Task 38582044

Name HIF2A_A40_A15_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND6762_0
Workunit 31546415
Created 12 Dec 2025, 19:46:25 UTC
Sent 12 Dec 2025, 19:46:33 UTC
Report deadline 17 Dec 2025, 19:46:33 UTC
Received 13 Dec 2025, 2:28:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 6 hours 22 min 27 sec
CPU time 6 hours 22 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 510.41 MB
Peak swap size 12.56 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:09:32 (8272): wrapper (7.9.26016): starting
21:09:32 (8272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A15_0.pdb
QB_A40_A15_0.xml
QB_A40_A15_equil.pdb
QB_A40_A15.inpcrd
QB_A40_A15_input.yaml
QB_A40_A15_mdlambda.pdb
QB_A40_A15_min.pdb
QB_A40_A15_npt.pdb
QB_A40_A15.pdb
QB_A40_A15.prmtop
QB_A40_A15_sys.xml
QB_A40_A15_therm.pdb
run.bat
run.sh
21:09:35 (8272): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:09:35 (8272): 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
03:27:59 (8272): C:/Windows/system32/cmd.exe exited; CPU time 22947.015625
03:27:59 (8272): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 375466385 bytes.
Dumping objects ->
{3835240} normal block at 0x00000211BBA91020, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x00000211BBA91100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x00000211BBA90840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x00000211BBA90ED0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x00000211BBA91640, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x00000211BBB3B940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835152} normal block at 0x00000211B9F769F0, 8 bytes long.
 Data: <  &#242;&#185;    > 00 00 F2 B9 11 02 00 00 
{3833957} normal block at 0x00000211B9F775D0, 8 bytes long.
 Data: <p&#149;&#246;&#185;    > 70 95 F6 B9 11 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000211B9F815C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000211B9F82500, 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 0x00000211B9F83320, 16 bytes long.
 Data: <&#232;<&#248;&#185;            > E8 3C F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000211B9F82A10, 16 bytes long.
 Data: <&#192;<&#248;&#185;            > C0 3C F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000211B9F7DDD0, 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 0x00000211B9F83500, 16 bytes long.
 Data: < <&#248;&#185;            > 98 3C F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000211B9F834B0, 16 bytes long.
 Data: <p<&#248;&#185;            > 70 3C F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000211B9F82E70, 16 bytes long.
 Data: <H<&#248;&#185;            > 48 3C F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000211B9F829C0, 16 bytes long.
 Data: < <&#248;&#185;            > 20 3C F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000211B9F7BBA0, 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 0x00000211B9F83280, 16 bytes long.
 Data: < $&#248;&#185;            > 98 24 F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000211B9F7D4D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000211B9F833C0, 16 bytes long.
 Data: <p$&#248;&#185;            > 70 24 F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000211B9F82880, 16 bytes long.
 Data: <H$&#248;&#185;            > 48 24 F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000211B9F82740, 16 bytes long.
 Data: < $&#248;&#185;            > 20 24 F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000211B9F83230, 16 bytes long.
 Data: <&#248;#&#248;&#185;            > F8 23 F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000211B9F82AB0, 16 bytes long.
 Data: <&#208;#&#248;&#185;            > D0 23 F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000211B9F830A0, 16 bytes long.
 Data: <&#168;#&#248;&#185;            > A8 23 F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000211B9F7DC50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000211B9F82920, 16 bytes long.
 Data: < #&#248;&#185;            > 80 23 F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000211B9F82380, 320 bytes long.
 Data: < )&#248;&#185;    P&#220;&#247;&#185;    > 20 29 F8 B9 11 02 00 00 50 DC F7 B9 11 02 00 00 
{274} normal block at 0x00000211B9F83050, 16 bytes long.
 Data: < <&#248;&#185;            > 00 3C F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000211B9F82830, 16 bytes long.
 Data: <&#216;;&#248;&#185;            > D8 3B F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000211B9F7DD70, 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 0x00000211B9F83460, 16 bytes long.
 Data: <&#176;;&#248;&#185;            > B0 3B F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000211B9F7D650, 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 0x00000211B9F83410, 16 bytes long.
 Data: <&#248;:&#248;&#185;            > F8 3A F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000211B9F83190, 16 bytes long.
 Data: <&#208;:&#248;&#185;            > D0 3A F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000211B9F82C90, 16 bytes long.
 Data: <&#168;:&#248;&#185;            > A8 3A F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000211B9F830F0, 16 bytes long.
 Data: < :&#248;&#185;            > 80 3A F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000211B9F828D0, 16 bytes long.
 Data: <X:&#248;&#185;            > 58 3A F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000211B9F83000, 16 bytes long.
 Data: <0:&#248;&#185;            > 30 3A F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000211B9F826A0, 16 bytes long.
 Data: < &#188;&#247;&#185;            > 80 BC F7 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000211B9F7BC80, 40 bytes long.
 Data: <&#160;&&#248;&#185;    @&#185;&#179;&#187;    > A0 26 F8 B9 11 02 00 00 40 B9 B3 BB 11 02 00 00 
{260} normal block at 0x00000211B9F83140, 16 bytes long.
 Data: < :&#248;&#185;            > 10 3A F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000211B9F82BF0, 16 bytes long.
 Data: <&#232;9&#248;&#185;            > E8 39 F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000211B9F7D290, 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 0x00000211B9F82600, 16 bytes long.
 Data: <&#192;9&#248;&#185;            > C0 39 F8 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000211B9F839C0, 992 bytes long.
 Data: < &&#248;&#185;     &#210;&#247;&#185;    > 00 26 F8 B9 11 02 00 00 90 D2 F7 B9 11 02 00 00 
{92} normal block at 0x00000211B9F7D050, 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 0x00000211B9F76C20, 16 bytes long.
 Data: <0&#187;&#247;&#185;            > 30 BB F7 B9 11 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000211B9F7BB30, 40 bytes long.
 Data: < l&#247;&#185;    P&#208;&#247;&#185;    > 20 6C F7 B9 11 02 00 00 50 D0 F7 B9 11 02 00 00 
{69} normal block at 0x00000211B9F76AE0, 16 bytes long.
 Data: < &#234;\&#248;&#246;           > 80 EA 5C F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000211B9F769A0, 16 bytes long.
 Data: <@&#233;\&#248;&#246;           > 40 E9 5C F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000211B9F774E0, 16 bytes long.
 Data: <&#248;WY&#248;&#246;           > F8 57 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000211B9F76950, 16 bytes long.
 Data: <&#216;WY&#248;&#246;           > D8 57 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000211B9F76DB0, 16 bytes long.
 Data: <P Y&#248;&#246;           > 50 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000211B9F76E50, 16 bytes long.
 Data: <0 Y&#248;&#246;           > 30 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000211B9F76BD0, 16 bytes long.
 Data: <&#224; Y&#248;&#246;           > E0 02 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000211B9F772B0, 16 bytes long.
 Data: <  Y&#248;&#246;           > 10 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000211B9F77580, 16 bytes long.
 Data: <p Y&#248;&#246;           > 70 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000211B9F76A40, 16 bytes long.
 Data: < &#192;W&#248;&#246;           > 18 C0 57 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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