A16_A02.pdb
QB_A16_A02.prmtop
QB_A16_A02_sys.xml
QB_A16_A02_therm.pdb
run.bat
run.sh
20:09:18 (12260): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:09:18 (12260): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
22:52:15 (12260): C:/Windows/system32/cmd.exe exited; CPU time 9690.187500
22:52:15 (12260): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 117030207 bytes.
Dumping objects ->
{3835320} normal block at 0x000001C35F916C50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x000001C35F916A20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001C35F916470, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x000001C35F917190, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001C35F916390, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x000001C35F8BAED0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001C35DDE5740, 255 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) : {3835231} normal block at 0x000001C35DDF6BC0, 8 bytes long.
 Data: <  h_&#195;   > 00 00 68 5F C3 01 00 00 
{3834585} normal block at 0x000001C35DDFFA20, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001C35DDF6B70, 8 bytes long.
 Data: < z&#145;_&#195;   > 80 7A 91 5F C3 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001C35DDFFB60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C35DDEABE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001C35DE00CE0, 16 bytes long.
 Data: <&#168;1&#224;]&#195;           > A8 31 E0 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C35DE011E0, 16 bytes long.
 Data: < 1&#224;]&#195;           > 80 31 E0 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C35DDFC450, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001C35DE00C90, 16 bytes long.
 Data: <X1&#224;]&#195;           > 58 31 E0 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C35DE00B50, 16 bytes long.
 Data: <01&#224;]&#195;           > 30 31 E0 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C35DE01870, 16 bytes long.
 Data: < 1&#224;]&#195;           > 08 31 E0 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C35DE01280, 16 bytes long.
 Data: <&#224;0&#224;]&#195;           > E0 30 E0 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C35DDFAD70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001C35DE01820, 16 bytes long.
 Data: <&#184;&#183;&#222;]&#195;           > B8 B7 DE 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C35DDFC090, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001C35DE01640, 16 bytes long.
 Data: < &#183;&#222;]&#195;           > 90 B7 DE 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C35DE00BF0, 16 bytes long.
 Data: <h&#183;&#222;]&#195;           > 68 B7 DE 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C35DE017D0, 16 bytes long.
 Data: <@&#183;&#222;]&#195;           > 40 B7 DE 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C35DE01140, 16 bytes long.
 Data: < &#183;&#222;]&#195;           > 18 B7 DE 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C35DE00B00, 16 bytes long.
 Data: <&#240;&#182;&#222;]&#195;           > F0 B6 DE 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C35DE00BA0, 16 bytes long.
 Data: <&#200;&#182;&#222;]&#195;           > C8 B6 DE 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C35DDFC0F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001C35DE015F0, 16 bytes long.
 Data: <&#160;&#182;&#222;]&#195;           > A0 B6 DE 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C35DDEB6A0, 320 bytes long.
 Data: <&#240; &#224;]&#195;   &#240;&#192;&#223;]&#195;   > F0 15 E0 5D C3 01 00 00 F0 C0 DF 5D C3 01 00 00 
{268} normal block at 0x000001C35DE010F0, 16 bytes long.
 Data: <&#192;0&#224;]&#195;           > C0 30 E0 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C35DE014B0, 16 bytes long.
 Data: < 0&#224;]&#195;           > 98 30 E0 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C35DDFC6F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001C35DE00AB0, 16 bytes long.
 Data: <p0&#224;]&#195;           > 70 30 E0 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C35DDFC690, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001C35DE01410, 16 bytes long.
 Data: <&#184;/&#224;]&#195;           > B8 2F E0 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C35DE00F60, 16 bytes long.
 Data: < /&#224;]&#195;           > 90 2F E0 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C35DE015A0, 16 bytes long.
 Data: <h/&#224;]&#195;           > 68 2F E0 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C35DE013C0, 16 bytes long.
 Data: <@/&#224;]&#195;           > 40 2F E0 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C35DE01370, 16 bytes long.
 Data: < /&#224;]&#195;           > 18 2F E0 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C35DE01A00, 16 bytes long.
 Data: <&#240;.&#224;]&#195;           > F0 2E E0 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C35DE01910, 16 bytes long.
 Data: < &#173;&#223;]&#195;           > 00 AD DF 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C35DDFAD00, 40 bytes long.
 Data: <  &#224;]&#195;   &#208;&#174;&#139;_&#195;   > 10 19 E0 5D C3 01 00 00 D0 AE 8B 5F C3 01 00 00 
{254} normal block at 0x000001C35DE019B0, 16 bytes long.
 Data: <&#208;.&#224;]&#195;           > D0 2E E0 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C35DE00D80, 16 bytes long.
 Data: <&#168;.&#224;]&#195;           > A8 2E E0 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C35DDFC990, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001C35DE01550, 16 bytes long.
 Data: < .&#224;]&#195;           > 80 2E E0 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001C35DE02E80, 992 bytes long.
 Data: <P &#224;]&#195;    &#201;&#223;]&#195;   > 50 15 E0 5D C3 01 00 00 90 C9 DF 5D C3 01 00 00 
{86} normal block at 0x000001C35DDFCE70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001C35DDF69E0, 16 bytes long.
 Data: <&#176;&#178;&#223;]&#195;           > B0 B2 DF 5D C3 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001C35DDFB2B0, 40 bytes long.
 Data: <&#224;i&#223;]&#195;   p&#206;&#223;]&#195;   > E0 69 DF 5D C3 01 00 00 70 CE DF 5D C3 01 00 00 
{63} normal block at 0x000001C35DDF6530, 16 bytes long.
 Data: < &#234;G&#206;&#247;           > 80 EA 47 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C35DDF63A0, 16 bytes long.
 Data: <@&#233;G&#206;&#247;           > 40 E9 47 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C35DDF6710, 16 bytes long.
 Data: <&#248;WD&#206;&#247;           > F8 57 44 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C35DDF6210, 16 bytes long.
 Data: <&#216;WD&#206;&#247;           > D8 57 44 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C35DDF6DF0, 16 bytes long.
 Data: <P D&#206;&#247;           > 50 04 44 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C35DDF6030, 16 bytes long.
 Data: <0 D&#206;&#247;           > 30 04 44 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C35DDF6B20, 16 bytes long.
 Data: <&#224; D&#206;&#247;           > E0 02 44 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C35DDF6260, 16 bytes long.
 Data: <  D&#206;&#247;           > 10 04 44 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C35DDF6440, 16 bytes long.
 Data: <p D&#206;&#247;           > 70 04 44 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001C35DDF68F0, 16 bytes long.
 Data: < &#192;B&#206;&#247;           > 18 C0 42 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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