Task 38583092

Name HIF2A_A36_A09_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND0265_1
Workunit 31546050
Created 13 Dec 2025, 19:09:05 UTC
Sent 13 Dec 2025, 19:09:08 UTC
Report deadline 18 Dec 2025, 19:09:08 UTC
Received 14 Dec 2025, 4:48:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648095
Run time 4 hours 59 min 50 sec
CPU time 4 hours 40 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,151.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 449.96 MB
Peak swap size 6.53 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:27:07 (13896): wrapper (7.9.26016): starting
17:27:07 (13896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A09_0.pdb
QB_A36_A09_0.xml
QB_A36_A09_equil.pdb
QB_A36_A09.inpcrd
QB_A36_A09_input.yaml
QB_A36_A09_mdlambda.pdb
QB_A36_A09_min.pdb
QB_A36_A09_npt.pdb
QB_A36_A09.pdb
QB_A36_A09.prmtop
QB_A36_A09_sys.xml
QB_A36_A09_therm.pdb
run.bat
run.sh
17:27:08 (13896): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:27:08 (13896): 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
22:26:07 (13896): C:/Windows/system32/cmd.exe exited; CPU time 16844.984375
22:26:07 (13896): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 254189995 bytes.
Dumping objects ->
{3835566} normal block at 0x000001D10E797210, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000001D10E796F00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000001D10E796DB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x000001D10E796E90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000001D10E797130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x000001D1103CBF00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000001D10E77FF50, 235 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) : {3835477} normal block at 0x000001D10E78DBE0, 8 bytes long.
 Data: <  r &#209;   > 00 00 72 0E D1 01 00 00 
{3834701} normal block at 0x000001D10E77BCB0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001D10E78E040, 8 bytes long.
 Data: <0&#211;w &#209;   > 30 D3 77 0E D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D10E781260, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D10E781A50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001D10E796130, 16 bytes long.
 Data: <&#200;iy &#209;           > C8 69 79 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D10E796360, 16 bytes long.
 Data: <&#160;iy &#209;           > A0 69 79 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D10E791DE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001D10E795910, 16 bytes long.
 Data: <xiy &#209;           > 78 69 79 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D10E7958C0, 16 bytes long.
 Data: <Piy &#209;           > 50 69 79 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D10E795F50, 16 bytes long.
 Data: <(iy &#209;           > 28 69 79 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D10E796040, 16 bytes long.
 Data: < iy &#209;           > 00 69 79 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D10E796D40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001D10E795F00, 16 bytes long.
 Data: <&#232;&#176;w &#209;           > E8 B0 77 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D10E791960, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001D10E796310, 16 bytes long.
 Data: <&#192;&#176;w &#209;           > C0 B0 77 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D10E795C80, 16 bytes long.
 Data: < &#176;w &#209;           > 98 B0 77 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D10E796400, 16 bytes long.
 Data: <p&#176;w &#209;           > 70 B0 77 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D10E796590, 16 bytes long.
 Data: <H&#176;w &#209;           > 48 B0 77 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D10E795960, 16 bytes long.
 Data: < &#176;w &#209;           > 20 B0 77 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D10E7960E0, 16 bytes long.
 Data: <&#248;&#175;w &#209;           > F8 AF 77 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D10E791660, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001D10E795E10, 16 bytes long.
 Data: <&#208;&#175;w &#209;           > D0 AF 77 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D10E77AFD0, 320 bytes long.
 Data: < ^y &#209;   ` y &#209;   > 10 5E 79 0E D1 01 00 00 60 16 79 0E D1 01 00 00 
{272} normal block at 0x000001D10E7965E0, 16 bytes long.
 Data: <&#224;hy &#209;           > E0 68 79 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D10E7962C0, 16 bytes long.
 Data: <&#184;hy &#209;           > B8 68 79 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D10E7918A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001D10E795DC0, 16 bytes long.
 Data: < hy &#209;           > 90 68 79 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D10E791D80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001D10E795870, 16 bytes long.
 Data: <&#216;gy &#209;           > D8 67 79 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D10E795A50, 16 bytes long.
 Data: <&#176;gy &#209;           > B0 67 79 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D10E795EB0, 16 bytes long.
 Data: < gy &#209;           > 88 67 79 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D10E795FF0, 16 bytes long.
 Data: <`gy &#209;           > 60 67 79 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D10E795B40, 16 bytes long.
 Data: <8gy &#209;           > 38 67 79 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D10E795820, 16 bytes long.
 Data: < gy &#209;           > 10 67 79 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D10E796090, 16 bytes long.
 Data: <&#208;ly &#209;           > D0 6C 79 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D10E796CD0, 40 bytes long.
 Data: < `y &#209;    &#191;< &#209;   > 90 60 79 0E D1 01 00 00 00 BF 3C 10 D1 01 00 00 
{258} normal block at 0x000001D10E796270, 16 bytes long.
 Data: <&#240;fy &#209;           > F0 66 79 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D10E7957D0, 16 bytes long.
 Data: <&#200;fy &#209;           > C8 66 79 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D10E791840, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001D10E795780, 16 bytes long.
 Data: <&#160;fy &#209;           > A0 66 79 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D10E7966A0, 992 bytes long.
 Data: < Wy &#209;   @ y &#209;   > 80 57 79 0E D1 01 00 00 40 18 79 0E D1 01 00 00 
{90} normal block at 0x000001D10E791BA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001D10E78DFF0, 16 bytes long.
 Data: <p&#205;w &#209;           > 70 CD 77 0E D1 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001D10E77CD70, 40 bytes long.
 Data: <&#240;&#223;x &#209;   &#160; y &#209;   > F0 DF 78 0E D1 01 00 00 A0 1B 79 0E D1 01 00 00 
{67} normal block at 0x000001D10E78DF50, 16 bytes long.
 Data: < &#234;( &#246;           > 80 EA 28 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D10E78E810, 16 bytes long.
 Data: <@&#233;( &#246;           > 40 E9 28 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D10E78E630, 16 bytes long.
 Data: <&#248;W% &#246;           > F8 57 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D10E78DEB0, 16 bytes long.
 Data: <&#216;W% &#246;           > D8 57 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D10E78E1D0, 16 bytes long.
 Data: <P % &#246;           > 50 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D10E78E5E0, 16 bytes long.
 Data: <0 % &#246;           > 30 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D10E78E7C0, 16 bytes long.
 Data: <&#224; % &#246;           > E0 02 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D10E78DB40, 16 bytes long.
 Data: <  % &#246;           > 10 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D10E78E950, 16 bytes long.
 Data: <p % &#246;           > 70 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D10E78DF00, 16 bytes long.
 Data: < &#192;# &#246;           > 18 C0 23 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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