Task 38581419

Name HIF2A_A21_A08_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND2755_0
Workunit 31545942
Created 12 Dec 2025, 10:47:39 UTC
Sent 12 Dec 2025, 10:47:42 UTC
Report deadline 17 Dec 2025, 10:47:42 UTC
Received 13 Dec 2025, 7:42:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609950
Run time 3 hours 22 min 49 sec
CPU time 3 hours 22 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,440.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 474.95 MB
Peak swap size 12.56 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:21:11 (44332): wrapper (7.9.26016): starting
23:21:11 (44332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A08_0.pdb
QB_A21_A08_0.xml
QB_A21_A08_equil.pdb
QB_A21_A08.inpcrd
QB_A21_A08_input.yaml
QB_A21_A08_mdlambda.pdb
QB_A21_A08_min.pdb
QB_A21_A08_npt.pdb
QB_A21_A08.pdb
QB_A21_A08.prmtop
QB_A21_A08_sys.xml
QB_A21_A08_therm.pdb
run.bat
run.sh
23:21:12 (44332): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:21:12 (44332): 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\34\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\34\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
02:41:44 (44332): C:/Windows/system32/cmd.exe exited; CPU time 12169.687500
02:41:44 (44332): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 283278821 bytes.
Dumping objects ->
{3835292} normal block at 0x00000271E369A6E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x00000271E369A600, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x00000271E1804DE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835259} normal block at 0x00000271E1805470, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x00000271E1805390, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835217} normal block at 0x00000271E3685000, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x00000271E185B7E0, 140 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) : {3835203} normal block at 0x00000271E17FD670, 8 bytes long.
 Data: <  &#207;&#225;q   > 00 00 CF E1 71 02 00 00 
{3834577} normal block at 0x00000271E185C1A0, 140 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 0x00000271E17FD7B0, 8 bytes long.
 Data: < &#215;~&#225;q   > 20 D7 7E E1 71 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000271E17F1150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000271E17F2080, 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 0x00000271E1805D50, 16 bytes long.
 Data: < j &#225;q           > 98 6A 80 E1 71 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000271E1805CB0, 16 bytes long.
 Data: <pj &#225;q           > 70 6A 80 E1 71 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000271E18015A0, 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 0x00000271E1805FD0, 16 bytes long.
 Data: <Hj &#225;q           > 48 6A 80 E1 71 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000271E1805A30, 16 bytes long.
 Data: < j &#225;q           > 20 6A 80 E1 71 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000271E1805C60, 16 bytes long.
 Data: <&#248;i &#225;q           > F8 69 80 E1 71 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000271E1805940, 16 bytes long.
 Data: <&#208;i &#225;q           > D0 69 80 E1 71 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000271E1804F30, 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 0x00000271E18058F0, 16 bytes long.
 Data: <X  &#225;q           > 58 07 7F E1 71 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000271E1801900, 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 0x00000271E18060C0, 16 bytes long.
 Data: <0  &#225;q           > 30 07 7F E1 71 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000271E1805850, 16 bytes long.
 Data: <   &#225;q           > 08 07 7F E1 71 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000271E1805800, 16 bytes long.
 Data: <&#224;  &#225;q           > E0 06 7F E1 71 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000271E1806700, 16 bytes long.
 Data: <&#184;  &#225;q           > B8 06 7F E1 71 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000271E18066B0, 16 bytes long.
 Data: <   &#225;q           > 90 06 7F E1 71 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000271E1805F30, 16 bytes long.
 Data: <h  &#225;q           > 68 06 7F E1 71 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000271E1801780, 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 0x00000271E1805990, 16 bytes long.
 Data: <@  &#225;q           > 40 06 7F E1 71 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000271E17F0640, 320 bytes long.
 Data: < Y &#225;q      &#225;q   > 90 59 80 E1 71 02 00 00 80 17 80 E1 71 02 00 00 
{278} normal block at 0x00000271E1806660, 16 bytes long.
 Data: <&#176;i &#225;q           > B0 69 80 E1 71 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000271E18065C0, 16 bytes long.
 Data: < i &#225;q           > 88 69 80 E1 71 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000271E1801A20, 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 0x00000271E1806520, 16 bytes long.
 Data: <`i &#225;q           > 60 69 80 E1 71 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000271E1801540, 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 0x00000271E18058A0, 16 bytes long.
 Data: <&#168;h &#225;q           > A8 68 80 E1 71 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000271E18064D0, 16 bytes long.
 Data: < h &#225;q           > 80 68 80 E1 71 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000271E1805BC0, 16 bytes long.
 Data: <Xh &#225;q           > 58 68 80 E1 71 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000271E1806200, 16 bytes long.
 Data: <0h &#225;q           > 30 68 80 E1 71 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000271E1805AD0, 16 bytes long.
 Data: < h &#225;q           > 08 68 80 E1 71 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000271E1806480, 16 bytes long.
 Data: <&#224;g &#225;q           > E0 67 80 E1 71 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000271E1805C10, 16 bytes long.
 Data: <&#160;O &#225;q           > A0 4F 80 E1 71 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000271E1804FA0, 40 bytes long.
 Data: < \ &#225;q    Ph&#227;q   > 10 5C 80 E1 71 02 00 00 00 50 68 E3 71 02 00 00 
{264} normal block at 0x00000271E18057B0, 16 bytes long.
 Data: <&#192;g &#225;q           > C0 67 80 E1 71 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000271E1806020, 16 bytes long.
 Data: < g &#225;q           > 98 67 80 E1 71 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000271E1801B40, 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 0x00000271E1806430, 16 bytes long.
 Data: <pg &#225;q           > 70 67 80 E1 71 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000271E1806770, 992 bytes long.
 Data: <0d &#225;q   @  &#225;q   > 30 64 80 E1 71 02 00 00 40 1B 80 E1 71 02 00 00 
{96} normal block at 0x00000271E1801600, 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 0x00000271E17FDC60, 16 bytes long.
 Data: <`&#238;~&#225;q           > 60 EE 7E E1 71 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000271E17EEE60, 40 bytes long.
 Data: <`&#220; &#225;q      &#225;q   > 60 DC 7F E1 71 02 00 00 00 16 80 E1 71 02 00 00 
{73} normal block at 0x00000271E17FD5D0, 16 bytes long.
 Data: < &#234; :&#247;           > 80 EA 1C 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000271E17FD580, 16 bytes long.
 Data: <@&#233; :&#247;           > 40 E9 1C 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000271E17FDE90, 16 bytes long.
 Data: <&#248;W :&#247;           > F8 57 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000271E17FD530, 16 bytes long.
 Data: <&#216;W :&#247;           > D8 57 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000271E17FD6C0, 16 bytes long.
 Data: <P  :&#247;           > 50 04 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000271E17FD800, 16 bytes long.
 Data: <0  :&#247;           > 30 04 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000271E17FDE40, 16 bytes long.
 Data: <&#224;  :&#247;           > E0 02 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000271E17FD4E0, 16 bytes long.
 Data: <   :&#247;           > 10 04 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000271E17FD440, 16 bytes long.
 Data: <p  :&#247;           > 70 04 19 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000271E17FD760, 16 bytes long.
 Data: < &#192; :&#247;           > 18 C0 17 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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