Task 38581794

Name HIF2A_A30_A19_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND8685_0
Workunit 31546216
Created 12 Dec 2025, 15:18:56 UTC
Sent 12 Dec 2025, 15:19:04 UTC
Report deadline 17 Dec 2025, 15:19:04 UTC
Received 12 Dec 2025, 17:51:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 523908
Run time 2 hours 31 min 25 sec
CPU time 2 hours 31 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,285.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 507.68 MB
Peak swap size 12.68 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:20:24 (10736): wrapper (7.9.26016): starting
16:20:24 (10736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A19_0.pdb
QB_A30_A19_0.xml
QB_A30_A19_equil.pdb
QB_A30_A19.inpcrd
QB_A30_A19_input.yaml
QB_A30_A19_mdlambda.pdb
QB_A30_A19_min.pdb
QB_A30_A19_npt.pdb
QB_A30_A19.pdb
QB_A30_A19.prmtop
QB_A30_A19_sys.xml
QB_A30_A19_therm.pdb
run.bat
run.sh
16:20:25 (10736): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:20:25 (10736): 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\33\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\33\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
18:50:33 (10736): C:/Windows/system32/cmd.exe exited; CPU time 9085.250000
18:50:33 (10736): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 155272865 bytes.
Dumping objects ->
{3835558} normal block at 0x0000018EFEF4DF10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x0000018EFEF4D810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x0000018EFEF4D6C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835525} normal block at 0x0000018EFEF4D260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835514} normal block at 0x0000018EFE665CF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835483} normal block at 0x0000018EFEF96C40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835472} normal block at 0x0000018EFEFAFC00, 102 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) : {3835469} normal block at 0x0000018EFE65EBE0, 8 bytes long.
 Data: <  &#193;&#254;&#142;   > 00 00 C1 FE 8E 01 00 00 
{3834687} normal block at 0x0000018EFEFAFB50, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000018EFE65E820, 8 bytes long.
 Data: <&#192;&#213;d&#254;&#142;   > C0 D5 64 FE 8E 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000018EFE650AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018EFE652520, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000018EFE6670E0, 16 bytes long.
 Data: <&#184;uf&#254;&#142;           > B8 75 66 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018EFE667040, 16 bytes long.
 Data: < uf&#254;&#142;           > 90 75 66 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018EFE661BA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000018EFE6663C0, 16 bytes long.
 Data: <huf&#254;&#142;           > 68 75 66 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018EFE666FF0, 16 bytes long.
 Data: <@uf&#254;&#142;           > 40 75 66 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018EFE6664B0, 16 bytes long.
 Data: < uf&#254;&#142;           > 18 75 66 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018EFE666D20, 16 bytes long.
 Data: <&#240;tf&#254;&#142;           > F0 74 66 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018EFE666070, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000018EFE666A00, 16 bytes long.
 Data: <&#168;&#236;d&#254;&#142;           > A8 EC 64 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018EFE662140, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000018EFE6665F0, 16 bytes long.
 Data: < &#236;d&#254;&#142;           > 80 EC 64 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018EFE666F00, 16 bytes long.
 Data: <X&#236;d&#254;&#142;           > 58 EC 64 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018EFE666AF0, 16 bytes long.
 Data: <0&#236;d&#254;&#142;           > 30 EC 64 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018EFE666CD0, 16 bytes long.
 Data: < &#236;d&#254;&#142;           > 08 EC 64 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018EFE666C80, 16 bytes long.
 Data: <&#224;&#235;d&#254;&#142;           > E0 EB 64 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018EFE6668C0, 16 bytes long.
 Data: <&#184;&#235;d&#254;&#142;           > B8 EB 64 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018EFE661DE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000018EFE666410, 16 bytes long.
 Data: < &#235;d&#254;&#142;           > 90 EB 64 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018EFE64EB90, 320 bytes long.
 Data: < df&#254;&#142;   &#224; f&#254;&#142;   > 10 64 66 FE 8E 01 00 00 E0 1D 66 FE 8E 01 00 00 
{275} normal block at 0x0000018EFE666870, 16 bytes long.
 Data: <&#208;tf&#254;&#142;           > D0 74 66 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018EFE666370, 16 bytes long.
 Data: <&#168;tf&#254;&#142;           > A8 74 66 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018EFE661A80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000018EFE666E10, 16 bytes long.
 Data: < tf&#254;&#142;           > 80 74 66 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018EFE662380, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000018EFE6669B0, 16 bytes long.
 Data: <&#200;sf&#254;&#142;           > C8 73 66 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018EFE666820, 16 bytes long.
 Data: <&#160;sf&#254;&#142;           > A0 73 66 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018EFE666E60, 16 bytes long.
 Data: <xsf&#254;&#142;           > 78 73 66 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018EFE666B90, 16 bytes long.
 Data: <Psf&#254;&#142;           > 50 73 66 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018EFE666C30, 16 bytes long.
 Data: <(sf&#254;&#142;           > 28 73 66 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018EFE666DC0, 16 bytes long.
 Data: < sf&#254;&#142;           > 00 73 66 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018EFE666320, 16 bytes long.
 Data: < `f&#254;&#142;           > 00 60 66 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018EFE666000, 40 bytes long.
 Data: < cf&#254;&#142;   @l&#249;&#254;&#142;   > 20 63 66 FE 8E 01 00 00 40 6C F9 FE 8E 01 00 00 
{261} normal block at 0x0000018EFE666D70, 16 bytes long.
 Data: <&#224;rf&#254;&#142;           > E0 72 66 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018EFE666960, 16 bytes long.
 Data: <&#184;rf&#254;&#142;           > B8 72 66 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018EFE6619C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000018EFE666BE0, 16 bytes long.
 Data: < rf&#254;&#142;           > 90 72 66 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018EFE667290, 992 bytes long.
 Data: <&#224;kf&#254;&#142;   &#192; f&#254;&#142;   > E0 6B 66 FE 8E 01 00 00 C0 19 66 FE 8E 01 00 00 
{93} normal block at 0x0000018EFE662500, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000018EFE65DF60, 16 bytes long.
 Data: <&#176;^f&#254;&#142;           > B0 5E 66 FE 8E 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000018EFE665EB0, 40 bytes long.
 Data: <`&#223;e&#254;&#142;    %f&#254;&#142;   > 60 DF 65 FE 8E 01 00 00 00 25 66 FE 8E 01 00 00 
{70} normal block at 0x0000018EFE65DF10, 16 bytes long.
 Data: < &#234;Y&#246;&#246;           > 80 EA 59 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018EFE65E960, 16 bytes long.
 Data: <@&#233;Y&#246;&#246;           > 40 E9 59 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018EFE65E050, 16 bytes long.
 Data: <&#248;WV&#246;&#246;           > F8 57 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018EFE65E780, 16 bytes long.
 Data: <&#216;WV&#246;&#246;           > D8 57 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018EFE65EA50, 16 bytes long.
 Data: <P V&#246;&#246;           > 50 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018EFE65E4B0, 16 bytes long.
 Data: <0 V&#246;&#246;           > 30 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018EFE65E870, 16 bytes long.
 Data: <&#224; V&#246;&#246;           > E0 02 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018EFE65E190, 16 bytes long.
 Data: <  V&#246;&#246;           > 10 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018EFE65EAA0, 16 bytes long.
 Data: <p V&#246;&#246;           > 70 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018EFE65E910, 16 bytes long.
 Data: < &#192;T&#246;&#246;           > 18 C0 54 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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