Task 38583388

Name HIF2A_A36_A09_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND9264_0
Workunit 31547526
Created 14 Dec 2025, 3:32:24 UTC
Sent 14 Dec 2025, 3:32:27 UTC
Report deadline 19 Dec 2025, 3:32:27 UTC
Received 14 Dec 2025, 10:04:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619022
Run time 6 hours 28 min 38 sec
CPU time 6 hours 3 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,334.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 460.51 MB
Peak swap size 6.62 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:36:19 (14560): wrapper (7.9.26016): starting
19:36:19 (14560): 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
19:36:20 (14560): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:36:20 (14560): 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\11\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\11\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
02:04:09 (14560): C:/Windows/system32/cmd.exe exited; CPU time 21831.625000
02:04:09 (14560): 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: 317230357 bytes.
Dumping objects ->
{3835331} normal block at 0x0000029CDDF74810, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x0000029CDDF747A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x0000029CDDF74730, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835298} normal block at 0x0000029CDDF74490, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000029CDDF74570, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835256} normal block at 0x0000029CDFB5A3C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x0000029CDFB03960, 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) : {3835242} normal block at 0x0000029CDDF6D9A0, 8 bytes long.
 Data: <  -&#222;&#156;   > 00 00 2D DE 9C 02 00 00 
{3834594} normal block at 0x0000029CDFB03830, 235 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 0x0000029CDDF6D540, 8 bytes long.
 Data: < F&#187;&#223;&#156;   > 20 46 BB DF 9C 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000029CDDF60ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029CDDF61E50, 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 0x0000029CDDF757D0, 16 bytes long.
 Data: < c&#247;&#221;&#156;           > 88 63 F7 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029CDDF750F0, 16 bytes long.
 Data: <`c&#247;&#221;&#156;           > 60 63 F7 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029CDDF70E70, 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 0x0000029CDDF75EB0, 16 bytes long.
 Data: <8c&#247;&#221;&#156;           > 38 63 F7 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029CDDF750A0, 16 bytes long.
 Data: < c&#247;&#221;&#156;           > 10 63 F7 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029CDDF75FA0, 16 bytes long.
 Data: <&#232;b&#247;&#221;&#156;           > E8 62 F7 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029CDDF75640, 16 bytes long.
 Data: <&#192;b&#247;&#221;&#156;           > C0 62 F7 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029CDDF745E0, 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 0x0000029CDDF75B90, 16 bytes long.
 Data: <&#184;&#178;&#245;&#221;&#156;           > B8 B2 F5 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029CDDF71290, 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 0x0000029CDDF755F0, 16 bytes long.
 Data: < &#178;&#245;&#221;&#156;           > 90 B2 F5 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029CDDF75C80, 16 bytes long.
 Data: <h&#178;&#245;&#221;&#156;           > 68 B2 F5 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029CDDF75780, 16 bytes long.
 Data: <@&#178;&#245;&#221;&#156;           > 40 B2 F5 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029CDDF75870, 16 bytes long.
 Data: < &#178;&#245;&#221;&#156;           > 18 B2 F5 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029CDDF751E0, 16 bytes long.
 Data: <&#240;&#177;&#245;&#221;&#156;           > F0 B1 F5 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029CDDF75D70, 16 bytes long.
 Data: <&#200;&#177;&#245;&#221;&#156;           > C8 B1 F5 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029CDDF71110, 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 0x0000029CDDF75D20, 16 bytes long.
 Data: <&#160;&#177;&#245;&#221;&#156;           > A0 B1 F5 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029CDDF5B1A0, 320 bytes long.
 Data: < ]&#247;&#221;&#156;     &#247;&#221;&#156;   > 20 5D F7 DD 9C 02 00 00 10 11 F7 DD 9C 02 00 00 
{274} normal block at 0x0000029CDDF75F50, 16 bytes long.
 Data: <&#160;b&#247;&#221;&#156;           > A0 62 F7 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029CDDF754B0, 16 bytes long.
 Data: <xb&#247;&#221;&#156;           > 78 62 F7 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029CDDF70DB0, 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 0x0000029CDDF75C30, 16 bytes long.
 Data: <Pb&#247;&#221;&#156;           > 50 62 F7 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029CDDF710B0, 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 0x0000029CDDF75FF0, 16 bytes long.
 Data: < a&#247;&#221;&#156;           > 98 61 F7 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029CDDF75DC0, 16 bytes long.
 Data: <pa&#247;&#221;&#156;           > 70 61 F7 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029CDDF756E0, 16 bytes long.
 Data: <Ha&#247;&#221;&#156;           > 48 61 F7 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029CDDF75820, 16 bytes long.
 Data: < a&#247;&#221;&#156;           > 20 61 F7 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029CDDF75F00, 16 bytes long.
 Data: <&#248;`&#247;&#221;&#156;           > F8 60 F7 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029CDDF755A0, 16 bytes long.
 Data: <&#208;`&#247;&#221;&#156;           > D0 60 F7 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029CDDF75190, 16 bytes long.
 Data: <&#176;J&#247;&#221;&#156;           > B0 4A F7 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029CDDF74AB0, 40 bytes long.
 Data: < Q&#247;&#221;&#156;   &#192;&#163;&#181;&#223;&#156;   > 90 51 F7 DD 9C 02 00 00 C0 A3 B5 DF 9C 02 00 00 
{260} normal block at 0x0000029CDDF75AA0, 16 bytes long.
 Data: <&#176;`&#247;&#221;&#156;           > B0 60 F7 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029CDDF75B40, 16 bytes long.
 Data: < `&#247;&#221;&#156;           > 88 60 F7 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029CDDF709F0, 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 0x0000029CDDF75550, 16 bytes long.
 Data: <``&#247;&#221;&#156;           > 60 60 F7 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029CDDF76060, 992 bytes long.
 Data: <PU&#247;&#221;&#156;   &#240;	&#247;&#221;&#156;   > 50 55 F7 DD 9C 02 00 00 F0 09 F7 DD 9C 02 00 00 
{92} normal block at 0x0000029CDDF70990, 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 0x0000029CDDF6D130, 16 bytes long.
 Data: <&#160;&#227;&#245;&#221;&#156;           > A0 E3 F5 DD 9C 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000029CDDF5E3A0, 40 bytes long.
 Data: <0&#209;&#246;&#221;&#156;    	&#247;&#221;&#156;   > 30 D1 F6 DD 9C 02 00 00 90 09 F7 DD 9C 02 00 00 
{69} normal block at 0x0000029CDDF6D1D0, 16 bytes long.
 Data: < &#234;&#175;&#197;&#247;           > 80 EA AF C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029CDDF6CD70, 16 bytes long.
 Data: <@&#233;&#175;&#197;&#247;           > 40 E9 AF C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029CDDF6D590, 16 bytes long.
 Data: <&#248;W&#172;&#197;&#247;           > F8 57 AC C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029CDDF6DC70, 16 bytes long.
 Data: <&#216;W&#172;&#197;&#247;           > D8 57 AC C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029CDDF6DA40, 16 bytes long.
 Data: <P &#172;&#197;&#247;           > 50 04 AC C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029CDDF6CDC0, 16 bytes long.
 Data: <0 &#172;&#197;&#247;           > 30 04 AC C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029CDDF6D270, 16 bytes long.
 Data: <&#224; &#172;&#197;&#247;           > E0 02 AC C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029CDDF6DC20, 16 bytes long.
 Data: <  &#172;&#197;&#247;           > 10 04 AC C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029CDDF6D720, 16 bytes long.
 Data: <p &#172;&#197;&#247;           > 70 04 AC C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029CDDF6D360, 16 bytes long.
 Data: < &#192;&#170;&#197;&#247;           > 18 C0 AA C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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