Task 38621815

Name HIF2A_2_A28_A34_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND5759_0
Workunit 31572661
Created 20 Apr 2026, 11:34:10 UTC
Sent 20 Apr 2026, 11:34:12 UTC
Report deadline 25 Apr 2026, 11:34:12 UTC
Received 20 Apr 2026, 19:26:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 598310
Run time 3 hours 23 min 1 sec
CPU time 3 hours 20 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,444.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 431.67 MB
Peak swap size 6.40 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:22:59 (47592): wrapper (7.9.26016): starting
06:22:59 (47592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A34_0.pdb
QB_A28_A34_0.xml
QB_A28_A34.inpcrd
QB_A28_A34_input.yaml
QB_A28_A34.pdb
QB_A28_A34.prmtop
QB_A28_A34_sys.xml
run.bat
run.sh
06:23:00 (47592): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:23:00 (47592): 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\3\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\3\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) : {3835111} normal block at 0x0000012F0063DBD0, 8 bytes long.
 Data: <    /   > 00 00 11 02 2F 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000012F0062D8B0, 1080 bytes long.
 Data: <                > D0 BB 00 00 CD CD CD CD F0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000012F00630A20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:47:53 (49732): wrapper (7.9.26016): starting
07:47:53 (49732): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x000001DB3F2B6D20, 8 bytes long.
 Data: <   ?    > 00 00 80 3F DB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001DB3F2B7AC0, 1080 bytes long.
 Data: <,v              > 2C 76 00 00 CD CD CD CD C4 01 00 00 00 00 00 00 
Object dump complete.
08:34:15 (57020): wrapper (7.9.26016): starting
08:34:15 (57020): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x000001CAE1556540, 8 bytes long.
 Data: <        > 00 00 E9 E2 CA 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001CAE1556AC0, 1080 bytes long.
 Data: <|               > 7C EF 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
08:48:48 (57868): wrapper (7.9.26016): starting
08:48:48 (57868): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x0000015136F25C30, 8 bytes long.
 Data: <   6Q   > 00 00 EB 36 51 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000015136F26840, 1080 bytes long.
 Data: <L               > 4C B7 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
09:03:34 (59496): wrapper (7.9.26016): starting
09:03:34 (59496): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
12:26:34 (59496): C:/Windows/system32/cmd.exe exited; CPU time 12003.250000
12:26:34 (59496): 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: 219323542 bytes.
Dumping objects ->
{1545} normal block at 0x0000012FE3FE4F30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1534} normal block at 0x0000012FE3FE49F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1523} normal block at 0x0000012FE3FE4980, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1512} normal block at 0x0000012FE3FE4D70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1501} normal block at 0x0000012FE3FE4E50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1470} normal block at 0x0000012FE3FCF450, 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) : {1457} normal block at 0x0000012FE3FE6310, 8 bytes long.
 Data: <    /   > 00 00 F7 E3 2F 01 00 00 
{305} normal block at 0x0000012FE3FE5B90, 8 bytes long.
 Data: < j  /   > C0 6A FE E3 2F 01 00 00 
{296} normal block at 0x0000012FE3FD1FD0, 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 0x0000012FE3FE6450, 16 bytes long.
 Data: < i  /           > C8 69 FE E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000012FE3FE57D0, 16 bytes long.
 Data: < i  /           > A0 69 FE E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000012FE3FE0000, 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 0x0000012FE3FE5A00, 16 bytes long.
 Data: <xi  /           > 78 69 FE E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000012FE3FE5AF0, 16 bytes long.
 Data: <Pi  /           > 50 69 FE E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012FE3FE5F50, 16 bytes long.
 Data: <(i  /           > 28 69 FE E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012FE3FE6270, 16 bytes long.
 Data: < i  /           > 00 69 FE E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000012FE3FE4910, 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 0x0000012FE3FE5870, 16 bytes long.
 Data: < +  /           > 08 2B FD E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000012FE3FE0300, 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 0x0000012FE3FE5E10, 16 bytes long.
 Data: < *  /           > E0 2A FD E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012FE3FE5730, 16 bytes long.
 Data: < *  /           > B8 2A FD E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012FE3FE6220, 16 bytes long.
 Data: < *  /           > 90 2A FD E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012FE3FE5C30, 16 bytes long.
 Data: <h*  /           > 68 2A FD E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012FE3FE5C80, 16 bytes long.
 Data: <@*  /           > 40 2A FD E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012FE3FE6540, 16 bytes long.
 Data: < *  /           > 18 2A FD E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012FE3FDF700, 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 0x0000012FE3FE6130, 16 bytes long.
 Data: < )  /           > F0 29 FD E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000012FE3FD29F0, 320 bytes long.
 Data: <0a  /       /   > 30 61 FE E3 2F 01 00 00 00 F7 FD E3 2F 01 00 00 
{275} normal block at 0x0000012FE3FE6090, 16 bytes long.
 Data: < h  /           > E0 68 FE E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000012FE3FE5D20, 16 bytes long.
 Data: < h  /           > B8 68 FE E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012FE3FDFFA0, 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 0x0000012FE3FE5820, 16 bytes long.
 Data: < h  /           > 90 68 FE E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000012FE3FDFCA0, 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 0x0000012FE3FE6590, 16 bytes long.
 Data: < g  /           > D8 67 FE E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012FE3FE5F00, 16 bytes long.
 Data: < g  /           > B0 67 FE E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012FE3FE5BE0, 16 bytes long.
 Data: < g  /           > 88 67 FE E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012FE3FE6180, 16 bytes long.
 Data: <`g  /           > 60 67 FE E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012FE3FE5B40, 16 bytes long.
 Data: <8g  /           > 38 67 FE E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012FE3FE6400, 16 bytes long.
 Data: < g  /           > 10 67 FE E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000012FE3FE62C0, 16 bytes long.
 Data: < J  /           > D0 4A FE E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012FE3FE4AD0, 40 bytes long.
 Data: < b  /   P   /   > C0 62 FE E3 2F 01 00 00 50 F4 FC E3 2F 01 00 00 
{261} normal block at 0x0000012FE3FE5AA0, 16 bytes long.
 Data: < f  /           > F0 66 FE E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000012FE3FE5EB0, 16 bytes long.
 Data: < f  /           > C8 66 FE E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012FE3FDFE20, 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 0x0000012FE3FE56E0, 16 bytes long.
 Data: < f  /           > A0 66 FE E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000012FE3FE66A0, 992 bytes long.
 Data: < V  /       /   > E0 56 FE E3 2F 01 00 00 20 FE FD E3 2F 01 00 00 
{93} normal block at 0x0000012FE3FDF5E0, 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 0x0000012FE3FDDAE0, 16 bytes long.
 Data: < H  /           > A0 48 FE E3 2F 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000012FE3FE48A0, 40 bytes long.
 Data: <    /       /   > E0 DA FD E3 2F 01 00 00 E0 F5 FD E3 2F 01 00 00 
{70} normal block at 0x0000012FE3FDD310, 16 bytes long.
 Data: <  s             > 80 EA 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000012FE3FDD220, 16 bytes long.
 Data: <@ s             > 40 E9 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012FE3FDD450, 16 bytes long.
 Data: < Wp             > F8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012FE3FDDFE0, 16 bytes long.
 Data: < Wp             > D8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012FE3FDD270, 16 bytes long.
 Data: <P p             > 50 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012FE3FDD1D0, 16 bytes long.
 Data: <0 p             > 30 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012FE3FDD400, 16 bytes long.
 Data: <  p             > E0 02 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012FE3FDDF40, 16 bytes long.
 Data: <  p             > 10 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012FE3FDD860, 16 bytes long.
 Data: <p p             > 70 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000012FE3FDDEF0, 16 bytes long.
 Data: <  n             > 18 C0 6E 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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