Task 38621938

Name	hif2a_A02_A08_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND0639_0
Workunit	31572772
Created	20 Apr 2026, 12:23:19 UTC
Sent	20 Apr 2026, 12:23:23 UTC
Report deadline	25 Apr 2026, 12:23:23 UTC
Received	20 Apr 2026, 16:04:29 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	651254
Run time	2 hours 36 min 38 sec
CPU time	2 hours 30 min 35 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	16,206.08 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	435.88 MB
Peak swap size	8.00 GB
Peak disk usage	2.90 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:25:20 (42204): wrapper (7.9.26016): starting
08:25:20 (42204): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
08:25:21 (42204): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:25:21 (42204): 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 'F:\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 'F:\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835109} normal block at 0x000001E20D14D010, 8 bytes long.
 Data: <  B     > 00 00 42 0D E2 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001E20FB5E620, 1080 bytes long.
 Data: <8Y              > 38 59 00 00 CD CD CD CD 84 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E20D142B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:54:59 (25892): wrapper (7.9.26016): starting
08:54:59 (25892): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x000001DD69D37890, 8 bytes long.
 Data: <   j    > 00 00 09 6A DD 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001DD69D366F0, 1080 bytes long.
 Data: < f              > 00 66 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
09:09:24 (55624): wrapper (7.9.26016): starting
09:09:24 (55624): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x0000018F13037340, 8 bytes long.
 Data: <  s     > 00 00 73 13 8F 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000018F130366F0, 1080 bytes long.
 Data: <        \       > E4 DD 00 00 CD CD CD CD 5C 00 00 00 00 00 00 00 
Object dump complete.
09:26:42 (60196): wrapper (7.9.26016): starting
09:26:42 (60196): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
12:03:19 (60196): C:/Windows/system32/cmd.exe exited; CPU time 9035.484375
12:03:19 (60196): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 215855194 bytes.
Dumping objects ->
{1543} normal block at 0x0000018AB7B78490, 48 bytes long.
 Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 
{1532} normal block at 0x0000018AB7B73860, 32 bytes long.
 Data: <HOME=F:\BOINC\sl> 48 4F 4D 45 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 
{1521} normal block at 0x0000018AB7B73440, 32 bytes long.
 Data: <TMP=F:\BOINC\slo> 54 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{1510} normal block at 0x0000018AB7B739E0, 32 bytes long.
 Data: <TEMP=F:\BOINC\sl> 54 45 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 
{1499} normal block at 0x0000018AB7B73380, 32 bytes long.
 Data: <TMPDIR=F:\BOINC\> 54 4D 50 44 49 52 3D 46 3A 5C 42 4F 49 4E 43 5C 
{1468} normal block at 0x0000018AB7B786C0, 48 bytes long.
 Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {1455} normal block at 0x0000018AB7B77520, 8 bytes long.
 Data: <        > 00 00 F0 B7 8A 01 00 00 
{305} normal block at 0x0000018AB7B770C0, 8 bytes long.
 Data: < f      > F0 66 B7 B7 8A 01 00 00 
{296} normal block at 0x0000018AB7B64400, 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 0x0000018AB7B77160, 16 bytes long.
 Data: <8               > 38 80 B7 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018AB7B774D0, 16 bytes long.
 Data: <                > 10 80 B7 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018AB7B73800, 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 0x0000018AB7B773E0, 16 bytes long.
 Data: <                > E8 7F B7 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018AB7B775C0, 16 bytes long.
 Data: <                > C0 7F B7 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018AB7B76E90, 16 bytes long.
 Data: <                > 98 7F B7 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018AB7B77BB0, 16 bytes long.
 Data: <p               > 70 7F B7 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018AB7B78420, 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 0x0000018AB7B77B10, 16 bytes long.
 Data: <                > C8 FE B5 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018AB7B73320, 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 0x0000018AB7B77390, 16 bytes long.
 Data: <                > A0 FE B5 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018AB7B77A70, 16 bytes long.
 Data: <x               > 78 FE B5 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018AB7B77890, 16 bytes long.
 Data: <P               > 50 FE B5 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018AB7B76EE0, 16 bytes long.
 Data: <(               > 28 FE B5 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018AB7B76F30, 16 bytes long.
 Data: <                > 00 FE B5 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018AB7B77A20, 16 bytes long.
 Data: <                > D8 FD B5 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018AB7B73260, 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 0x0000018AB7B779D0, 16 bytes long.
 Data: <                > B0 FD B5 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018AB7B5FDB0, 320 bytes long.
 Data: < y      `2      > D0 79 B7 B7 8A 01 00 00 60 32 B7 B7 8A 01 00 00 
{275} normal block at 0x0000018AB7B77340, 16 bytes long.
 Data: <P               > 50 7F B7 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018AB7B77980, 16 bytes long.
 Data: <(               > 28 7F B7 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018AB7B73CE0, 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 0x0000018AB7B777A0, 16 bytes long.
 Data: <                > 00 7F B7 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018AB7B73920, 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 0x0000018AB7B77750, 16 bytes long.
 Data: <H~              > 48 7E B7 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018AB7B77930, 16 bytes long.
 Data: < ~              > 20 7E B7 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018AB7B77480, 16 bytes long.
 Data: < }              > F8 7D B7 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018AB7B771B0, 16 bytes long.
 Data: < }              > D0 7D B7 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018AB7B772F0, 16 bytes long.
 Data: < }              > A8 7D B7 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018AB7B77070, 16 bytes long.
 Data: < }              > 80 7D B7 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018AB7B76E40, 16 bytes long.
 Data: <                > F0 08 B6 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018AB7B608F0, 40 bytes long.
 Data: <@n              > 40 6E B7 B7 8A 01 00 00 C0 86 B7 B7 8A 01 00 00 
{261} normal block at 0x0000018AB7B77200, 16 bytes long.
 Data: <`}              > 60 7D B7 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018AB7B77570, 16 bytes long.
 Data: <8}              > 38 7D B7 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018AB7B732C0, 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 0x0000018AB7B77430, 16 bytes long.
 Data: < }              > 10 7D B7 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018AB7B77D10, 992 bytes long.
 Data: <0t       2      > 30 74 B7 B7 8A 01 00 00 C0 32 B7 B7 8A 01 00 00 
{93} normal block at 0x0000018AB7B73E00, 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 0x0000018AB7B6C750, 16 bytes long.
 Data: < 0              > 10 30 B7 B7 8A 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000018AB7B73010, 40 bytes long.
 Data: <P        >      > 50 C7 B6 B7 8A 01 00 00 00 3E B7 B7 8A 01 00 00 
{70} normal block at 0x0000018AB7B6CF70, 16 bytes long.
 Data: <  L             > 80 EA 4C 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018AB7B6C520, 16 bytes long.
 Data: <@ L             > 40 E9 4C 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018AB7B6C4D0, 16 bytes long.
 Data: < WI             > F8 57 49 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018AB7B6CF20, 16 bytes long.
 Data: < WI             > D8 57 49 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018AB7B6CED0, 16 bytes long.
 Data: <P I             > 50 04 49 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018AB7B6CA20, 16 bytes long.
 Data: <0 I             > 30 04 49 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018AB7B6C430, 16 bytes long.
 Data: <  I             > E0 02 49 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018AB7B6CFC0, 16 bytes long.
 Data: <  I             > 10 04 49 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018AB7B6D150, 16 bytes long.
 Data: <p I             > 70 04 49 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018AB7B6D100, 16 bytes long.
 Data: <  G             > 18 C0 47 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>