Task 38582872

Name HIF2A_A31_A23_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND9701_0
Workunit 31547106
Created 13 Dec 2025, 13:45:43 UTC
Sent 13 Dec 2025, 13:45:48 UTC
Report deadline 18 Dec 2025, 13:45:48 UTC
Received 13 Dec 2025, 22:30:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628467
Run time 6 hours 30 min 23 sec
CPU time 6 hours 16 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 486.22 MB
Peak swap size 12.50 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:00:39 (12368): wrapper (7.9.26016): starting
08:00:39 (12368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A23_0.pdb
QB_A31_A23_0.xml
QB_A31_A23_equil.pdb
QB_A31_A23.inpcrd
QB_A31_A23_input.yaml
QB_A31_A23_mdlambda.pdb
QB_A31_A23_min.pdb
QB_A31_A23_npt.pdb
QB_A31_A23.pdb
QB_A31_A23.prmtop
QB_A31_A23_sys.xml
QB_A31_A23_therm.pdb
run.bat
run.sh
08:00:40 (12368): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:00:40 (12368): 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\3\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\3\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
14:30:10 (12368): C:/Windows/system32/cmd.exe exited; CPU time 22614.265625
14:30:10 (12368): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 351488035 bytes.
Dumping objects ->
{3835333} normal block at 0x000001D870CBCCE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835322} normal block at 0x000001D86EED4AA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000001D86EED4A30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835300} normal block at 0x000001D86EED4E90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000001D86EED49C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835258} normal block at 0x000001D870D082A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x000001D870CB3BC0, 235 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) : {3835244} normal block at 0x000001D86EECDD40, 8 bytes long.
 Data: <  =o&#216;   > 00 00 3D 6F D8 01 00 00 
{3834596} normal block at 0x000001D870CB4080, 235 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 0x000001D86EECDCA0, 8 bytes long.
 Data: <&#160;&#213;&#235;n&#216;   > A0 D5 EB 6E D8 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D86EEC1250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D86EEC18D0, 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 0x000001D86EED6110, 16 bytes long.
 Data: < f&#237;n&#216;           > 88 66 ED 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D86EED6160, 16 bytes long.
 Data: <`f&#237;n&#216;           > 60 66 ED 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D86EED1470, 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 0x000001D86EED5710, 16 bytes long.
 Data: <8f&#237;n&#216;           > 38 66 ED 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D86EED5620, 16 bytes long.
 Data: < f&#237;n&#216;           > 10 66 ED 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D86EED5850, 16 bytes long.
 Data: <&#232;e&#237;n&#216;           > E8 65 ED 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D86EED5580, 16 bytes long.
 Data: <&#192;e&#237;n&#216;           > C0 65 ED 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D86EED4870, 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 0x000001D86EED5EE0, 16 bytes long.
 Data: <x&#191;&#235;n&#216;           > 78 BF EB 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D86EED0C30, 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 0x000001D86EED53F0, 16 bytes long.
 Data: <P&#191;&#235;n&#216;           > 50 BF EB 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D86EED5C60, 16 bytes long.
 Data: <(&#191;&#235;n&#216;           > 28 BF EB 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D86EED5BC0, 16 bytes long.
 Data: < &#191;&#235;n&#216;           > 00 BF EB 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D86EED53A0, 16 bytes long.
 Data: <&#216;&#190;&#235;n&#216;           > D8 BE EB 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D86EED5FD0, 16 bytes long.
 Data: <&#176;&#190;&#235;n&#216;           > B0 BE EB 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D86EED62A0, 16 bytes long.
 Data: < &#190;&#235;n&#216;           > 88 BE EB 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D86EED1050, 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 0x000001D86EED5F30, 16 bytes long.
 Data: <`&#190;&#235;n&#216;           > 60 BE EB 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D86EEBBE60, 320 bytes long.
 Data: <0_&#237;n&#216;   P &#237;n&#216;   > 30 5F ED 6E D8 01 00 00 50 10 ED 6E D8 01 00 00 
{275} normal block at 0x000001D86EED5940, 16 bytes long.
 Data: <&#160;e&#237;n&#216;           > A0 65 ED 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D86EED5530, 16 bytes long.
 Data: <xe&#237;n&#216;           > 78 65 ED 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D86EED13B0, 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 0x000001D86EED58A0, 16 bytes long.
 Data: <Pe&#237;n&#216;           > 50 65 ED 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D86EED1230, 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 0x000001D86EED61B0, 16 bytes long.
 Data: < d&#237;n&#216;           > 98 64 ED 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D86EED54E0, 16 bytes long.
 Data: <pd&#237;n&#216;           > 70 64 ED 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D86EED5E90, 16 bytes long.
 Data: <Hd&#237;n&#216;           > 48 64 ED 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D86EED60C0, 16 bytes long.
 Data: < d&#237;n&#216;           > 20 64 ED 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D86EED5490, 16 bytes long.
 Data: <&#248;c&#237;n&#216;           > F8 63 ED 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D86EED6200, 16 bytes long.
 Data: <&#208;c&#237;n&#216;           > D0 63 ED 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D86EED6250, 16 bytes long.
 Data: <&#176;M&#237;n&#216;           > B0 4D ED 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D86EED4DB0, 40 bytes long.
 Data: <Pb&#237;n&#216;   &#160;&#130;&#208;p&#216;   > 50 62 ED 6E D8 01 00 00 A0 82 D0 70 D8 01 00 00 
{261} normal block at 0x000001D86EED5760, 16 bytes long.
 Data: <&#176;c&#237;n&#216;           > B0 63 ED 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D86EED6070, 16 bytes long.
 Data: < c&#237;n&#216;           > 88 63 ED 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D86EED1170, 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 0x000001D86EED5DF0, 16 bytes long.
 Data: <`c&#237;n&#216;           > 60 63 ED 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D86EED6360, 992 bytes long.
 Data: <&#240;]&#237;n&#216;   p &#237;n&#216;   > F0 5D ED 6E D8 01 00 00 70 11 ED 6E D8 01 00 00 
{93} normal block at 0x000001D86EED0E70, 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 0x000001D86EECD4D0, 16 bytes long.
 Data: < &#197;&#235;n&#216;           > 20 C5 EB 6E D8 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D86EEBC520, 40 bytes long.
 Data: <&#208;&#212;&#236;n&#216;   p &#237;n&#216;   > D0 D4 EC 6E D8 01 00 00 70 0E ED 6E D8 01 00 00 
{70} normal block at 0x000001D86EECDED0, 16 bytes long.
 Data: < &#234;&#159;&#209;&#247;           > 80 EA 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D86EECDC00, 16 bytes long.
 Data: <@&#233;&#159;&#209;&#247;           > 40 E9 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D86EECD250, 16 bytes long.
 Data: <&#248;W&#156;&#209;&#247;           > F8 57 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D86EECD3E0, 16 bytes long.
 Data: <&#216;W&#156;&#209;&#247;           > D8 57 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D86EECD390, 16 bytes long.
 Data: <P &#156;&#209;&#247;           > 50 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D86EECD1B0, 16 bytes long.
 Data: <0 &#156;&#209;&#247;           > 30 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D86EECD700, 16 bytes long.
 Data: <&#224; &#156;&#209;&#247;           > E0 02 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D86EECD570, 16 bytes long.
 Data: <  &#156;&#209;&#247;           > 10 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D86EECD6B0, 16 bytes long.
 Data: <p &#156;&#209;&#247;           > 70 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D86EECD340, 16 bytes long.
 Data: < &#192;&#154;&#209;&#247;           > 18 C0 9A D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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