Task 38609033

Name	hif2a_A20_A09_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND8695_0
Workunit	31562181
Created	14 Apr 2026, 20:28:21 UTC
Sent	14 Apr 2026, 20:28:27 UTC
Report deadline	19 Apr 2026, 20:28:27 UTC
Received	15 Apr 2026, 0:56:22 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	651945
Run time	3 hours 43 min 28 sec
CPU time	3 hours 36 min 11 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	16,350.95 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	423.36 MB
Peak swap size	7.98 GB
Peak disk usage	2.89 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:32:26 (24420): wrapper (7.9.26016): starting
16:32:26 (24420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
16:32:27 (24420): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:32:27 (24420): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835168} normal block at 0x000001FB39EDD350, 8 bytes long.
 Data: <  0:    > 00 00 30 3A FB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001FB39ECD720, 1080 bytes long.
 Data: <(               > 28 89 00 00 CD CD CD CD EC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001FB39ED09D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:03:19 (15656): wrapper (7.9.26016): starting
19:03:19 (15656): 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\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
20:55:52 (15656): C:/Windows/system32/cmd.exe exited; CPU time 6500.171875
20:55:52 (15656): 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: 127998581 bytes.
Dumping objects ->
{1602} normal block at 0x00000291A00A4A60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1591} normal block at 0x00000291A00A4BB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1580} normal block at 0x00000291A00A4830, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1569} normal block at 0x00000291A00A46E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1558} normal block at 0x00000291A00A4B40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1527} normal block at 0x00000291A008C690, 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) : {1514} normal block at 0x00000291A00A5580, 8 bytes long.
 Data: <  [     > 00 00 5B A0 91 02 00 00 
{305} normal block at 0x00000291A00A5800, 8 bytes long.
 Data: < e      > F0 65 0A A0 91 02 00 00 
{296} normal block at 0x00000291A008E890, 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 0x00000291A00A5760, 16 bytes long.
 Data: < d              > F8 64 0A A0 91 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000291A00A5DF0, 16 bytes long.
 Data: < d              > D0 64 0A A0 91 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000291A00A0EC0, 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 0x00000291A00A5F80, 16 bytes long.
 Data: < d              > A8 64 0A A0 91 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000291A00A5210, 16 bytes long.
 Data: < d              > 80 64 0A A0 91 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000291A00A5D00, 16 bytes long.
 Data: <Xd              > 58 64 0A A0 91 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000291A00A5C10, 16 bytes long.
 Data: <0d              > 30 64 0A A0 91 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000291A00A48A0, 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 0x00000291A00A5C60, 16 bytes long.
 Data: <                > B8 B4 08 A0 91 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000291A00A11C0, 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 0x00000291A00A5DA0, 16 bytes long.
 Data: <                > 90 B4 08 A0 91 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000291A00A5990, 16 bytes long.
 Data: <h               > 68 B4 08 A0 91 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000291A00A5620, 16 bytes long.
 Data: <@               > 40 B4 08 A0 91 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000291A00A5D50, 16 bytes long.
 Data: <                > 18 B4 08 A0 91 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000291A00A5B20, 16 bytes long.
 Data: <                > F0 B3 08 A0 91 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000291A00A53F0, 16 bytes long.
 Data: <                > C8 B3 08 A0 91 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000291A00A10A0, 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 0x00000291A00A5BC0, 16 bytes long.
 Data: <                > A0 B3 08 A0 91 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000291A008B3A0, 320 bytes long.
 Data: < [              > C0 5B 0A A0 91 02 00 00 A0 10 0A A0 91 02 00 00 
{275} normal block at 0x00000291A00A53A0, 16 bytes long.
 Data: < d              > 10 64 0A A0 91 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000291A00A6110, 16 bytes long.
 Data: < c              > E8 63 0A A0 91 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000291A00A1160, 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 0x00000291A00A5710, 16 bytes long.
 Data: < c              > C0 63 0A A0 91 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000291A00A1520, 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 0x00000291A00A55D0, 16 bytes long.
 Data: < c              > 08 63 0A A0 91 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000291A00A58A0, 16 bytes long.
 Data: < b              > E0 62 0A A0 91 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000291A00A5A30, 16 bytes long.
 Data: < b              > B8 62 0A A0 91 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000291A00A5A80, 16 bytes long.
 Data: < b              > 90 62 0A A0 91 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000291A00A58F0, 16 bytes long.
 Data: <hb              > 68 62 0A A0 91 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000291A00A6070, 16 bytes long.
 Data: <@b              > 40 62 0A A0 91 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000291A00A5670, 16 bytes long.
 Data: < I              > F0 49 0A A0 91 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000291A00A49F0, 40 bytes long.
 Data: <pV              > 70 56 0A A0 91 02 00 00 90 C6 08 A0 91 02 00 00 
{261} normal block at 0x00000291A00A5B70, 16 bytes long.
 Data: < b              > 20 62 0A A0 91 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000291A00A6160, 16 bytes long.
 Data: < a              > F8 61 0A A0 91 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000291A00A12E0, 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 0x00000291A00A5490, 16 bytes long.
 Data: < a              > D0 61 0A A0 91 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000291A00A61D0, 992 bytes long.
 Data: < T              > 90 54 0A A0 91 02 00 00 E0 12 0A A0 91 02 00 00 
{93} normal block at 0x00000291A00A0DA0, 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 0x00000291A009D700, 16 bytes long.
 Data: < F              > 00 46 0A A0 91 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000291A00A4600, 40 bytes long.
 Data: <                > 00 D7 09 A0 91 02 00 00 A0 0D 0A A0 91 02 00 00 
{70} normal block at 0x00000291A009CE90, 16 bytes long.
 Data: <                > 80 EA FE B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000291A009D2F0, 16 bytes long.
 Data: <@               > 40 E9 FE B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000291A009DC00, 16 bytes long.
 Data: < W              > F8 57 FB B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000291A009D4D0, 16 bytes long.
 Data: < W              > D8 57 FB B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000291A009DB60, 16 bytes long.
 Data: <P               > 50 04 FB B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000291A009CF80, 16 bytes long.
 Data: <0               > 30 04 FB B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000291A009D520, 16 bytes long.
 Data: <                > E0 02 FB B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000291A009DB10, 16 bytes long.
 Data: <                > 10 04 FB B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000291A009D200, 16 bytes long.
 Data: <p               > 70 04 FB B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000291A009DA20, 16 bytes long.
 Data: <                > 18 C0 F9 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>