Task 38581722

Name HIF2A_A14_A09_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND2574_0
Workunit 31546164
Created 12 Dec 2025, 13:44:00 UTC
Sent 12 Dec 2025, 13:44:09 UTC
Report deadline 17 Dec 2025, 13:44:09 UTC
Received 12 Dec 2025, 19:32:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637164
Run time 3 hours 8 min 6 sec
CPU time 3 hours 8 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,359.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 554.07 MB
Peak swap size 24.76 GB
Peak disk usage 4.16 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:33:58 (48112): wrapper (7.9.26016): starting
10:33:58 (48112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09_equil.pdb
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09_mdlambda.pdb
QB_A14_A09_min.pdb
QB_A14_A09_npt.pdb
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
QB_A14_A09_therm.pdb
run.bat
run.sh
10:34:00 (48112): Library/usr/bin/tar.exe exited; CPU time 0.031250
10:34:00 (48112): 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\22\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\22\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
13:31:48 (48112): C:/Windows/system32/cmd.exe exited; CPU time 11286.531250
13:31:48 (48112): 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: 302926291 bytes.
Dumping objects ->
{3835318} normal block at 0x0000017F66FE7740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x0000017F66FE80E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x0000017F66FE7970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835285} normal block at 0x0000017F66FE7AC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x0000017F66FE81C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835243} normal block at 0x0000017F66F87ED0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000017F66FAEA90, 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) : {3835229} normal block at 0x0000017F64F5DCA0, 8 bytes long.
 Data: <  Se    > 00 00 53 65 7F 01 00 00 
{3834578} normal block at 0x0000017F66FAE930, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000017F64F5D930, 8 bytes long.
 Data: <&#208;1&#255;f    > D0 31 FF 66 7F 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000017F64F51240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017F64F52430, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000017F64F65ED0, 16 bytes long.
 Data: < i&#246;d            > 98 69 F6 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017F64F65750, 16 bytes long.
 Data: <pi&#246;d            > 70 69 F6 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017F64F60F50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000017F64F65B60, 16 bytes long.
 Data: <Hi&#246;d            > 48 69 F6 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017F64F66240, 16 bytes long.
 Data: < i&#246;d            > 20 69 F6 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017F64F65D40, 16 bytes long.
 Data: <&#248;h&#246;d            > F8 68 F6 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017F64F66510, 16 bytes long.
 Data: <&#208;h&#246;d            > D0 68 F6 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017F64F63D70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000017F64F65F70, 16 bytes long.
 Data: <(&#255;&#244;d            > 28 FF F4 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017F64F60AD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000017F64F664C0, 16 bytes long.
 Data: < &#255;&#244;d            > 00 FF F4 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017F64F661F0, 16 bytes long.
 Data: <&#216;&#254;&#244;d            > D8 FE F4 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017F64F65B10, 16 bytes long.
 Data: <&#176;&#254;&#244;d            > B0 FE F4 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017F64F658E0, 16 bytes long.
 Data: < &#254;&#244;d            > 88 FE F4 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017F64F657A0, 16 bytes long.
 Data: <`&#254;&#244;d            > 60 FE F4 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017F64F65A70, 16 bytes long.
 Data: <8&#254;&#244;d            > 38 FE F4 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017F64F60D10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000017F64F65980, 16 bytes long.
 Data: < &#254;&#244;d            > 10 FE F4 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017F64F4FE10, 320 bytes long.
 Data: < Y&#246;d      &#246;d    > 80 59 F6 64 7F 01 00 00 10 0D F6 64 7F 01 00 00 
{276} normal block at 0x0000017F64F663D0, 16 bytes long.
 Data: <&#176;h&#246;d            > B0 68 F6 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017F64F66150, 16 bytes long.
 Data: < h&#246;d            > 88 68 F6 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017F64F61430, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000017F64F661A0, 16 bytes long.
 Data: <`h&#246;d            > 60 68 F6 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017F64F613D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000017F64F65840, 16 bytes long.
 Data: <&#168;g&#246;d            > A8 67 F6 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017F64F65CF0, 16 bytes long.
 Data: < g&#246;d            > 80 67 F6 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017F64F65E30, 16 bytes long.
 Data: <Xg&#246;d            > 58 67 F6 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017F64F66010, 16 bytes long.
 Data: <0g&#246;d            > 30 67 F6 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017F64F65A20, 16 bytes long.
 Data: < g&#246;d            > 08 67 F6 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017F64F66290, 16 bytes long.
 Data: <&#224;f&#246;d            > E0 66 F6 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017F64F65E80, 16 bytes long.
 Data: <&#160;8&#246;d            > A0 38 F6 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017F64F638A0, 40 bytes long.
 Data: < ^&#246;d    &#208;~&#248;f    > 80 5E F6 64 7F 01 00 00 D0 7E F8 66 7F 01 00 00 
{262} normal block at 0x0000017F64F659D0, 16 bytes long.
 Data: <&#192;f&#246;d            > C0 66 F6 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017F64F66420, 16 bytes long.
 Data: < f&#246;d            > 98 66 F6 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017F64F61490, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000017F64F656B0, 16 bytes long.
 Data: <pf&#246;d            > 70 66 F6 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017F64F66670, 992 bytes long.
 Data: <&#176;V&#246;d      &#246;d    > B0 56 F6 64 7F 01 00 00 90 14 F6 64 7F 01 00 00 
{94} normal block at 0x0000017F64F61790, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000017F64F5D0C0, 16 bytes long.
 Data: <0?&#246;d            > 30 3F F6 64 7F 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000017F64F63F30, 40 bytes long.
 Data: <&#192;&#208;&#245;d      &#246;d    > C0 D0 F5 64 7F 01 00 00 90 17 F6 64 7F 01 00 00 
{71} normal block at 0x0000017F64F5D750, 16 bytes long.
 Data: < &#234;&#172;&#254;&#246;           > 80 EA AC FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017F64F5D200, 16 bytes long.
 Data: <@&#233;&#172;&#254;&#246;           > 40 E9 AC FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017F64F5CFD0, 16 bytes long.
 Data: <&#248;W&#169;&#254;&#246;           > F8 57 A9 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017F64F5DC00, 16 bytes long.
 Data: <&#216;W&#169;&#254;&#246;           > D8 57 A9 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017F64F5D390, 16 bytes long.
 Data: <P &#169;&#254;&#246;           > 50 04 A9 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017F64F5DBB0, 16 bytes long.
 Data: <0 &#169;&#254;&#246;           > 30 04 A9 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017F64F5D070, 16 bytes long.
 Data: <&#224; &#169;&#254;&#246;           > E0 02 A9 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017F64F5D7F0, 16 bytes long.
 Data: <  &#169;&#254;&#246;           > 10 04 A9 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017F64F5D020, 16 bytes long.
 Data: <p &#169;&#254;&#246;           > 70 04 A9 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017F64F5DE30, 16 bytes long.
 Data: < &#192;&#167;&#254;&#246;           > 18 C0 A7 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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