Task 38619310

Name	p38_2_A16_A02_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND4006_0
Workunit	31570688
Created	18 Apr 2026, 20:45:17 UTC
Sent	18 Apr 2026, 20:45:23 UTC
Report deadline	23 Apr 2026, 20:45:23 UTC
Received	20 Apr 2026, 10:17:41 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	638259
Run time	13 hours 49 min 28 sec
CPU time	11 hours 9 min 43 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	22,070.60 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	606.65 MB
Peak swap size	3.86 GB
Peak disk usage	4.06 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:47:16 (9280): wrapper (7.9.26016): starting
15:47:16 (9280): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A02_0.pdb
QB_A16_A02_0.xml
QB_A16_A02.inpcrd
QB_A16_A02_input.yaml
QB_A16_A02.pdb
QB_A16_A02.prmtop
QB_A16_A02_sys.xml
run.bat
run.sh
15:47:18 (9280): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:47:18 (9280): 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\9\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\9\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) : {3835184} normal block at 0x000001CD8E23D570, 8 bytes long.
 Data: <        > 00 00 20 8E CD 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001CD8E22D690, 1080 bytes long.
 Data: < H              > B0 48 00 00 CD CD CD CD 10 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001CD8E2315C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:29:26 (16212): wrapper (7.9.26016): starting
18:29:26 (16212): 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\9\tmp already exists.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1532} normal block at 0x000002A35E5061C0, 8 bytes long.
 Data: <  M^    > 00 00 4D 5E A3 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000002A35E5066A0, 1080 bytes long.
 Data: < 1              > 90 31 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
18:31:36 (20752): wrapper (7.9.26016): starting
18:31:36 (20752): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1532} normal block at 0x0000029CBF145450, 8 bytes long.
 Data: <  Z     > 00 00 5A BF 9C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000029CBF1466A0, 1080 bytes long.
 Data: < P              > 1C 50 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
18:38:34 (19304): wrapper (7.9.26016): starting
18:38:34 (19304): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1532} normal block at 0x000001DE2D508A50, 8 bytes long.
 Data: <   .    > 00 00 EF 2E DE 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001DE2D509D40, 1080 bytes long.
 Data: <X6              > 58 36 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
18:47:04 (10708): wrapper (7.9.26016): starting
18:47:04 (10708): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1532} normal block at 0x000001D850AA5A40, 8 bytes long.
 Data: <   P    > 00 00 E6 50 D8 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001D850AA64C0, 1080 bytes long.
 Data: <                > A8 08 00 00 CD CD CD CD C8 01 00 00 00 00 00 00 
Object dump complete.
18:54:08 (6512): wrapper (7.9.26016): starting
18:54:08 (6512): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1532} normal block at 0x000001F26DE66170, 8 bytes long.
 Data: <   m    > 00 00 E2 6D F2 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001F26DE666A0, 1080 bytes long.
 Data: < ?              > E0 3F 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 
Object dump complete.
19:00:23 (10816): wrapper (7.9.26016): starting
19:00:23 (10816): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1532} normal block at 0x00000274DB216030, 8 bytes long.
 Data: <  ^ t   > 00 00 5E DB 74 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x00000274DB2166A0, 1080 bytes long.
 Data: <\               > 5C 16 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
19:04:26 (10956): wrapper (7.9.26016): starting
19:04:26 (10956): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1532} normal block at 0x0000020A9D866030, 8 bytes long.
 Data: <  .     > 00 00 2E 9F 0A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000020A9D8666A0, 1080 bytes long.
 Data: <                > 18 07 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
19:08:07 (16496): wrapper (7.9.26016): starting
19:08:07 (16496): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1532} normal block at 0x00000196A11A6170, 8 bytes long.
 Data: <  _     > 00 00 5F A1 96 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x00000196A11A66A0, 1080 bytes long.
 Data: <xI              > 78 49 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
20:04:19 (8664): wrapper (7.9.26016): starting
20:04:19 (8664): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1532} normal block at 0x000001FDE94859A0, 8 bytes long.
 Data: <        > 00 00 89 E9 FD 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001FDE94866A0, 1080 bytes long.
 Data: < )              > C0 29 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
20:04:50 (7960): wrapper (7.9.26016): starting
20:04:50 (7960): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
09:52:24 (7960): C:/Windows/system32/cmd.exe exited; CPU time 40181.640625
09:52:24 (7960): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 756745676 bytes.
Dumping objects ->
{1622} normal block at 0x0000023D98C64850, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1611} normal block at 0x0000023D98C647E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1600} normal block at 0x0000023D98C64B60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1589} normal block at 0x0000023D98C64D20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1578} normal block at 0x0000023D98C64E70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1547} normal block at 0x0000023D98C4E420, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1536} normal block at 0x0000023D98C61F30, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {1532} normal block at 0x0000023D98C66C60, 8 bytes long.
 Data: <    =   > 00 00 0F 99 3D 02 00 00 
{911} normal block at 0x0000023D98C4D620, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{303} normal block at 0x0000023D98C660D0, 8 bytes long.
 Data: < t  =   > 10 74 C6 98 3D 02 00 00 
{294} normal block at 0x0000023D98C57E60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000023D98C66B20, 16 bytes long.
 Data: < s  =           > 18 73 C6 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023D98C66080, 16 bytes long.
 Data: < r  =           > F0 72 C6 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023D98C604D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000023D98C668F0, 16 bytes long.
 Data: < r  =           > C8 72 C6 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023D98C66030, 16 bytes long.
 Data: < r  =           > A0 72 C6 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023D98C663A0, 16 bytes long.
 Data: <xr  =           > 78 72 C6 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023D98C66710, 16 bytes long.
 Data: <Pr  =           > 50 72 C6 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023D98C64EE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000023D98C66A30, 16 bytes long.
 Data: <    =           > D8 FB C5 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023D98C606B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000023D98C66AD0, 16 bytes long.
 Data: <    =           > B0 FB C5 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023D98C66260, 16 bytes long.
 Data: <    =           > 88 FB C5 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023D98C66D00, 16 bytes long.
 Data: <`   =           > 60 FB C5 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023D98C661C0, 16 bytes long.
 Data: <8   =           > 38 FB C5 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023D98C66850, 16 bytes long.
 Data: <    =           > 10 FB C5 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023D98C66F30, 16 bytes long.
 Data: <    =           > E8 FA C5 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023D98C60650, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000023D98C66350, 16 bytes long.
 Data: <    =           > C0 FA C5 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023D98C5FAC0, 320 bytes long.
 Data: <Pc  =   P   =   > 50 63 C6 98 3D 02 00 00 50 06 C6 98 3D 02 00 00 
{273} normal block at 0x0000023D98C66940, 16 bytes long.
 Data: <0r  =           > 30 72 C6 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023D98C66170, 16 bytes long.
 Data: < r  =           > 08 72 C6 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023D98C60B90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000023D98C66F80, 16 bytes long.
 Data: < q  =           > E0 71 C6 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023D98C605F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000023D98C66300, 16 bytes long.
 Data: <(q  =           > 28 71 C6 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023D98C669E0, 16 bytes long.
 Data: < q  =           > 00 71 C6 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023D98C66DF0, 16 bytes long.
 Data: < p  =           > D8 70 C6 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023D98C66210, 16 bytes long.
 Data: < p  =           > B0 70 C6 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023D98C664E0, 16 bytes long.
 Data: < p  =           > 88 70 C6 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023D98C66EE0, 16 bytes long.
 Data: <`p  =           > 60 70 C6 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023D98C66580, 16 bytes long.
 Data: < L  =           > B0 4C C6 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023D98C64CB0, 40 bytes long.
 Data: < e  =       =   > 80 65 C6 98 3D 02 00 00 20 E4 C4 98 3D 02 00 00 
{259} normal block at 0x0000023D98C66E90, 16 bytes long.
 Data: <@p  =           > 40 70 C6 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023D98C66670, 16 bytes long.
 Data: < p  =           > 18 70 C6 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023D98C60110, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000023D98C667B0, 16 bytes long.
 Data: < o  =           > F0 6F C6 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023D98C66FF0, 992 bytes long.
 Data: < g  =       =   > B0 67 C6 98 3D 02 00 00 10 01 C6 98 3D 02 00 00 
{91} normal block at 0x0000023D98C60590, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000023D98C5C780, 16 bytes long.
 Data: <@L  =           > 40 4C C6 98 3D 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000023D98C64C40, 40 bytes long.
 Data: <    =       =   > 80 C7 C5 98 3D 02 00 00 90 05 C6 98 3D 02 00 00 
{68} normal block at 0x0000023D98C5C8C0, 16 bytes long.
 Data: <                > 80 EA C5 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023D98C5CC30, 16 bytes long.
 Data: <@               > 40 E9 C5 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023D98C5D090, 16 bytes long.
 Data: < W              > F8 57 C2 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023D98C5C5F0, 16 bytes long.
 Data: < W              > D8 57 C2 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023D98C5D360, 16 bytes long.
 Data: <P               > 50 04 C2 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023D98C5D1D0, 16 bytes long.
 Data: <0               > 30 04 C2 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023D98C5CB90, 16 bytes long.
 Data: <                > E0 02 C2 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023D98C5D180, 16 bytes long.
 Data: <                > 10 04 C2 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023D98C5CDC0, 16 bytes long.
 Data: <p               > 70 04 C2 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023D98C5C550, 16 bytes long.
 Data: <                > 18 C0 C0 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>