Task 38643729

Name	BACE_A18_A26_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND6309_0
Workunit	31589843
Created	7 May 2026, 18:14:17 UTC
Sent	7 May 2026, 18:14:29 UTC
Report deadline	12 May 2026, 18:14:29 UTC
Received	7 May 2026, 23:43:14 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	647476
Run time	4 hours 36 min 59 sec
CPU time	4 hours 36 min 22 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	19,187.81 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	702.89 MB
Peak swap size	8.35 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:26:22 (34428): wrapper (7.9.26016): starting
13:26:22 (34428): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A26_0.pdb
QB_A18_A26_0.xml
QB_A18_A26.inpcrd
QB_A18_A26_input.yaml
QB_A18_A26.pdb
QB_A18_A26.prmtop
QB_A18_A26_sys.xml
run.bat
run.sh
13:26:23 (34428): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:26:23 (34428): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835406} normal block at 0x000001A94C68FAB0, 8 bytes long.
 Data: <  dL    > 00 00 64 4C A9 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001A94C76EA30, 1080 bytes long.
 Data: <`       L       > 60 88 00 00 CD CD CD CD 4C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A94C684470, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:29:45 (2676): wrapper (7.9.26016): starting
15:29:45 (2676): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1753} normal block at 0x00000127D1D68700, 8 bytes long.
 Data: <  6 '   > 00 00 36 D2 27 01 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000127D1D68F20, 1080 bytes long.
 Data: < ;              > F0 3B 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
15:29:50 (31084): wrapper (7.9.26016): starting
15:29:50 (31084): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
18:42:50 (31084): C:/Windows/system32/cmd.exe exited; CPU time 11584.140625
18:42:50 (31084): 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: 202850908 bytes.
Dumping objects ->
{1841} normal block at 0x0000020D1CC006A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1830} normal block at 0x0000020D1CC00550, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1819} normal block at 0x0000020D1CC004E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1808} normal block at 0x0000020D1CC00860, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1797} normal block at 0x0000020D1CC00400, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1766} normal block at 0x0000020D1CBEF370, 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) : {1753} normal block at 0x0000020D1CC062E0, 8 bytes long.
 Data: <        > 00 00 10 1D 0D 02 00 00 
{304} normal block at 0x0000020D1CC05D90, 8 bytes long.
 Data: < h      > B0 68 C0 1C 0D 02 00 00 
{295} normal block at 0x0000020D1CBF20A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000020D1CC06290, 16 bytes long.
 Data: < g              > B8 67 C0 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020D1CC059D0, 16 bytes long.
 Data: < g              > 90 67 C0 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020D1CC01700, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000020D1CC05CF0, 16 bytes long.
 Data: <hg              > 68 67 C0 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020D1CC05B60, 16 bytes long.
 Data: <@g              > 40 67 C0 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020D1CC05610, 16 bytes long.
 Data: < g              > 18 67 C0 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020D1CC05520, 16 bytes long.
 Data: < f              > F0 66 C0 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020D1CC00470, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000020D1CC06240, 16 bytes long.
 Data: <                > 08 08 BF 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020D1CC00B60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000020D1CC057F0, 16 bytes long.
 Data: <                > E0 07 BF 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020D1CC054D0, 16 bytes long.
 Data: <                > B8 07 BF 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020D1CC05F20, 16 bytes long.
 Data: <                > 90 07 BF 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020D1CC05C50, 16 bytes long.
 Data: <h               > 68 07 BF 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020D1CC06060, 16 bytes long.
 Data: <@               > 40 07 BF 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020D1CC063D0, 16 bytes long.
 Data: <                > 18 07 BF 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020D1CC013A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000020D1CC061F0, 16 bytes long.
 Data: <                > F0 06 BF 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020D1CBF06F0, 320 bytes long.
 Data: < a              > F0 61 C0 1C 0D 02 00 00 A0 13 C0 1C 0D 02 00 00 
{274} normal block at 0x0000020D1CC05660, 16 bytes long.
 Data: < f              > D0 66 C0 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020D1CC05570, 16 bytes long.
 Data: < f              > A8 66 C0 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020D1CC017C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000020D1CC06380, 16 bytes long.
 Data: < f              > 80 66 C0 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020D1CC00E00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000020D1CC058E0, 16 bytes long.
 Data: < e              > C8 65 C0 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020D1CC05ED0, 16 bytes long.
 Data: < e              > A0 65 C0 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020D1CC05E80, 16 bytes long.
 Data: <xe              > 78 65 C0 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020D1CC05E30, 16 bytes long.
 Data: <Pe              > 50 65 C0 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020D1CC05CA0, 16 bytes long.
 Data: <(e              > 28 65 C0 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020D1CC05DE0, 16 bytes long.
 Data: < e              > 00 65 C0 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020D1CC061A0, 16 bytes long.
 Data: <0               > 30 06 C0 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020D1CC00630, 40 bytes long.
 Data: < a      p       > A0 61 C0 1C 0D 02 00 00 70 F3 BE 1C 0D 02 00 00 
{260} normal block at 0x0000020D1CC05890, 16 bytes long.
 Data: < d              > E0 64 C0 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020D1CC060B0, 16 bytes long.
 Data: < d              > B8 64 C0 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020D1CC01160, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000020D1CC06420, 16 bytes long.
 Data: < d              > 90 64 C0 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020D1CC06490, 992 bytes long.
 Data: < d      `       > 20 64 C0 1C 0D 02 00 00 60 11 C0 1C 0D 02 00 00 
{92} normal block at 0x0000020D1CC01220, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000020D1CBFDCF0, 16 bytes long.
 Data: <                > A0 ED BE 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020D1CBEEDA0, 40 bytes long.
 Data: <                > F0 DC BF 1C 0D 02 00 00 20 12 C0 1C 0D 02 00 00 
{69} normal block at 0x0000020D1CBFDB60, 16 bytes long.
 Data: <  B             > 80 EA 42 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020D1CBFD2F0, 16 bytes long.
 Data: <@ B             > 40 E9 42 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020D1CBFDED0, 16 bytes long.
 Data: < W?             > F8 57 3F D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020D1CBFD110, 16 bytes long.
 Data: < W?             > D8 57 3F D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020D1CBFD9D0, 16 bytes long.
 Data: <P ?             > 50 04 3F D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020D1CBFDCA0, 16 bytes long.
 Data: <0 ?             > 30 04 3F D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020D1CBFD200, 16 bytes long.
 Data: <  ?             > E0 02 3F D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020D1CBFDBB0, 16 bytes long.
 Data: <  ?             > 10 04 3F D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020D1CBFD750, 16 bytes long.
 Data: <p ?             > 70 04 3F D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020D1CBFDE30, 16 bytes long.
 Data: <  =             > 18 C0 3D D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>