Task 38583097

Name HIF2A_A07_A04_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND8573_0
Workunit 31547293
Created 13 Dec 2025, 19:14:35 UTC
Sent 13 Dec 2025, 19:14:46 UTC
Report deadline 18 Dec 2025, 19:14:46 UTC
Received 14 Dec 2025, 2:46:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 3 hours 3 min 24 sec
CPU time 3 hours 1 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,610.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 452.31 MB
Peak swap size 6.57 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:44:09 (159080): wrapper (7.9.26016): starting
00:44:09 (159080): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A04_0.pdb
QB_A07_A04_0.xml
QB_A07_A04_equil.pdb
QB_A07_A04.inpcrd
QB_A07_A04_input.yaml
QB_A07_A04_mdlambda.pdb
QB_A07_A04_min.pdb
QB_A07_A04_npt.pdb
QB_A07_A04.pdb
QB_A07_A04.prmtop
QB_A07_A04_sys.xml
QB_A07_A04_therm.pdb
run.bat
run.sh
00:44:10 (159080): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:44:10 (159080): 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\17\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\17\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
03:46:23 (159080): C:/Windows/system32/cmd.exe exited; CPU time 10906.234375
03:46:23 (159080): 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: 209152133 bytes.
Dumping objects ->
{3835260} normal block at 0x000002535FF866D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000002535FF86AC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000002535FF87070, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x000002535FF86A50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000002535FF86CF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x00000253619EC350, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x0000025361A89A90, 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) : {3835171} normal block at 0x000002535FF586E0, 8 bytes long.
 Data: <  &#235;_S   > 00 00 EB 5F 53 02 00 00 
{3834557} normal block at 0x0000025361A898F0, 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 0x000002535FF58410, 8 bytes long.
 Data: <  &#168;aS   > 10 8D A8 61 53 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002535FF5E3C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002535FF46350, 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 0x000002535FF63350, 16 bytes long.
 Data: <hB&#246;_S           > 68 42 F6 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002535FF632B0, 16 bytes long.
 Data: <@B&#246;_S           > 40 42 F6 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002535FF5D7A0, 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 0x000002535FF63260, 16 bytes long.
 Data: < B&#246;_S           > 18 42 F6 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002535FF63670, 16 bytes long.
 Data: <&#240;A&#246;_S           > F0 41 F6 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002535FF63170, 16 bytes long.
 Data: <&#200;A&#246;_S           > C8 41 F6 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002535FF62E00, 16 bytes long.
 Data: <&#160;A&#246;_S           > A0 41 F6 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002535FF5EB30, 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 0x000002535FF62D60, 16 bytes long.
 Data: <8&#195;&#244;_S           > 38 C3 F4 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002535FF5CAE0, 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 0x000002535FF62FE0, 16 bytes long.
 Data: < &#195;&#244;_S           > 10 C3 F4 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002535FF62D10, 16 bytes long.
 Data: <&#232;&#194;&#244;_S           > E8 C2 F4 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002535FF62C70, 16 bytes long.
 Data: <&#192;&#194;&#244;_S           > C0 C2 F4 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002535FF634E0, 16 bytes long.
 Data: < &#194;&#244;_S           > 98 C2 F4 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002535FF62BD0, 16 bytes long.
 Data: <p&#194;&#244;_S           > 70 C2 F4 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002535FF631C0, 16 bytes long.
 Data: <H&#194;&#244;_S           > 48 C2 F4 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002535FF5D680, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000002535FF62B80, 16 bytes long.
 Data: < &#194;&#244;_S           > 20 C2 F4 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002535FF4C220, 320 bytes long.
 Data: < +&#246;_S    &#214;&#245;_S   > 80 2B F6 5F 53 02 00 00 80 D6 F5 5F 53 02 00 00 
{274} normal block at 0x000002535FF63AD0, 16 bytes long.
 Data: < A&#246;_S           > 80 41 F6 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002535FF63A80, 16 bytes long.
 Data: <XA&#246;_S           > 58 41 F6 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002535FF5D5C0, 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 0x000002535FF63620, 16 bytes long.
 Data: <0A&#246;_S           > 30 41 F6 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002535FF5D3E0, 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 0x000002535FF63A30, 16 bytes long.
 Data: <x@&#246;_S           > 78 40 F6 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002535FF63120, 16 bytes long.
 Data: <P@&#246;_S           > 50 40 F6 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002535FF639E0, 16 bytes long.
 Data: <(@&#246;_S           > 28 40 F6 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002535FF62CC0, 16 bytes long.
 Data: < @&#246;_S           > 00 40 F6 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002535FF637B0, 16 bytes long.
 Data: <&#216;?&#246;_S           > D8 3F F6 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002535FF62DB0, 16 bytes long.
 Data: <&#176;?&#246;_S           > B0 3F F6 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002535FF630D0, 16 bytes long.
 Data: <&#208;&#237;&#245;_S           > D0 ED F5 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002535FF5EDD0, 40 bytes long.
 Data: <&#208;0&#246;_S   P&#195;&#158;aS   > D0 30 F6 5F 53 02 00 00 50 C3 9E 61 53 02 00 00 
{260} normal block at 0x000002535FF63210, 16 bytes long.
 Data: < ?&#246;_S           > 90 3F F6 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002535FF62F90, 16 bytes long.
 Data: <h?&#246;_S           > 68 3F F6 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002535FF5D560, 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 0x000002535FF62EF0, 16 bytes long.
 Data: <@?&#246;_S           > 40 3F F6 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002535FF63F40, 992 bytes long.
 Data: <&#240;.&#246;_S   `&#213;&#245;_S   > F0 2E F6 5F 53 02 00 00 60 D5 F5 5F 53 02 00 00 
{92} normal block at 0x000002535FF5CD80, 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 0x000002535FF57EC0, 16 bytes long.
 Data: <&#240;&#236;&#245;_S           > F0 EC F5 5F 53 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002535FF5ECF0, 40 bytes long.
 Data: <&#192;~&#245;_S    &#205;&#245;_S   > C0 7E F5 5F 53 02 00 00 80 CD F5 5F 53 02 00 00 
{69} normal block at 0x000002535FF58690, 16 bytes long.
 Data: < &#234;2&#151;&#247;           > 80 EA 32 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002535FF58A50, 16 bytes long.
 Data: <@&#233;2&#151;&#247;           > 40 E9 32 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002535FF58320, 16 bytes long.
 Data: <&#248;W/&#151;&#247;           > F8 57 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002535FF58230, 16 bytes long.
 Data: <&#216;W/&#151;&#247;           > D8 57 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002535FF57E70, 16 bytes long.
 Data: <P /&#151;&#247;           > 50 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002535FF58190, 16 bytes long.
 Data: <0 /&#151;&#247;           > 30 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002535FF57CE0, 16 bytes long.
 Data: <&#224; /&#151;&#247;           > E0 02 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002535FF58280, 16 bytes long.
 Data: <  /&#151;&#247;           > 10 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002535FF58370, 16 bytes long.
 Data: <p /&#151;&#247;           > 70 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002535FF57E20, 16 bytes long.
 Data: < &#192;-&#151;&#247;           > 18 C0 2D 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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