Task 38582551

Name HIF2A_A32_A23_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND0347_0
Workunit 31546853
Created 13 Dec 2025, 7:12:49 UTC
Sent 13 Dec 2025, 7:12:55 UTC
Report deadline 18 Dec 2025, 7:12:55 UTC
Received 13 Dec 2025, 13:53:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637325
Run time 6 hours 18 min 33 sec
CPU time 5 hours 56 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,572.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 653.57 MB
Peak swap size 1.91 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:36:12 (10528): wrapper (7.9.26016): starting
09:36:12 (10528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23_equil.pdb
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23_mdlambda.pdb
QB_A32_A23_min.pdb
QB_A32_A23_npt.pdb
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
QB_A32_A23_therm.pdb
run.bat
run.sh
09:36:14 (10528): Library/usr/bin/tar.exe exited; CPU time 0.046875
09:36:14 (10528): 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\0\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\0\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
15:52:57 (10528): C:/Windows/system32/cmd.exe exited; CPU time 21378.203125
15:52:57 (10528): 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: 257340279 bytes.
Dumping objects ->
{3835195} normal block at 0x0000021C92C30E60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000021C92C30D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x0000021C92C31100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x0000021C92C31090, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x0000021C92C31020, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x0000021C92CDC870, 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) : {3835106} normal block at 0x0000021C912B7070, 8 bytes long.
 Data: <  &&#145;    > 00 00 26 91 1C 02 00 00 
{3833949} normal block at 0x0000021C912B6F80, 8 bytes long.
 Data: <&#208;&#212;&#215;&#146;    > D0 D4 D7 92 1C 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000021C912C2400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021C912A6310, 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 0x0000021C912C3BC0, 16 bytes long.
 Data: <8F,&#145;            > 38 46 2C 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021C912C3620, 16 bytes long.
 Data: < F,&#145;            > 10 46 2C 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021C912BD050, 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 0x0000021C912C3B20, 16 bytes long.
 Data: <&#232;E,&#145;            > E8 45 2C 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021C912C38A0, 16 bytes long.
 Data: <&#192;E,&#145;            > C0 45 2C 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021C912C35D0, 16 bytes long.
 Data: < E,&#145;            > 98 45 2C 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021C912C3490, 16 bytes long.
 Data: <pE,&#145;            > 70 45 2C 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021C912BBAB0, 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 0x0000021C912C33A0, 16 bytes long.
 Data: <(&#206;+&#145;            > 28 CE 2B 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021C912BD590, 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 0x0000021C912C3580, 16 bytes long.
 Data: < &#206;+&#145;            > 00 CE 2B 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021C912C42A0, 16 bytes long.
 Data: <&#216;&#205;+&#145;            > D8 CD 2B 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021C912C3850, 16 bytes long.
 Data: <&#176;&#205;+&#145;            > B0 CD 2B 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021C912C33F0, 16 bytes long.
 Data: < &#205;+&#145;            > 88 CD 2B 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021C912C3800, 16 bytes long.
 Data: <`&#205;+&#145;            > 60 CD 2B 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021C912C3CB0, 16 bytes long.
 Data: <8&#205;+&#145;            > 38 CD 2B 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021C912BD710, 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 0x0000021C912C3990, 16 bytes long.
 Data: < &#205;+&#145;            > 10 CD 2B 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021C912BCD10, 320 bytes long.
 Data: < 9,&#145;     &#215;+&#145;    > 90 39 2C 91 1C 02 00 00 10 D7 2B 91 1C 02 00 00 
{270} normal block at 0x0000021C912C37B0, 16 bytes long.
 Data: <PE,&#145;            > 50 45 2C 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021C912C4250, 16 bytes long.
 Data: <(E,&#145;            > 28 45 2C 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021C912BD890, 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 0x0000021C912C3F80, 16 bytes long.
 Data: < E,&#145;            > 00 45 2C 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021C912BDE30, 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 0x0000021C912C41B0, 16 bytes long.
 Data: <HD,&#145;            > 48 44 2C 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021C912C3760, 16 bytes long.
 Data: < D,&#145;            > 20 44 2C 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021C912C3A80, 16 bytes long.
 Data: <&#248;C,&#145;            > F8 43 2C 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021C912C3DF0, 16 bytes long.
 Data: <&#208;C,&#145;            > D0 43 2C 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021C912C3F30, 16 bytes long.
 Data: <&#168;C,&#145;            > A8 43 2C 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021C912C3940, 16 bytes long.
 Data: < C,&#145;            > 80 43 2C 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021C912C3AD0, 16 bytes long.
 Data: <@&#186;+&#145;            > 40 BA 2B 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021C912BBA40, 40 bytes long.
 Data: <&#208;:,&#145;    p&#200;&#205;&#146;    > D0 3A 2C 91 1C 02 00 00 70 C8 CD 92 1C 02 00 00 
{256} normal block at 0x0000021C912C3710, 16 bytes long.
 Data: <`C,&#145;            > 60 43 2C 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021C912C3C60, 16 bytes long.
 Data: <8C,&#145;            > 38 43 2C 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000021C912BDAD0, 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 0x0000021C912C4160, 16 bytes long.
 Data: < C,&#145;            > 10 43 2C 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000021C912C4310, 992 bytes long.
 Data: <`A,&#145;    &#208;&#218;+&#145;    > 60 41 2C 91 1C 02 00 00 D0 DA 2B 91 1C 02 00 00 
{88} normal block at 0x0000021C912BDA70, 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 0x0000021C912B6EE0, 16 bytes long.
 Data: <`&#192;+&#145;            > 60 C0 2B 91 1C 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000021C912BC060, 40 bytes long.
 Data: <&#224;n+&#145;    p&#218;+&#145;    > E0 6E 2B 91 1C 02 00 00 70 DA 2B 91 1C 02 00 00 
{65} normal block at 0x0000021C912B6CB0, 16 bytes long.
 Data: < &#234;un&#246;           > 80 EA 75 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021C912B7020, 16 bytes long.
 Data: <@&#233;un&#246;           > 40 E9 75 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021C912B7340, 16 bytes long.
 Data: <&#248;Wrn&#246;           > F8 57 72 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021C912B6DF0, 16 bytes long.
 Data: <&#216;Wrn&#246;           > D8 57 72 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021C912B7200, 16 bytes long.
 Data: <P rn&#246;           > 50 04 72 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021C912B6E90, 16 bytes long.
 Data: <0 rn&#246;           > 30 04 72 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021C912B6DA0, 16 bytes long.
 Data: <&#224; rn&#246;           > E0 02 72 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021C912B7660, 16 bytes long.
 Data: <  rn&#246;           > 10 04 72 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021C912B6D50, 16 bytes long.
 Data: <p rn&#246;           > 70 04 72 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021C912B71B0, 16 bytes long.
 Data: < &#192;pn&#246;           > 18 C0 70 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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