Task 38582810

Name HIF2A_A29_A22_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND8300_0
Workunit 31547055
Created 13 Dec 2025, 12:20:14 UTC
Sent 13 Dec 2025, 12:20:17 UTC
Report deadline 18 Dec 2025, 12:20:17 UTC
Received 14 Dec 2025, 11:26:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648003
Run time 3 hours 22 min 26 sec
CPU time 3 hours 22 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 17,039.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 499.16 MB
Peak swap size 12.58 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:52:36 (2308): wrapper (7.9.26016): starting
08:52:36 (2308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A22_0.pdb
QB_A29_A22_0.xml
QB_A29_A22_equil.pdb
QB_A29_A22.inpcrd
QB_A29_A22_input.yaml
QB_A29_A22_mdlambda.pdb
QB_A29_A22_min.pdb
QB_A29_A22_npt.pdb
QB_A29_A22.pdb
QB_A29_A22.prmtop
QB_A29_A22_sys.xml
QB_A29_A22_therm.pdb
run.bat
run.sh
08:52:38 (2308): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:52:38 (2308): 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 'D:\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 'D:\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
12:09:10 (2308): C:/Windows/system32/cmd.exe exited; CPU time 12146.203125
12:09:10 (2308): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 197008133 bytes.
Dumping objects ->
{3835260} normal block at 0x0000018487804AE0, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835249} normal block at 0x00000184895A5F70, 32 bytes long.
 Data: <HOME=D:\Boinc\sl> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835238} normal block at 0x00000184895A6B10, 32 bytes long.
 Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F 
{3835227} normal block at 0x00000184895A66F0, 32 bytes long.
 Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835216} normal block at 0x00000184895A6570, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835185} normal block at 0x00000184878048B0, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835174} normal block at 0x00000184895709B0, 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) : {3835171} normal block at 0x00000184877FD4C0, 8 bytes long.
 Data: <  &#205;&#135;&#132;   > 00 00 CD 87 84 01 00 00 
{3834559} normal block at 0x00000184895702D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000184877FCD40, 8 bytes long.
 Data: < &#212;~&#135;&#132;   > 80 D4 7E 87 84 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000184877F05C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000184877F1600, 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 0x0000018487805BD0, 16 bytes long.
 Data: <&#184;_ &#135;&#132;           > B8 5F 80 87 84 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000184878052C0, 16 bytes long.
 Data: < _ &#135;&#132;           > 90 5F 80 87 84 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018487800FC0, 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 0x0000018487804D70, 16 bytes long.
 Data: <h_ &#135;&#132;           > 68 5F 80 87 84 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018487805B80, 16 bytes long.
 Data: <@_ &#135;&#132;           > 40 5F 80 87 84 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018487805400, 16 bytes long.
 Data: < _ &#135;&#132;           > 18 5F 80 87 84 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018487804F50, 16 bytes long.
 Data: <&#240;^ &#135;&#132;           > F0 5E 80 87 84 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018487804920, 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 0x00000184878059A0, 16 bytes long.
 Data: <&#200;  &#135;&#132;           > C8 00 7F 87 84 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018487800960, 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 0x0000018487805450, 16 bytes long.
 Data: <&#160;  &#135;&#132;           > A0 00 7F 87 84 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000184878056D0, 16 bytes long.
 Data: <x  &#135;&#132;           > 78 00 7F 87 84 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018487805540, 16 bytes long.
 Data: <P  &#135;&#132;           > 50 00 7F 87 84 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018487805270, 16 bytes long.
 Data: <(  &#135;&#132;           > 28 00 7F 87 84 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018487804D20, 16 bytes long.
 Data: <   &#135;&#132;           > 00 00 7F 87 84 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000184878054F0, 16 bytes long.
 Data: <&#216;&#255;~&#135;&#132;           > D8 FF 7E 87 84 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018487800420, 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 0x0000018487805220, 16 bytes long.
 Data: <&#176;&#255;~&#135;&#132;           > B0 FF 7E 87 84 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000184877EFFB0, 320 bytes long.
 Data: < R &#135;&#132;      &#135;&#132;   > 20 52 80 87 84 01 00 00 20 04 80 87 84 01 00 00 
{274} normal block at 0x00000184878051D0, 16 bytes long.
 Data: <&#208;^ &#135;&#132;           > D0 5E 80 87 84 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018487804CD0, 16 bytes long.
 Data: <&#168;^ &#135;&#132;           > A8 5E 80 87 84 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000184878003C0, 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 0x0000018487805180, 16 bytes long.
 Data: < ^ &#135;&#132;           > 80 5E 80 87 84 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018487800EA0, 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 0x0000018487805C20, 16 bytes long.
 Data: <&#200;] &#135;&#132;           > C8 5D 80 87 84 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018487805AE0, 16 bytes long.
 Data: <&#160;] &#135;&#132;           > A0 5D 80 87 84 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018487805090, 16 bytes long.
 Data: <x] &#135;&#132;           > 78 5D 80 87 84 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000184878057C0, 16 bytes long.
 Data: <P] &#135;&#132;           > 50 5D 80 87 84 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018487805040, 16 bytes long.
 Data: <(] &#135;&#132;           > 28 5D 80 87 84 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018487804EB0, 16 bytes long.
 Data: < ] &#135;&#132;           > 00 5D 80 87 84 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018487804DC0, 16 bytes long.
 Data: < F &#135;&#132;           > 80 46 80 87 84 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018487804680, 40 bytes long.
 Data: <&#192;M &#135;&#132;   &#176;H &#135;&#132;   > C0 4D 80 87 84 01 00 00 B0 48 80 87 84 01 00 00 
{260} normal block at 0x0000018487804F00, 16 bytes long.
 Data: <&#224;\ &#135;&#132;           > E0 5C 80 87 84 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018487805360, 16 bytes long.
 Data: <&#184;\ &#135;&#132;           > B8 5C 80 87 84 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000184878004E0, 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 0x0000018487804FF0, 16 bytes long.
 Data: < \ &#135;&#132;           > 90 5C 80 87 84 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018487805C90, 992 bytes long.
 Data: <&#240;O &#135;&#132;   &#224;  &#135;&#132;   > F0 4F 80 87 84 01 00 00 E0 04 80 87 84 01 00 00 
{92} normal block at 0x0000018487800DE0, 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 0x00000184877FD0B0, 16 bytes long.
 Data: <`&#208;~&#135;&#132;           > 60 D0 7E 87 84 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000184877ED060, 40 bytes long.
 Data: <&#176;&#208; &#135;&#132;   &#224;  &#135;&#132;   > B0 D0 7F 87 84 01 00 00 E0 0D 80 87 84 01 00 00 
{69} normal block at 0x00000184877FCB60, 16 bytes long.
 Data: < &#234;&#248;&#148;&#246;           > 80 EA F8 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000184877FCFC0, 16 bytes long.
 Data: <@&#233;&#248;&#148;&#246;           > 40 E9 F8 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000184877FCF20, 16 bytes long.
 Data: <&#248;W&#245;&#148;&#246;           > F8 57 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000184877FCDE0, 16 bytes long.
 Data: <&#216;W&#245;&#148;&#246;           > D8 57 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000184877FD920, 16 bytes long.
 Data: <P &#245;&#148;&#246;           > 50 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000184877FCCA0, 16 bytes long.
 Data: <0 &#245;&#148;&#246;           > 30 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000184877FD600, 16 bytes long.
 Data: <&#224; &#245;&#148;&#246;           > E0 02 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000184877FD060, 16 bytes long.
 Data: <  &#245;&#148;&#246;           > 10 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000184877FD8D0, 16 bytes long.
 Data: <p &#245;&#148;&#246;           > 70 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000184877FD6F0, 16 bytes long.
 Data: < &#192;&#243;&#148;&#246;           > 18 C0 F3 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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