Task 38615738

Name HIF2A_2_A26_A16_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND6741_0
Workunit 31568023
Created 17 Apr 2026, 17:04:32 UTC
Sent 17 Apr 2026, 17:52:00 UTC
Report deadline 22 Apr 2026, 17:52:00 UTC
Received 17 Apr 2026, 23:56:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641350
Run time 2 hours 38 min 9 sec
CPU time 2 hours 32 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,414.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 477.39 MB
Peak swap size 4.99 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:19:19 (16404): wrapper (7.9.26016): starting
23:19:19 (16404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A16_0.pdb
QB_A26_A16_0.xml
QB_A26_A16.inpcrd
QB_A26_A16_input.yaml
QB_A26_A16.pdb
QB_A26_A16.prmtop
QB_A26_A16_sys.xml
run.bat
run.sh
23:19:20 (16404): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:19:20 (16404): 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\0\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\0\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
01:56:26 (16404): C:/Windows/system32/cmd.exe exited; CPU time 9140.906250
01:56:26 (16404): 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: 133390463 bytes.
Dumping objects ->
{3835242} normal block at 0x0000029389AA9A60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x0000029387DD5540, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000029387DD59A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835209} normal block at 0x0000029387DD5C40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x0000029387DD5BD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835167} normal block at 0x0000029389AB98C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835156} normal block at 0x0000029389ACEFA0, 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) : {3835153} normal block at 0x0000029387DCDC60, 8 bytes long.
 Data: <  ! &#147;   > 00 00 21 88 93 02 00 00 
{3834547} normal block at 0x0000029389ACF9F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000029387DCDC10, 8 bytes long.
 Data: < &#138;&#170;&#137;&#147;   > 00 8A AA 89 93 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000029387DC10D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000029387DC2880, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000029387DD66F0, 16 bytes long.
 Data: <8t&#221;&#135;&#147;           > 38 74 DD 87 93 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000029387DD6290, 16 bytes long.
 Data: < t&#221;&#135;&#147;           > 10 74 DD 87 93 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029387DD03F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000029387DD6D30, 16 bytes long.
 Data: <&#232;s&#221;&#135;&#147;           > E8 73 DD 87 93 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029387DD6BF0, 16 bytes long.
 Data: <&#192;s&#221;&#135;&#147;           > C0 73 DD 87 93 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029387DD70A0, 16 bytes long.
 Data: < s&#221;&#135;&#147;           > 98 73 DD 87 93 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029387DD6F10, 16 bytes long.
 Data: <ps&#221;&#135;&#147;           > 70 73 DD 87 93 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029387DD55B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000029387DD6C90, 16 bytes long.
 Data: <8&#248;&#219;&#135;&#147;           > 38 F8 DB 87 93 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029387DD0F30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000029387DD6EC0, 16 bytes long.
 Data: < &#248;&#219;&#135;&#147;           > 10 F8 DB 87 93 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029387DD69C0, 16 bytes long.
 Data: <&#232;&#247;&#219;&#135;&#147;           > E8 F7 DB 87 93 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029387DD6330, 16 bytes long.
 Data: <&#192;&#247;&#219;&#135;&#147;           > C0 F7 DB 87 93 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029387DD6420, 16 bytes long.
 Data: < &#247;&#219;&#135;&#147;           > 98 F7 DB 87 93 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029387DD6B50, 16 bytes long.
 Data: <p&#247;&#219;&#135;&#147;           > 70 F7 DB 87 93 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029387DD6830, 16 bytes long.
 Data: <H&#247;&#219;&#135;&#147;           > 48 F7 DB 87 93 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029387DD0390, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000029387DD6920, 16 bytes long.
 Data: < &#247;&#219;&#135;&#147;           > 20 F7 DB 87 93 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029387DBF720, 320 bytes long.
 Data: < i&#221;&#135;&#147;     &#221;&#135;&#147;   > 20 69 DD 87 93 02 00 00 90 03 DD 87 93 02 00 00 
{277} normal block at 0x0000029387DD6A60, 16 bytes long.
 Data: <Ps&#221;&#135;&#147;           > 50 73 DD 87 93 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029387DD67E0, 16 bytes long.
 Data: <(s&#221;&#135;&#147;           > 28 73 DD 87 93 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029387DD0CF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000029387DD66A0, 16 bytes long.
 Data: < s&#221;&#135;&#147;           > 00 73 DD 87 93 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029387DD0270, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000029387DD6B00, 16 bytes long.
 Data: <Hr&#221;&#135;&#147;           > 48 72 DD 87 93 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029387DD68D0, 16 bytes long.
 Data: < r&#221;&#135;&#147;           > 20 72 DD 87 93 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029387DD6790, 16 bytes long.
 Data: <&#248;q&#221;&#135;&#147;           > F8 71 DD 87 93 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029387DD6D80, 16 bytes long.
 Data: <&#208;q&#221;&#135;&#147;           > D0 71 DD 87 93 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029387DD6C40, 16 bytes long.
 Data: <&#168;q&#221;&#135;&#147;           > A8 71 DD 87 93 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029387DD6AB0, 16 bytes long.
 Data: < q&#221;&#135;&#147;           > 80 71 DD 87 93 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029387DD7050, 16 bytes long.
 Data: < Z&#221;&#135;&#147;           > 10 5A DD 87 93 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029387DD5A10, 40 bytes long.
 Data: <Pp&#221;&#135;&#147;   &#192; &#171;&#137;&#147;   > 50 70 DD 87 93 02 00 00 C0 98 AB 89 93 02 00 00 
{263} normal block at 0x0000029387DD61F0, 16 bytes long.
 Data: <`q&#221;&#135;&#147;           > 60 71 DD 87 93 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029387DD6510, 16 bytes long.
 Data: <8q&#221;&#135;&#147;           > 38 71 DD 87 93 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029387DD0C90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000029387DD7000, 16 bytes long.
 Data: < q&#221;&#135;&#147;           > 10 71 DD 87 93 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029387DD7110, 992 bytes long.
 Data: < p&#221;&#135;&#147;     &#221;&#135;&#147;   > 00 70 DD 87 93 02 00 00 90 0C DD 87 93 02 00 00 
{95} normal block at 0x0000029387DD0BD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000029387DCDDF0, 16 bytes long.
 Data: <p	&#220;&#135;&#147;           > 70 09 DC 87 93 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000029387DC0970, 40 bytes long.
 Data: <&#240;&#221;&#220;&#135;&#147;   &#208; &#221;&#135;&#147;   > F0 DD DC 87 93 02 00 00 D0 0B DD 87 93 02 00 00 
{72} normal block at 0x0000029387DCE930, 16 bytes long.
 Data: < &#234;&#233;G&#247;           > 80 EA E9 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000029387DCDCB0, 16 bytes long.
 Data: <@&#233;&#233;G&#247;           > 40 E9 E9 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029387DCDD50, 16 bytes long.
 Data: <&#248;W&#230;G&#247;           > F8 57 E6 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029387DCE2F0, 16 bytes long.
 Data: <&#216;W&#230;G&#247;           > D8 57 E6 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029387DCDB70, 16 bytes long.
 Data: <P &#230;G&#247;           > 50 04 E6 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029387DCD9E0, 16 bytes long.
 Data: <0 &#230;G&#247;           > 30 04 E6 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029387DCE2A0, 16 bytes long.
 Data: <&#224; &#230;G&#247;           > E0 02 E6 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029387DCE3E0, 16 bytes long.
 Data: <  &#230;G&#247;           > 10 04 E6 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029387DCE110, 16 bytes long.
 Data: <p &#230;G&#247;           > 70 04 E6 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029387DCDE90, 16 bytes long.
 Data: < &#192;&#228;G&#247;           > 18 C0 E4 47 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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