Task 38615479

Name	p38_2_A23_A08_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND5594_0
Workunit	31567779
Created	17 Apr 2026, 16:50:39 UTC
Sent	17 Apr 2026, 17:16:04 UTC
Report deadline	22 Apr 2026, 17:16:04 UTC
Received	18 Apr 2026, 20:16:06 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	636749
Run time	9 hours 39 min 58 sec
CPU time	9 hours 7 min 25 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	37,947.13 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	663.02 MB
Peak swap size	13.04 GB
Peak disk usage	3.86 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:17:53 (91932): wrapper (7.9.26016): starting
13:17:53 (91932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A08_0.pdb
QB_A23_A08_0.xml
QB_A23_A08.inpcrd
QB_A23_A08_input.yaml
QB_A23_A08.pdb
QB_A23_A08.prmtop
QB_A23_A08_sys.xml
run.bat
run.sh
13:18:02 (91932): Library/usr/bin/tar.exe exited; CPU time 0.078125
13:18:02 (91932): 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\33\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\33\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) : {3835137} normal block at 0x00000295AF90D1C0, 8 bytes long.
 Data: <        > 00 00 8C AF 95 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x00000295AF8FD620, 1080 bytes long.
 Data: <                > A0 F4 02 00 CD CD CD CD F8 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000295AF900860, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:51:18 (95796): wrapper (7.9.26016): starting
14:51:18 (95796): 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\33\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1485} normal block at 0x000001C1C8F05FB0, 8 bytes long.
 Data: <        > 00 00 9A CA C1 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001C1C8F06870, 1080 bytes long.
 Data: < j              > 84 6A 02 00 CD CD CD CD B0 00 00 00 00 00 00 00 
Object dump complete.
21:03:01 (53404): wrapper (7.9.26016): starting
21:03:01 (53404): 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\33\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1485} normal block at 0x000001E101CB5E90, 8 bytes long.
 Data: <        > 00 00 0B 02 E1 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001E101CB66E0, 1080 bytes long.
 Data: < 6              > FC 36 01 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
04:23:19 (46760): wrapper (7.9.26016): starting
04:23:19 (46760): 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\33\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1485} normal block at 0x0000029B2BFC5C40, 8 bytes long.
 Data: <  M,    > 00 00 4D 2C 9B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000029B2BFC66C0, 1080 bytes long.
 Data: < ;              > E8 3B 02 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
08:55:19 (162656): wrapper (7.9.26016): starting
08:55:19 (162656): 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\33\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1485} normal block at 0x00000299F5846030, 8 bytes long.
 Data: <  }     > 00 00 7D F5 99 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x00000299F5846650, 1080 bytes long.
 Data: <                > F0 C8 01 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
09:37:52 (89688): wrapper (7.9.26016): starting
09:37:52 (89688): 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\33\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1485} normal block at 0x0000017EA4EF5C90, 8 bytes long.
 Data: <  @ ~   > 00 00 40 A5 7E 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000017EA4EF66C0, 1080 bytes long.
 Data: <                > D4 14 02 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
10:36:07 (40364): wrapper (7.9.26016): starting
10:36:07 (40364): 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\33\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1485} normal block at 0x0000025ED0095C90, 8 bytes long.
 Data: <    ^   > 00 00 06 D0 5E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000025ED00966C0, 1080 bytes long.
 Data: < 1              > F4 31 02 00 CD CD CD CD C0 01 00 00 00 00 00 00 
Object dump complete.
12:58:02 (182920): wrapper (7.9.26016): starting
12:58:02 (182920): 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\33\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
16:14:17 (182920): C:/Windows/system32/cmd.exe exited; CPU time 11029.390625
16:14:17 (182920): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 260868141 bytes.
Dumping objects ->
{1574} normal block at 0x000001A11B9F4900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1563} normal block at 0x000001A11B9F4820, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1552} normal block at 0x000001A11B9F4C80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1541} normal block at 0x000001A11B9F4BA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1530} normal block at 0x000001A11B9F4D60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1499} normal block at 0x000001A11B9DF1A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1488} normal block at 0x000001A11B9DB400, 160 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) : {1485} normal block at 0x000001A11B9F5420, 8 bytes long.
 Data: <        > 00 00 ED 1B A1 01 00 00 
{888} normal block at 0x000001A11B9DECF0, 160 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 0x000001A11B9F5510, 8 bytes long.
 Data: < f      > C0 66 9F 1B A1 01 00 00 
{294} normal block at 0x000001A11B9E1EF0, 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 0x000001A11B9F56A0, 16 bytes long.
 Data: < e              > C8 65 9F 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A11B9F6140, 16 bytes long.
 Data: < e              > A0 65 9F 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A11B9F0EB0, 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 0x000001A11B9F5E20, 16 bytes long.
 Data: <xe              > 78 65 9F 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A11B9F5EC0, 16 bytes long.
 Data: <Pe              > 50 65 9F 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A11B9F5BA0, 16 bytes long.
 Data: <(e              > 28 65 9F 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A11B9F5A60, 16 bytes long.
 Data: < e              > 00 65 9F 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A11B9F4C10, 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 0x000001A11B9F5A10, 16 bytes long.
 Data: <X               > 58 06 9E 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A11B9F0D90, 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 0x000001A11B9F58D0, 16 bytes long.
 Data: <0               > 30 06 9E 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A11B9F5D30, 16 bytes long.
 Data: <                > 08 06 9E 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A11B9F5600, 16 bytes long.
 Data: <                > E0 05 9E 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A11B9F55B0, 16 bytes long.
 Data: <                > B8 05 9E 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A11B9F6190, 16 bytes long.
 Data: <                > 90 05 9E 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A11B9F60F0, 16 bytes long.
 Data: <h               > 68 05 9E 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A11B9F0970, 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 0x000001A11B9F5650, 16 bytes long.
 Data: <@               > 40 05 9E 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A11B9E0540, 320 bytes long.
 Data: <PV      p       > 50 56 9F 1B A1 01 00 00 70 09 9F 1B A1 01 00 00 
{273} normal block at 0x000001A11B9F5DD0, 16 bytes long.
 Data: < d              > E0 64 9F 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A11B9F6050, 16 bytes long.
 Data: < d              > B8 64 9F 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A11B9F0730, 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 0x000001A11B9F56F0, 16 bytes long.
 Data: < d              > 90 64 9F 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A11B9F0C10, 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 0x000001A11B9F5E70, 16 bytes long.
 Data: < c              > D8 63 9F 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A11B9F5D80, 16 bytes long.
 Data: < c              > B0 63 9F 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A11B9F5830, 16 bytes long.
 Data: < c              > 88 63 9F 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A11B9F5560, 16 bytes long.
 Data: <`c              > 60 63 9F 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A11B9F5C40, 16 bytes long.
 Data: <8c              > 38 63 9F 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A11B9F6000, 16 bytes long.
 Data: < c              > 10 63 9F 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A11B9F5970, 16 bytes long.
 Data: < H              > 90 48 9F 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A11B9F4890, 40 bytes long.
 Data: <pY              > 70 59 9F 1B A1 01 00 00 A0 F1 9D 1B A1 01 00 00 
{259} normal block at 0x000001A11B9F5740, 16 bytes long.
 Data: < b              > F0 62 9F 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A11B9F5920, 16 bytes long.
 Data: < b              > C8 62 9F 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A11B9F0BB0, 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 0x000001A11B9F5880, 16 bytes long.
 Data: < b              > A0 62 9F 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A11B9F62A0, 992 bytes long.
 Data: < X              > 80 58 9F 1B A1 01 00 00 B0 0B 9F 1B A1 01 00 00 
{91} normal block at 0x000001A11B9F0D30, 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 0x000001A11B9EDD20, 16 bytes long.
 Data: <                > 20 C5 9D 1B A1 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001A11B9DC520, 40 bytes long.
 Data: <        0       > 20 DD 9E 1B A1 01 00 00 30 0D 9F 1B A1 01 00 00 
{68} normal block at 0x000001A11B9EDCD0, 16 bytes long.
 Data: <   #            > 80 EA CE 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A11B9ED910, 16 bytes long.
 Data: <@  #            > 40 E9 CE 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A11B9ED8C0, 16 bytes long.
 Data: < W #            > F8 57 CB 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A11B9ED870, 16 bytes long.
 Data: < W #            > D8 57 CB 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A11B9ED460, 16 bytes long.
 Data: <P  #            > 50 04 CB 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A11B9ED280, 16 bytes long.
 Data: <0  #            > 30 04 CB 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A11B9ED000, 16 bytes long.
 Data: <   #            > E0 02 CB 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A11B9ED370, 16 bytes long.
 Data: <   #            > 10 04 CB 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A11B9EDBE0, 16 bytes long.
 Data: <p  #            > 70 04 CB 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A11B9ED7D0, 16 bytes long.
 Data: <   #            > 18 C0 C9 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>