Task 38581545

Name HIF2A_A40_A25_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND8357_0
Workunit 31546064
Created 12 Dec 2025, 10:51:47 UTC
Sent 12 Dec 2025, 10:51:54 UTC
Report deadline 17 Dec 2025, 10:51:54 UTC
Received 12 Dec 2025, 17:10:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630720
Run time 3 hours 11 min 8 sec
CPU time 2 hours 41 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,216.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 451.87 MB
Peak swap size 5.70 GB
Peak disk usage 2.93 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:58:05 (31924): wrapper (7.9.26016): starting
21:58:05 (31924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A25_0.pdb
QB_A40_A25_0.xml
QB_A40_A25_equil.pdb
QB_A40_A25.inpcrd
QB_A40_A25_input.yaml
QB_A40_A25_mdlambda.pdb
QB_A40_A25_min.pdb
QB_A40_A25_npt.pdb
QB_A40_A25.pdb
QB_A40_A25.prmtop
QB_A40_A25_sys.xml
QB_A40_A25_therm.pdb
run.bat
run.sh
21:58:10 (31924): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:58:10 (31924): 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\11\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\11\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
01:08:55 (31924): C:/Windows/system32/cmd.exe exited; CPU time 9699.984375
01:08:55 (31924): called boinc_finish(0)
0 bytes in 0 Free Blocks.
534 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: 71310417 bytes.
Dumping objects ->
{3835220} normal block at 0x0000025672FE4850, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x0000025672FE47E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x0000025672FE4770, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835187} normal block at 0x0000025672FE4700, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x0000025672FE4690, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835145} normal block at 0x0000025674B78B80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835134} normal block at 0x0000025673049900, 139 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) : {3835131} normal block at 0x0000025672FDD240, 8 bytes long.
 Data: <  FsV   > 00 00 46 73 56 02 00 00 
{3834538} normal block at 0x0000025673049350, 139 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 0x0000025672FDD1F0, 8 bytes long.
 Data: <@&#216;&#252;rV   > 40 D8 FC 72 56 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000025672FD0F00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025672FD20A0, 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 0x0000025672FE6130, 16 bytes long.
 Data: < e&#254;rV           > 18 65 FE 72 56 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025672FE56E0, 16 bytes long.
 Data: <&#240;d&#254;rV           > F0 64 FE 72 56 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025672FE14E0, 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 0x0000025672FE5EB0, 16 bytes long.
 Data: <&#200;d&#254;rV           > C8 64 FE 72 56 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025672FE5D70, 16 bytes long.
 Data: <&#160;d&#254;rV           > A0 64 FE 72 56 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025672FE5CD0, 16 bytes long.
 Data: <xd&#254;rV           > 78 64 FE 72 56 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025672FE60E0, 16 bytes long.
 Data: <Pd&#254;rV           > 50 64 FE 72 56 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025672FE4620, 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 0x0000025672FE5820, 16 bytes long.
 Data: < &#247;&#252;rV           > 08 F7 FC 72 56 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025672FE0CA0, 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 0x0000025672FE52D0, 16 bytes long.
 Data: <&#224;&#246;&#252;rV           > E0 F6 FC 72 56 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025672FE5280, 16 bytes long.
 Data: <&#184;&#246;&#252;rV           > B8 F6 FC 72 56 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025672FE5910, 16 bytes long.
 Data: < &#246;&#252;rV           > 90 F6 FC 72 56 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025672FE5690, 16 bytes long.
 Data: <h&#246;&#252;rV           > 68 F6 FC 72 56 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025672FE55F0, 16 bytes long.
 Data: <@&#246;&#252;rV           > 40 F6 FC 72 56 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025672FE5FF0, 16 bytes long.
 Data: < &#246;&#252;rV           > 18 F6 FC 72 56 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025672FE1480, 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 0x0000025672FE55A0, 16 bytes long.
 Data: <&#240;&#245;&#252;rV           > F0 F5 FC 72 56 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025672FCF5F0, 320 bytes long.
 Data: <&#160;U&#254;rV     &#254;rV   > A0 55 FE 72 56 02 00 00 80 14 FE 72 56 02 00 00 
{275} normal block at 0x0000025672FE5AA0, 16 bytes long.
 Data: <0d&#254;rV           > 30 64 FE 72 56 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025672FE5A00, 16 bytes long.
 Data: < d&#254;rV           > 08 64 FE 72 56 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025672FE13C0, 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 0x0000025672FE5A50, 16 bytes long.
 Data: <&#224;c&#254;rV           > E0 63 FE 72 56 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025672FE12A0, 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 0x0000025672FE5550, 16 bytes long.
 Data: <(c&#254;rV           > 28 63 FE 72 56 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025672FE5C30, 16 bytes long.
 Data: < c&#254;rV           > 00 63 FE 72 56 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025672FE5DC0, 16 bytes long.
 Data: <&#216;b&#254;rV           > D8 62 FE 72 56 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025672FE5E60, 16 bytes long.
 Data: <&#176;b&#254;rV           > B0 62 FE 72 56 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025672FE5230, 16 bytes long.
 Data: < b&#254;rV           > 88 62 FE 72 56 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025672FE5B90, 16 bytes long.
 Data: <`b&#254;rV           > 60 62 FE 72 56 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025672FE5500, 16 bytes long.
 Data: < J&#254;rV           > 80 4A FE 72 56 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025672FE4A80, 40 bytes long.
 Data: < U&#254;rV    &#139;&#183;tV   > 00 55 FE 72 56 02 00 00 80 8B B7 74 56 02 00 00 
{261} normal block at 0x0000025672FE54B0, 16 bytes long.
 Data: <@b&#254;rV           > 40 62 FE 72 56 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025672FE5640, 16 bytes long.
 Data: < b&#254;rV           > 18 62 FE 72 56 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025672FE0D60, 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 0x0000025672FE5460, 16 bytes long.
 Data: <&#240;a&#254;rV           > F0 61 FE 72 56 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025672FE61F0, 992 bytes long.
 Data: <`T&#254;rV   ` &#254;rV   > 60 54 FE 72 56 02 00 00 60 0D FE 72 56 02 00 00 
{93} normal block at 0x0000025672FE0820, 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 0x0000025672FDD970, 16 bytes long.
 Data: <&#224;&#193;&#252;rV           > E0 C1 FC 72 56 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000025672FCC1E0, 40 bytes long.
 Data: <p&#217;&#253;rV     &#254;rV   > 70 D9 FD 72 56 02 00 00 20 08 FE 72 56 02 00 00 
{70} normal block at 0x0000025672FDD880, 16 bytes long.
 Data: < &#234; $&#247;           > 80 EA 06 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025672FDD6A0, 16 bytes long.
 Data: <@&#233; $&#247;           > 40 E9 06 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025672FDD920, 16 bytes long.
 Data: <&#248;W $&#247;           > F8 57 03 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025672FDD740, 16 bytes long.
 Data: <&#216;W $&#247;           > D8 57 03 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025672FDD7E0, 16 bytes long.
 Data: <P  $&#247;           > 50 04 03 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025672FDD1A0, 16 bytes long.
 Data: <0  $&#247;           > 30 04 03 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025672FDD830, 16 bytes long.
 Data: <&#224;  $&#247;           > E0 02 03 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025672FDDA60, 16 bytes long.
 Data: <   $&#247;           > 10 04 03 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025672FDDB00, 16 bytes long.
 Data: <p  $&#247;           > 70 04 03 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025672FDCED0, 16 bytes long.
 Data: < &#192; $&#247;           > 18 C0 01 24 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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