Task 38581309

Name HIF2A_A03_A42_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND4875_0
Workunit 31545835
Created 12 Dec 2025, 10:44:08 UTC
Sent 12 Dec 2025, 10:44:10 UTC
Report deadline 17 Dec 2025, 10:44:10 UTC
Received 13 Dec 2025, 2:14:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645421
Run time 15 hours 29 min 27 sec
CPU time 14 hours 50 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 1,392.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 441.21 MB
Peak swap size 4.88 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:40:20 (2748): wrapper (7.9.26016): starting
02:40:20 (2748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A42_0.pdb
QB_A03_A42_0.xml
QB_A03_A42_equil.pdb
QB_A03_A42.inpcrd
QB_A03_A42_input.yaml
Library/usr/bin/tar: QB_A03_A42_input.yaml: time stamp 2025-12-12 02:42:20 is 118.7804089 s in the future
QB_A03_A42_mdlambda.pdb
QB_A03_A42_min.pdb
QB_A03_A42_npt.pdb
QB_A03_A42.pdb
QB_A03_A42.prmtop
QB_A03_A42_sys.xml
QB_A03_A42_therm.pdb
run.bat
run.sh
02:40:21 (2748): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:40:21 (2748): 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\12\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\12\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
18:08:30 (2748): C:/Windows/system32/cmd.exe exited; CPU time 53406.125000
18:08:30 (2748): 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: 900332263 bytes.
Dumping objects ->
{3835197} normal block at 0x0000022B2BB34EB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x0000022B2BB34900, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x0000022B2BB34C10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835164} normal block at 0x0000022B2BB34BA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x0000022B2BB34DD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835122} normal block at 0x0000022B2D79A0C0, 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) : {3835109} normal block at 0x0000022B2BB2D150, 8 bytes long.
 Data: <  h-+   > 00 00 68 2D 2B 02 00 00 
{3833957} normal block at 0x0000022B2BB2D100, 8 bytes long.
 Data: <&#208;&#211;&#177;++   > D0 D3 B1 2B 2B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022B2BB20CD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022B2BB218C0, 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 0x0000022B2BB35B90, 16 bytes long.
 Data: <&#168;f&#179;++           > A8 66 B3 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022B2BB357D0, 16 bytes long.
 Data: < f&#179;++           > 80 66 B3 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022B2BB30D10, 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 0x0000022B2BB36090, 16 bytes long.
 Data: <Xf&#179;++           > 58 66 B3 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022B2BB35780, 16 bytes long.
 Data: <0f&#179;++           > 30 66 B3 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022B2BB35460, 16 bytes long.
 Data: < f&#179;++           > 08 66 B3 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022B2BB36270, 16 bytes long.
 Data: <&#224;e&#179;++           > E0 65 B3 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022B2BB34C80, 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 0x0000022B2BB35B40, 16 bytes long.
 Data: <  &#178;++           > 18 04 B2 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022B2BB30FB0, 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 0x0000022B2BB35870, 16 bytes long.
 Data: <&#240; &#178;++           > F0 03 B2 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022B2BB35EB0, 16 bytes long.
 Data: <&#200; &#178;++           > C8 03 B2 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022B2BB35D70, 16 bytes long.
 Data: <&#160; &#178;++           > A0 03 B2 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022B2BB36130, 16 bytes long.
 Data: <x &#178;++           > 78 03 B2 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022B2BB35410, 16 bytes long.
 Data: <P &#178;++           > 50 03 B2 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022B2BB35690, 16 bytes long.
 Data: <( &#178;++           > 28 03 B2 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022B2BB30DD0, 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 0x0000022B2BB35E60, 16 bytes long.
 Data: <  &#178;++           > 00 03 B2 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022B2BB20300, 320 bytes long.
 Data: <`^&#179;++   &#208; &#179;++   > 60 5E B3 2B 2B 02 00 00 D0 0D B3 2B 2B 02 00 00 
{274} normal block at 0x0000022B2BB35D20, 16 bytes long.
 Data: <&#192;e&#179;++           > C0 65 B3 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022B2BB35910, 16 bytes long.
 Data: < e&#179;++           > 98 65 B3 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022B2BB30CB0, 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 0x0000022B2BB356E0, 16 bytes long.
 Data: <pe&#179;++           > 70 65 B3 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022B2BB30AD0, 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 0x0000022B2BB35AF0, 16 bytes long.
 Data: <&#184;d&#179;++           > B8 64 B3 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022B2BB36310, 16 bytes long.
 Data: < d&#179;++           > 90 64 B3 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022B2BB35500, 16 bytes long.
 Data: <hd&#179;++           > 68 64 B3 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022B2BB35E10, 16 bytes long.
 Data: <@d&#179;++           > 40 64 B3 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022B2BB353C0, 16 bytes long.
 Data: < d&#179;++           > 18 64 B3 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022B2BB36220, 16 bytes long.
 Data: <&#240;c&#179;++           > F0 63 B3 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022B2BB355F0, 16 bytes long.
 Data: <@N&#179;++           > 40 4E B3 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022B2BB34E40, 40 bytes long.
 Data: <&#240;U&#179;++   &#192;&#160;y-+   > F0 55 B3 2B 2B 02 00 00 C0 A0 79 2D 2B 02 00 00 
{260} normal block at 0x0000022B2BB35C80, 16 bytes long.
 Data: <&#208;c&#179;++           > D0 63 B3 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022B2BB355A0, 16 bytes long.
 Data: <&#168;c&#179;++           > A8 63 B3 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022B2BB30D70, 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 0x0000022B2BB35AA0, 16 bytes long.
 Data: < c&#179;++           > 80 63 B3 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022B2BB36380, 992 bytes long.
 Data: <&#160;Z&#179;++   p &#179;++   > A0 5A B3 2B 2B 02 00 00 70 0D B3 2B 2B 02 00 00 
{92} normal block at 0x0000022B2BB305F0, 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 0x0000022B2BB2D0B0, 16 bytes long.
 Data: <&#208;&#194;&#177;++           > D0 C2 B1 2B 2B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022B2BB1C2D0, 40 bytes long.
 Data: <&#176;&#208;&#178;++   &#240; &#179;++   > B0 D0 B2 2B 2B 02 00 00 F0 05 B3 2B 2B 02 00 00 
{69} normal block at 0x0000022B2BB2DA10, 16 bytes long.
 Data: < &#234;, &#247;           > 80 EA 2C 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022B2BB2DBF0, 16 bytes long.
 Data: <@&#233;, &#247;           > 40 E9 2C 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022B2BB2D830, 16 bytes long.
 Data: <&#248;W) &#247;           > F8 57 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022B2BB2D600, 16 bytes long.
 Data: <&#216;W) &#247;           > D8 57 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022B2BB2D7E0, 16 bytes long.
 Data: <P ) &#247;           > 50 04 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022B2BB2D290, 16 bytes long.
 Data: <0 ) &#247;           > 30 04 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022B2BB2CFC0, 16 bytes long.
 Data: <&#224; ) &#247;           > E0 02 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022B2BB2D380, 16 bytes long.
 Data: <  ) &#247;           > 10 04 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022B2BB2D920, 16 bytes long.
 Data: <p ) &#247;           > 70 04 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022B2BB2D060, 16 bytes long.
 Data: < &#192;' &#247;           > 18 C0 27 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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