Task 38582395

Name HIF2A_A36_A09_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND5084_1
Workunit 31546707
Created 13 Dec 2025, 3:36:52 UTC
Sent 13 Dec 2025, 3:37:00 UTC
Report deadline 18 Dec 2025, 3:37:00 UTC
Received 13 Dec 2025, 6:26:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 523908
Run time 2 hours 32 min 50 sec
CPU time 2 hours 32 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,285.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 519.63 MB
Peak swap size 12.70 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:55:57 (16752): wrapper (7.9.26016): starting
04:55:57 (16752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A09_0.pdb
QB_A36_A09_0.xml
QB_A36_A09_equil.pdb
QB_A36_A09.inpcrd
QB_A36_A09_input.yaml
QB_A36_A09_mdlambda.pdb
QB_A36_A09_min.pdb
QB_A36_A09_npt.pdb
QB_A36_A09.pdb
QB_A36_A09.prmtop
QB_A36_A09_sys.xml
QB_A36_A09_therm.pdb
run.bat
run.sh
04:55:58 (16752): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:55:58 (16752): 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\26\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\26\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
07:26:01 (16752): C:/Windows/system32/cmd.exe exited; CPU time 9170.187500
07:26:01 (16752): 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: 152816563 bytes.
Dumping objects ->
{3835558} normal block at 0x0000025C267ACC80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x0000025C267AC660, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x0000025C267AD3F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835525} normal block at 0x0000025C267ACCF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835514} normal block at 0x0000025C24A64A40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835483} normal block at 0x0000025C267F7CC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835472} normal block at 0x0000025C2680E7A0, 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) : {3835469} normal block at 0x0000025C24A5D0C0, 8 bytes long.
 Data: <  &#163;$\   > 00 00 A3 24 5C 02 00 00 
{3834687} normal block at 0x0000025C2680EBC0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000025C24A5D7A0, 8 bytes long.
 Data: <&#192;&#213;&#164;$\   > C0 D5 A4 24 5C 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000025C24A50730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025C24A51CE0, 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 0x0000025C24A66260, 16 bytes long.
 Data: < f&#166;$\           > 98 66 A6 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025C24A65720, 16 bytes long.
 Data: <pf&#166;$\           > 70 66 A6 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025C24A60FA0, 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 0x0000025C24A656D0, 16 bytes long.
 Data: <Hf&#166;$\           > 48 66 A6 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025C24A655E0, 16 bytes long.
 Data: < f&#166;$\           > 20 66 A6 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025C24A659F0, 16 bytes long.
 Data: <&#248;e&#166;$\           > F8 65 A6 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025C24A65AE0, 16 bytes long.
 Data: <&#208;e&#166;$\           > D0 65 A6 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025C24A64B20, 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 0x0000025C24A662B0, 16 bytes long.
 Data: <h&#179;&#164;$\           > 68 B3 A4 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025C24A615A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000025C24A66170, 16 bytes long.
 Data: <@&#179;&#164;$\           > 40 B3 A4 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025C24A658B0, 16 bytes long.
 Data: < &#179;&#164;$\           > 18 B3 A4 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025C24A65540, 16 bytes long.
 Data: <&#240;&#178;&#164;$\           > F0 B2 A4 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025C24A65590, 16 bytes long.
 Data: <&#200;&#178;&#164;$\           > C8 B2 A4 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025C24A66210, 16 bytes long.
 Data: <&#160;&#178;&#164;$\           > A0 B2 A4 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025C24A654F0, 16 bytes long.
 Data: <x&#178;&#164;$\           > 78 B2 A4 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025C24A61420, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000025C24A653B0, 16 bytes long.
 Data: <P&#178;&#164;$\           > 50 B2 A4 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025C24A4B250, 320 bytes long.
 Data: <&#176;S&#166;$\     &#166;$\   > B0 53 A6 24 5C 02 00 00 20 14 A6 24 5C 02 00 00 
{275} normal block at 0x0000025C24A65EF0, 16 bytes long.
 Data: <&#176;e&#166;$\           > B0 65 A6 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025C24A65770, 16 bytes long.
 Data: < e&#166;$\           > 88 65 A6 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025C24A616C0, 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 0x0000025C24A66120, 16 bytes long.
 Data: <`e&#166;$\           > 60 65 A6 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025C24A60D00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000025C24A65680, 16 bytes long.
 Data: <&#168;d&#166;$\           > A8 64 A6 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025C24A65C70, 16 bytes long.
 Data: < d&#166;$\           > 80 64 A6 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025C24A661C0, 16 bytes long.
 Data: <Xd&#166;$\           > 58 64 A6 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025C24A659A0, 16 bytes long.
 Data: <0d&#166;$\           > 30 64 A6 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025C24A66030, 16 bytes long.
 Data: < d&#166;$\           > 08 64 A6 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025C24A65CC0, 16 bytes long.
 Data: <&#224;c&#166;$\           > E0 63 A6 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025C24A65EA0, 16 bytes long.
 Data: <&#192;M&#166;$\           > C0 4D A6 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025C24A64DC0, 40 bytes long.
 Data: <&#160;^&#166;$\   &#192;| &\   > A0 5E A6 24 5C 02 00 00 C0 7C 7F 26 5C 02 00 00 
{261} normal block at 0x0000025C24A65950, 16 bytes long.
 Data: <&#192;c&#166;$\           > C0 63 A6 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025C24A654A0, 16 bytes long.
 Data: < c&#166;$\           > 98 63 A6 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025C24A61060, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000025C24A66080, 16 bytes long.
 Data: <pc&#166;$\           > 70 63 A6 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025C24A66370, 992 bytes long.
 Data: < `&#166;$\   ` &#166;$\   > 80 60 A6 24 5C 02 00 00 60 10 A6 24 5C 02 00 00 
{93} normal block at 0x0000025C24A60DC0, 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 0x0000025C24A5DD90, 16 bytes long.
 Data: < L&#166;$\           > 00 4C A6 24 5C 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000025C24A64C00, 40 bytes long.
 Data: < &#221;&#165;$\   &#192; &#166;$\   > 90 DD A5 24 5C 02 00 00 C0 0D A6 24 5C 02 00 00 
{70} normal block at 0x0000025C24A5DCF0, 16 bytes long.
 Data: < &#234;Y&#246;&#246;           > 80 EA 59 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025C24A5DBB0, 16 bytes long.
 Data: <@&#233;Y&#246;&#246;           > 40 E9 59 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025C24A5D890, 16 bytes long.
 Data: <&#248;WV&#246;&#246;           > F8 57 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025C24A5DCA0, 16 bytes long.
 Data: <&#216;WV&#246;&#246;           > D8 57 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025C24A5D520, 16 bytes long.
 Data: <P V&#246;&#246;           > 50 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025C24A5D3E0, 16 bytes long.
 Data: <0 V&#246;&#246;           > 30 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025C24A5DED0, 16 bytes long.
 Data: <&#224; V&#246;&#246;           > E0 02 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025C24A5D750, 16 bytes long.
 Data: <  V&#246;&#246;           > 10 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025C24A5D980, 16 bytes long.
 Data: <p V&#246;&#246;           > 70 04 56 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025C24A5DC50, 16 bytes long.
 Data: < &#192;T&#246;&#246;           > 18 C0 54 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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