Task 38582926

Name HIF2A_A30_A19_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND9877_0
Workunit 31547155
Created 13 Dec 2025, 15:01:32 UTC
Sent 13 Dec 2025, 15:01:37 UTC
Report deadline 18 Dec 2025, 15:01:37 UTC
Received 13 Dec 2025, 18:06:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642403
Run time 3 hours 5 min 10 sec
CPU time 3 hours 15 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,753.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 546.11 MB
Peak swap size 24.71 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:04:56 (25060): wrapper (7.9.26016): starting
16:04:56 (25060): 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
16:04:57 (25060): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:04:57 (25060): 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
19:06:28 (25060): C:/Windows/system32/cmd.exe exited; CPU time 11734.421875
19:06:28 (25060): called boinc_finish(0)
0 bytes in 0 Free Blocks.
428 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: 209716982 bytes.
Dumping objects ->
{3835236} normal block at 0x0000013990D0A560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000013990D0A5D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000013990D0AE20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835203} normal block at 0x0000013990CE02C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x0000013990CE0250, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835161} normal block at 0x0000013992AD89A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x0000013992AEBE20, 86 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) : {3835147} normal block at 0x0000013990CDA660, 8 bytes long.
 Data: <  &#202; 9   > 00 00 CA 90 39 01 00 00 
{3834545} normal block at 0x0000013992AED720, 86 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000013990CDA890, 8 bytes long.
 Data: <&#160;H&#182;&#146;9   > A0 48 B6 92 39 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000013990CD13A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000013990CD2710, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000013990CE55F0, 16 bytes long.
 Data: < g&#206; 9           > 98 67 CE 90 39 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000013990CE5550, 16 bytes long.
 Data: <pg&#206; 9           > 70 67 CE 90 39 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000013990CE0AB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000013990CE5500, 16 bytes long.
 Data: <Hg&#206; 9           > 48 67 CE 90 39 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000013990CE5BE0, 16 bytes long.
 Data: < g&#206; 9           > 20 67 CE 90 39 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000013990CE57D0, 16 bytes long.
 Data: <&#248;f&#206; 9           > F8 66 CE 90 39 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013990CE59B0, 16 bytes long.
 Data: <&#208;f&#206; 9           > D0 66 CE 90 39 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013990CE0560, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000013990CE5B90, 16 bytes long.
 Data: <( &#205; 9           > 28 07 CD 90 39 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013990CE16B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000013990CE6400, 16 bytes long.
 Data: <  &#205; 9           > 00 07 CD 90 39 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013990CE5AF0, 16 bytes long.
 Data: <&#216; &#205; 9           > D8 06 CD 90 39 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013990CE5960, 16 bytes long.
 Data: <&#176; &#205; 9           > B0 06 CD 90 39 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013990CE63B0, 16 bytes long.
 Data: <  &#205; 9           > 88 06 CD 90 39 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013990CE6130, 16 bytes long.
 Data: <` &#205; 9           > 60 06 CD 90 39 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013990CE5780, 16 bytes long.
 Data: <8 &#205; 9           > 38 06 CD 90 39 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013990CE0DB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000013990CE5A50, 16 bytes long.
 Data: <  &#205; 9           > 10 06 CD 90 39 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013990CD0610, 320 bytes long.
 Data: <PZ&#206; 9   &#176; &#206; 9   > 50 5A CE 90 39 01 00 00 B0 0D CE 90 39 01 00 00 
{278} normal block at 0x0000013990CE5EB0, 16 bytes long.
 Data: <&#176;f&#206; 9           > B0 66 CE 90 39 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013990CE5910, 16 bytes long.
 Data: < f&#206; 9           > 88 66 CE 90 39 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013990CE1410, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000013990CE5CD0, 16 bytes long.
 Data: <`f&#206; 9           > 60 66 CE 90 39 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013990CE1530, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000013990CE6270, 16 bytes long.
 Data: <&#168;e&#206; 9           > A8 65 CE 90 39 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013990CE55A0, 16 bytes long.
 Data: < e&#206; 9           > 80 65 CE 90 39 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013990CE54B0, 16 bytes long.
 Data: <Xe&#206; 9           > 58 65 CE 90 39 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013990CE58C0, 16 bytes long.
 Data: <0e&#206; 9           > 30 65 CE 90 39 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013990CE5B40, 16 bytes long.
 Data: < e&#206; 9           > 08 65 CE 90 39 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013990CE6310, 16 bytes long.
 Data: <&#224;d&#206; 9           > E0 64 CE 90 39 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013990CE6360, 16 bytes long.
 Data: <  &#206; 9           > 90 00 CE 90 39 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013990CE0090, 40 bytes long.
 Data: <`c&#206; 9   &#160;&#137;&#173;&#146;9   > 60 63 CE 90 39 01 00 00 A0 89 AD 92 39 01 00 00 
{264} normal block at 0x0000013990CE5D70, 16 bytes long.
 Data: <&#192;d&#206; 9           > C0 64 CE 90 39 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013990CE6220, 16 bytes long.
 Data: < d&#206; 9           > 98 64 CE 90 39 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013990CE0F30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000013990CE6180, 16 bytes long.
 Data: <pd&#206; 9           > 70 64 CE 90 39 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013990CE6470, 992 bytes long.
 Data: < a&#206; 9   0 &#206; 9   > 80 61 CE 90 39 01 00 00 30 0F CE 90 39 01 00 00 
{96} normal block at 0x0000013990CE12F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000013990CDADE0, 16 bytes long.
 Data: <  &#206; 9           > 10 04 CE 90 39 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000013990CE0410, 40 bytes long.
 Data: <&#224;&#173;&#205; 9   &#240; &#206; 9   > E0 AD CD 90 39 01 00 00 F0 12 CE 90 39 01 00 00 
{73} normal block at 0x0000013990CDA9D0, 16 bytes long.
 Data: < &#234; =&#246;           > 80 EA 0D 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000013990CDAA20, 16 bytes long.
 Data: <@&#233; =&#246;           > 40 E9 0D 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000013990CDAE30, 16 bytes long.
 Data: <&#248;W =&#246;           > F8 57 0A 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000013990CDA4D0, 16 bytes long.
 Data: <&#216;W =&#246;           > D8 57 0A 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000013990CDAC00, 16 bytes long.
 Data: <P  =&#246;           > 50 04 0A 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013990CDB330, 16 bytes long.
 Data: <0  =&#246;           > 30 04 0A 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013990CDA520, 16 bytes long.
 Data: <&#224;  =&#246;           > E0 02 0A 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013990CDB150, 16 bytes long.
 Data: <   =&#246;           > 10 04 0A 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013990CDB010, 16 bytes long.
 Data: <p  =&#246;           > 70 04 0A 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013990CDAFC0, 16 bytes long.
 Data: < &#192; =&#246;           > 18 C0 08 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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