Task 38638553

Name	BACE_A24_A25_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND2863_0
Workunit	31586329
Created	30 Apr 2026, 7:36:17 UTC
Sent	30 Apr 2026, 7:36:20 UTC
Report deadline	5 May 2026, 7:36:20 UTC
Received	1 May 2026, 18:16:30 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	617107
Run time	16 hours 54 min 15 sec
CPU time	12 hours 4 min 14 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	12,352.66 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	693.86 MB
Peak swap size	8.31 GB
Peak disk usage	3.75 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:12:27 (77508): wrapper (7.9.26016): starting
11:12:27 (77508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A25_0.pdb
QB_A24_A25_0.xml
QB_A24_A25.inpcrd
QB_A24_A25_input.yaml
QB_A24_A25.pdb
QB_A24_A25.prmtop
QB_A24_A25_sys.xml
run.bat
run.sh
11:12:29 (77508): Library/usr/bin/tar.exe exited; CPU time 0.031250
11:12:29 (77508): 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\15\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\15\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) : {3835399} normal block at 0x000001F30030DEE0, 8 bytes long.
 Data: <        > 00 00 7F 00 F3 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001F3021446D0, 1080 bytes long.
 Data: <L)              > 4C 29 01 00 CD CD CD CD 90 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F3003009B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:36:12 (77196): wrapper (7.9.26016): starting
21:36:12 (77196): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1745} normal block at 0x00000177C6A155B0, 8 bytes long.
 Data: <    w   > 00 00 97 C6 77 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000177C6A16760, 1080 bytes long.
 Data: <                > DC E8 00 00 CD CD CD CD B4 01 00 00 00 00 00 00 
Object dump complete.
05:00:01 (82148): wrapper (7.9.26016): starting
05:00:01 (82148): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
14:15:49 (82148): C:/Windows/system32/cmd.exe exited; CPU time 23808.281250
14:15:49 (82148): 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: 607731053 bytes.
Dumping objects ->
{1833} normal block at 0x000001EF6BFA4850, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1822} normal block at 0x000001EF6BFA4D20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1811} normal block at 0x000001EF6BFA4770, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1800} normal block at 0x000001EF6BFA4E00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1789} normal block at 0x000001EF6BFA4CB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1758} normal block at 0x000001EF6BF8F2A0, 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) : {1745} normal block at 0x000001EF6BFA5D30, 8 bytes long.
 Data: <  8l    > 00 00 38 6C EF 01 00 00 
{305} normal block at 0x000001EF6BFA5470, 8 bytes long.
 Data: <`g k    > 60 67 FA 6B EF 01 00 00 
{296} normal block at 0x000001EF6BF91D90, 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 0x000001EF6BFA5B50, 16 bytes long.
 Data: <hf k            > 68 66 FA 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EF6BFA5510, 16 bytes long.
 Data: <@f k            > 40 66 FA 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EF6BFA1210, 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 0x000001EF6BFA5C90, 16 bytes long.
 Data: < f k            > 18 66 FA 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EF6BFA56F0, 16 bytes long.
 Data: < e k            > F0 65 FA 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EF6BFA53D0, 16 bytes long.
 Data: < e k            > C8 65 FA 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EF6BFA62D0, 16 bytes long.
 Data: < e k            > A0 65 FA 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EF6BFA4E70, 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 0x000001EF6BFA6000, 16 bytes long.
 Data: <X) k            > 58 29 F9 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EF6BFA0F10, 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 0x000001EF6BFA5E70, 16 bytes long.
 Data: <0) k            > 30 29 F9 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EF6BFA5970, 16 bytes long.
 Data: < ) k            > 08 29 F9 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EF6BFA5F60, 16 bytes long.
 Data: < ( k            > E0 28 F9 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EF6BFA57E0, 16 bytes long.
 Data: < ( k            > B8 28 F9 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EF6BFA5C40, 16 bytes long.
 Data: < ( k            > 90 28 F9 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EF6BFA6190, 16 bytes long.
 Data: <h( k            > 68 28 F9 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EF6BFA0850, 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 0x000001EF6BFA5600, 16 bytes long.
 Data: <@( k            > 40 28 F9 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EF6BF92840, 320 bytes long.
 Data: < V k    P  k    > 00 56 FA 6B EF 01 00 00 50 08 FA 6B EF 01 00 00 
{275} normal block at 0x000001EF6BFA6140, 16 bytes long.
 Data: < e k            > 80 65 FA 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EF6BFA5A10, 16 bytes long.
 Data: <Xe k            > 58 65 FA 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EF6BFA0E50, 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 0x000001EF6BFA5BA0, 16 bytes long.
 Data: <0e k            > 30 65 FA 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EF6BFA1270, 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 0x000001EF6BFA54C0, 16 bytes long.
 Data: <xd k            > 78 64 FA 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EF6BFA5FB0, 16 bytes long.
 Data: <Pd k            > 50 64 FA 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EF6BFA5CE0, 16 bytes long.
 Data: <(d k            > 28 64 FA 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EF6BFA5A60, 16 bytes long.
 Data: < d k            > 00 64 FA 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EF6BFA6050, 16 bytes long.
 Data: < c k            > D8 63 FA 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EF6BFA5880, 16 bytes long.
 Data: < c k            > B0 63 FA 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EF6BFA55B0, 16 bytes long.
 Data: < M k            > 90 4D FA 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EF6BFA4D90, 40 bytes long.
 Data: < U k       k    > B0 55 FA 6B EF 01 00 00 A0 F2 F8 6B EF 01 00 00 
{261} normal block at 0x000001EF6BFA5BF0, 16 bytes long.
 Data: < c k            > 90 63 FA 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EF6BFA60F0, 16 bytes long.
 Data: <hc k            > 68 63 FA 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EF6BFA12D0, 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 0x000001EF6BFA5F10, 16 bytes long.
 Data: <@c k            > 40 63 FA 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EF6BFA6340, 992 bytes long.
 Data: < _ k       k    > 10 5F FA 6B EF 01 00 00 D0 12 FA 6B EF 01 00 00 
{93} normal block at 0x000001EF6BFA0F70, 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 0x000001EF6BF9CF90, 16 bytes long.
 Data: < G k            > E0 47 FA 6B EF 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001EF6BFA47E0, 40 bytes long.
 Data: <   k    p  k    > 90 CF F9 6B EF 01 00 00 70 0F FA 6B EF 01 00 00 
{70} normal block at 0x000001EF6BF9DBC0, 16 bytes long.
 Data: <                > 80 EA A3 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EF6BF9D6C0, 16 bytes long.
 Data: <@               > 40 E9 A3 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EF6BF9DAD0, 16 bytes long.
 Data: < W              > F8 57 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EF6BF9D620, 16 bytes long.
 Data: < W              > D8 57 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EF6BF9DDF0, 16 bytes long.
 Data: <P               > 50 04 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EF6BF9D2B0, 16 bytes long.
 Data: <0               > 30 04 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EF6BF9DA80, 16 bytes long.
 Data: <                > E0 02 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EF6BF9DE90, 16 bytes long.
 Data: <                > 10 04 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EF6BF9D760, 16 bytes long.
 Data: <p               > 70 04 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EF6BF9D440, 16 bytes long.
 Data: <                > 18 C0 9E 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>