Task 38616510

Name HIF2A_2_A26_A11_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND9887_1
Workunit 31568361
Created 17 Apr 2026, 21:05:36 UTC
Sent 17 Apr 2026, 21:05:42 UTC
Report deadline 22 Apr 2026, 21:05:42 UTC
Received 23 Apr 2026, 4:52:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 523907
Run time 18 hours 31 min 13 sec
CPU time 18 hours 9 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 1,867.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 392.75 MB
Peak swap size 2.62 GB
Peak disk usage 4.29 GB

Stderr output

<core_client_version>7.16.11</core_client_version>
<![CDATA[
<stderr_txt>
04:02:04 (10348): wrapper (7.9.26016): starting
04:02:04 (10348): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A11_0.pdb
QB_A26_A11_0.xml
QB_A26_A11.inpcrd
QB_A26_A11_input.yaml
QB_A26_A11.pdb
QB_A26_A11.prmtop
QB_A26_A11_sys.xml
run.bat
run.sh
04:02:05 (10348): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:02:05 (10348): 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\2\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\2\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835180} normal block at 0x00000206BE579340, 8 bytes long.
 Data: <  9     > 00 00 39 BE 06 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x00000206BECCEAF0, 1080 bytes long.
 Data: <0d              > 30 64 00 00 CD CD CD CD 18 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000206BE5714D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:08:04 (2864): wrapper (7.9.26016): starting
07:08:04 (2864): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\2\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849863} normal block at 0x000001D9072A9840, 8 bytes long.
 Data: <        > 00 00 18 07 D9 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848645} normal block at 0x000001D909B16620, 1080 bytes long.
 Data: <@B      p       > 40 42 00 00 CD CD CD CD 70 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D9072A1890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:30:38 (3036): wrapper (7.9.26016): starting
09:30:38 (3036): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\2\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849863} normal block at 0x000001B7B8689BB0, 8 bytes long.
 Data: <  M     > 00 00 4D B8 B7 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848645} normal block at 0x000001B7BAB55C40, 1080 bytes long.
 Data: < 2      p       > FC 32 00 00 CD CD CD CD 70 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B7B8681390, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:37:40 (7372): wrapper (7.9.26016): starting
11:37:40 (7372): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\2\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
06:07:00 (7372): C:/Windows/system32/cmd.exe exited; CPU time 65352.906250
06:07:00 (7372): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 1066857944 bytes.
Dumping objects ->
{3849951} normal block at 0x00000160F07AD900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849940} normal block at 0x00000160F07ADA50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849929} normal block at 0x00000160F07ADE40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849918} normal block at 0x00000160F07ADBA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849907} normal block at 0x00000160EE334A80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849876} normal block at 0x00000160F07F8A00, 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) : {3849863} normal block at 0x00000160EE329020, 8 bytes long.
 Data: <   &#238;`   > 00 00 17 EE 60 01 00 00 
{3848646} normal block at 0x00000160EE329B10, 8 bytes long.
 Data: <&#176;&#214;@&#238;`   > B0 D6 40 EE 60 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000160EE321110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000160EE32A7D0, 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 0x00000160EE336D20, 16 bytes long.
 Data: < s3&#238;`           > 88 73 33 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000160EE336640, 16 bytes long.
 Data: <`s3&#238;`           > 60 73 33 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000160EE330460, 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 0x00000160EE3363C0, 16 bytes long.
 Data: <8s3&#238;`           > 38 73 33 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000160EE336CD0, 16 bytes long.
 Data: < s3&#238;`           > 10 73 33 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000160EE336140, 16 bytes long.
 Data: <&#232;r3&#238;`           > E8 72 33 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000160EE336DC0, 16 bytes long.
 Data: <&#192;r3&#238;`           > C0 72 33 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000160EE334CB0, 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 0x00000160EE336690, 16 bytes long.
 Data: <  2&#238;`           > 08 06 32 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000160EE3303A0, 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 0x00000160EE336BE0, 16 bytes long.
 Data: <&#224; 2&#238;`           > E0 05 32 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000160EE336B40, 16 bytes long.
 Data: <&#184; 2&#238;`           > B8 05 32 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000160EE3365F0, 16 bytes long.
 Data: <  2&#238;`           > 90 05 32 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000160EE3360A0, 16 bytes long.
 Data: <h 2&#238;`           > 68 05 32 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000160EE3360F0, 16 bytes long.
 Data: <@ 2&#238;`           > 40 05 32 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000160EE336AF0, 16 bytes long.
 Data: <  2&#238;`           > 18 05 32 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000160EE330CA0, 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 0x00000160EE336460, 16 bytes long.
 Data: <&#240; 2&#238;`           > F0 04 32 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000160EE3204F0, 320 bytes long.
 Data: <`d3&#238;`   &#160; 3&#238;`   > 60 64 33 EE 60 01 00 00 A0 0C 33 EE 60 01 00 00 
{277} normal block at 0x00000160EE336190, 16 bytes long.
 Data: <&#160;r3&#238;`           > A0 72 33 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000160EE336370, 16 bytes long.
 Data: <xr3&#238;`           > 78 72 33 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000160EE330A00, 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 0x00000160EE336780, 16 bytes long.
 Data: <Pr3&#238;`           > 50 72 33 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000160EE3309A0, 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 0x00000160EE336C30, 16 bytes long.
 Data: < q3&#238;`           > 98 71 33 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000160EE3368C0, 16 bytes long.
 Data: <pq3&#238;`           > 70 71 33 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000160EE336B90, 16 bytes long.
 Data: <Hq3&#238;`           > 48 71 33 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000160EE336550, 16 bytes long.
 Data: < q3&#238;`           > 20 71 33 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000160EE336C80, 16 bytes long.
 Data: <&#248;p3&#238;`           > F8 70 33 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000160EE336280, 16 bytes long.
 Data: <&#208;p3&#238;`           > D0 70 33 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000160EE3365A0, 16 bytes long.
 Data: <&#224;N3&#238;`           > E0 4E 33 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000160EE334EE0, 40 bytes long.
 Data: <&#160;e3&#238;`    &#138; &#240;`   > A0 65 33 EE 60 01 00 00 00 8A 7F F0 60 01 00 00 
{263} normal block at 0x00000160EE3362D0, 16 bytes long.
 Data: <&#176;p3&#238;`           > B0 70 33 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000160EE336230, 16 bytes long.
 Data: < p3&#238;`           > 88 70 33 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000160EE3308E0, 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 0x00000160EE336F00, 16 bytes long.
 Data: <`p3&#238;`           > 60 70 33 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000160EE337060, 992 bytes long.
 Data: < o3&#238;`   &#224; 3&#238;`   > 00 6F 33 EE 60 01 00 00 E0 08 33 EE 60 01 00 00 
{95} normal block at 0x00000160EE331000, 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 0x00000160EE329160, 16 bytes long.
 Data: <PO3&#238;`           > 50 4F 33 EE 60 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000160EE334F50, 40 bytes long.
 Data: <`&#145;2&#238;`     3&#238;`   > 60 91 32 EE 60 01 00 00 00 10 33 EE 60 01 00 00 
{72} normal block at 0x00000160EE329980, 16 bytes long.
 Data: < &#234;q&#240;&#246;           > 80 EA 71 F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000160EE328F30, 16 bytes long.
 Data: <@&#233;q&#240;&#246;           > 40 E9 71 F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000160EE3298E0, 16 bytes long.
 Data: <&#248;Wn&#240;&#246;           > F8 57 6E F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000160EE3296B0, 16 bytes long.
 Data: <&#216;Wn&#240;&#246;           > D8 57 6E F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000160EE328DA0, 16 bytes long.
 Data: <P n&#240;&#246;           > 50 04 6E F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000160EE329890, 16 bytes long.
 Data: <0 n&#240;&#246;           > 30 04 6E F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000160EE328FD0, 16 bytes long.
 Data: <&#224; n&#240;&#246;           > E0 02 6E F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000160EE329930, 16 bytes long.
 Data: <  n&#240;&#246;           > 10 04 6E F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000160EE3299D0, 16 bytes long.
 Data: <p n&#240;&#246;           > 70 04 6E F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000160EE329C50, 16 bytes long.
 Data: < &#192;l&#240;&#246;           > 18 C0 6C F0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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