Task 38583839

Name HIF2A_A13_A11_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND9460_2
Workunit 31547456
Created 14 Dec 2025, 19:29:17 UTC
Sent 14 Dec 2025, 19:29:19 UTC
Report deadline 19 Dec 2025, 19:29:19 UTC
Received 17 Dec 2025, 20:31:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648047
Run time 1 days 5 hours 57 min 57 sec
CPU time 1 days 5 hours 51 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 1,105.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 426.39 MB
Peak swap size 6.38 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:30:55 (5836): wrapper (7.9.26016): starting
20:30:55 (5836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A11_0.pdb
QB_A13_A11_0.xml
QB_A13_A11_equil.pdb
QB_A13_A11.inpcrd
QB_A13_A11_input.yaml
QB_A13_A11_mdlambda.pdb
QB_A13_A11_min.pdb
QB_A13_A11_npt.pdb
QB_A13_A11.pdb
QB_A13_A11.prmtop
QB_A13_A11_sys.xml
QB_A13_A11_therm.pdb
run.bat
run.sh
20:30:56 (5836): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:30:56 (5836): 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\16\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\16\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
02:27:42 (5836): C:/Windows/system32/cmd.exe exited; CPU time 107516.578125
02:27:42 (5836): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1743180295 bytes.
Dumping objects ->
{3835190} normal block at 0x0000015D8FFB4A40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x0000015D8FFB47A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x0000015D8FFB4730, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835157} normal block at 0x0000015D8FFB4C70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x0000015D8FFB46C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835115} normal block at 0x0000015D91B87700, 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) : {3835102} normal block at 0x0000015D8FFAD5E0, 8 bytes long.
 Data: <  5 ]   > 00 00 35 90 5D 01 00 00 
{3833957} normal block at 0x0000015D8FFACF50, 8 bytes long.
 Data: <`&#212;&#249; ]   > 60 D4 F9 8F 5D 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000015D8FFA09A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015D8FFA1EF0, 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 0x0000015D8FFB55E0, 16 bytes long.
 Data: < f&#251; ]           > 18 66 FB 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015D8FFB5450, 16 bytes long.
 Data: <&#240;e&#251; ]           > F0 65 FB 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015D8FFB06F0, 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 0x0000015D8FFB5900, 16 bytes long.
 Data: <&#200;e&#251; ]           > C8 65 FB 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015D8FFB5C20, 16 bytes long.
 Data: <&#160;e&#251; ]           > A0 65 FB 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015D8FFB5400, 16 bytes long.
 Data: <xe&#251; ]           > 78 65 FB 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015D8FFB58B0, 16 bytes long.
 Data: <Pe&#251; ]           > 50 65 FB 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015D8FFB4AB0, 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 0x0000015D8FFB5680, 16 bytes long.
 Data: < &#178;&#249; ]           > 18 B2 F9 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015D8FFB10B0, 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 0x0000015D8FFB5860, 16 bytes long.
 Data: <&#240;&#177;&#249; ]           > F0 B1 F9 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015D8FFB5220, 16 bytes long.
 Data: <&#200;&#177;&#249; ]           > C8 B1 F9 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015D8FFB51D0, 16 bytes long.
 Data: <&#160;&#177;&#249; ]           > A0 B1 F9 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015D8FFB5FE0, 16 bytes long.
 Data: <x&#177;&#249; ]           > 78 B1 F9 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015D8FFB60D0, 16 bytes long.
 Data: <P&#177;&#249; ]           > 50 B1 F9 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015D8FFB5950, 16 bytes long.
 Data: <(&#177;&#249; ]           > 28 B1 F9 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015D8FFB0F90, 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 0x0000015D8FFB6080, 16 bytes long.
 Data: < &#177;&#249; ]           > 00 B1 F9 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015D8FF9B100, 320 bytes long.
 Data: < `&#251; ]     &#251; ]   > 80 60 FB 8F 5D 01 00 00 90 0F FB 8F 5D 01 00 00 
{274} normal block at 0x0000015D8FFB5DB0, 16 bytes long.
 Data: <0e&#251; ]           > 30 65 FB 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015D8FFB54A0, 16 bytes long.
 Data: < e&#251; ]           > 08 65 FB 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015D8FFB05D0, 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 0x0000015D8FFB59F0, 16 bytes long.
 Data: <&#224;d&#251; ]           > E0 64 FB 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015D8FFB0B10, 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 0x0000015D8FFB5810, 16 bytes long.
 Data: <(d&#251; ]           > 28 64 FB 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015D8FFB5A90, 16 bytes long.
 Data: < d&#251; ]           > 00 64 FB 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015D8FFB5F90, 16 bytes long.
 Data: <&#216;c&#251; ]           > D8 63 FB 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015D8FFB5770, 16 bytes long.
 Data: <&#176;c&#251; ]           > B0 63 FB 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015D8FFB5CC0, 16 bytes long.
 Data: < c&#251; ]           > 88 63 FB 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015D8FFB53B0, 16 bytes long.
 Data: <`c&#251; ]           > 60 63 FB 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015D8FFB5B80, 16 bytes long.
 Data: <&#224;E&#251; ]           > E0 45 FB 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015D8FFB45E0, 40 bytes long.
 Data: < [&#251; ]    w&#184;&#145;]   > 80 5B FB 8F 5D 01 00 00 00 77 B8 91 5D 01 00 00 
{260} normal block at 0x0000015D8FFB5D60, 16 bytes long.
 Data: <@c&#251; ]           > 40 63 FB 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015D8FFB5E50, 16 bytes long.
 Data: < c&#251; ]           > 18 63 FB 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015D8FFB0AB0, 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 0x0000015D8FFB6030, 16 bytes long.
 Data: <&#240;b&#251; ]           > F0 62 FB 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000015D8FFB62F0, 992 bytes long.
 Data: <0`&#251; ]   &#176; &#251; ]   > 30 60 FB 8F 5D 01 00 00 B0 0A FB 8F 5D 01 00 00 
{92} normal block at 0x0000015D8FFB0BD0, 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 0x0000015D8FFADC20, 16 bytes long.
 Data: < &#138;&#249; ]           > 00 8A F9 8F 5D 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000015D8FF98A00, 40 bytes long.
 Data: < &#220;&#250; ]   &#208; &#251; ]   > 20 DC FA 8F 5D 01 00 00 D0 0B FB 8F 5D 01 00 00 
{69} normal block at 0x0000015D8FFAD770, 16 bytes long.
 Data: < &#234; 7&#246;           > 80 EA 7F 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015D8FFAD720, 16 bytes long.
 Data: <@&#233; 7&#246;           > 40 E9 7F 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015D8FFADD10, 16 bytes long.
 Data: <&#248;W|7&#246;           > F8 57 7C 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015D8FFADA90, 16 bytes long.
 Data: <&#216;W|7&#246;           > D8 57 7C 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015D8FFAD180, 16 bytes long.
 Data: <P |7&#246;           > 50 04 7C 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015D8FFAD590, 16 bytes long.
 Data: <0 |7&#246;           > 30 04 7C 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015D8FFAD040, 16 bytes long.
 Data: <&#224; |7&#246;           > E0 02 7C 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015D8FFAD6D0, 16 bytes long.
 Data: <  |7&#246;           > 10 04 7C 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015D8FFAD310, 16 bytes long.
 Data: <p |7&#246;           > 70 04 7C 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015D8FFAD680, 16 bytes long.
 Data: < &#192;z7&#246;           > 18 C0 7A 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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