Task 38618285
| Name | p38_2_A16_A08_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND2233_0 |
| Workunit | 31569803 |
| Created | 18 Apr 2026, 11:31:06 UTC |
| Sent | 18 Apr 2026, 11:31:16 UTC |
| Report deadline | 23 Apr 2026, 11:31:16 UTC |
| Received | 20 Apr 2026, 14:13:21 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 640564 |
| Run time | 6 hours 3 min 2 sec |
| CPU time | 6 hours 3 min 2 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 10,691.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 670.22 MB |
| Peak swap size | 3.71 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:54:40 (47384): wrapper (7.9.26016): starting
07:54:40 (47384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A08_0.pdb
QB_A16_A08_0.xml
QB_A16_A08.inpcrd
QB_A16_A08_input.yaml
QB_A16_A08.pdb
QB_A16_A08.prmtop
QB_A16_A08_sys.xml
run.bat
run.sh
07:55:29 (47384): Library/usr/bin/tar.exe exited; CPU time 0.234375
07:55:29 (47384): 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) : {3835113} normal block at 0x000001AE3810D890, 8 bytes long.
Data: < 9 > 00 00 9D 39 AE 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001AE381DEB80, 1080 bytes long.
Data: < > E4 87 00 00 CD CD CD CD B8 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001AE380F58B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:37:33 (19044): wrapper (7.9.26016): starting
13:37:33 (19044): 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) : {1460} normal block at 0x0000027C31CAD040, 8 bytes long.
Data: < h3| > 00 00 68 33 7C 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000027C31CADCF0, 1080 bytes long.
Data: < P > 9C B5 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
14:16:29 (41636): wrapper (7.9.26016): starting
14:16:29 (41636): 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) : {1460} normal block at 0x000002305C26D110, 8 bytes long.
Data: < ]0 > 00 00 BB 5D 30 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002305C26EDD0, 1080 bytes long.
Data: < ` > 9C BA 00 00 CD CD CD CD 60 01 00 00 00 00 00 00
Object dump complete.
14:53:02 (24784): wrapper (7.9.26016): starting
14:53:02 (24784): 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) : {1460} normal block at 0x000001569294CFD0, 8 bytes long.
Data: < V > 00 00 90 92 56 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001569294DDC0, 1080 bytes long.
Data: < ` > 20 B1 00 00 CD CD CD CD 60 01 00 00 00 00 00 00
Object dump complete.
15:10:20 (23088): wrapper (7.9.26016): starting
15:10:20 (23088): 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) : {1460} normal block at 0x00000123862DD640, 8 bytes long.
Data: < ' # > 00 00 27 86 23 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000123862DE020, 1080 bytes long.
Data: <P5 > 50 35 00 00 CD CD CD CD 84 01 00 00 00 00 00 00
Object dump complete.
15:30:17 (25332): wrapper (7.9.26016): starting
15:30:17 (25332): 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) : {1460} normal block at 0x000002828741CAE0, 8 bytes long.
Data: < ; > 00 00 3B 87 82 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002828741DD30, 1080 bytes long.
Data: <Pj l > 50 6A 00 00 CD CD CD CD 6C 01 00 00 00 00 00 00
Object dump complete.
17:03:16 (12392): wrapper (7.9.26016): starting
17:03:16 (12392): 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) : {1460} normal block at 0x000001EDB6CED3E0, 8 bytes long.
Data: < > 00 00 CB B6 ED 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001EDB6CEDDC0, 1080 bytes long.
Data: < H > B0 B2 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
10:08:57 (24128): wrapper (7.9.26016): starting
10:08:57 (24128): 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
10:12:44 (24128): C:/Windows/system32/cmd.exe exited; CPU time 131.796875
10:12:44 (24128): 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: 3232400 bytes.
Dumping objects ->
{1548} normal block at 0x000001FDE282FB90, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1537} normal block at 0x000001FDE2828820, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1526} normal block at 0x000001FDE2828740, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1515} normal block at 0x000001FDE2828C10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1504} normal block at 0x000001FDE28289E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1473} normal block at 0x000001FDE2817710, 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) : {1460} normal block at 0x000001FDE282CC10, 8 bytes long.
Data: < > 00 00 12 E4 FD 01 00 00
{304} normal block at 0x000001FDE282D110, 8 bytes long.
Data: < > C0 DD 82 E2 FD 01 00 00
{295} normal block at 0x000001FDE2828650, 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 0x000001FDE282CD50, 16 bytes long.
Data: < > C8 DC 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001FDE282D390, 16 bytes long.
Data: < > A0 DC 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001FDE2826E70, 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 0x000001FDE282D890, 16 bytes long.
Data: <x > 78 DC 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FDE282D340, 16 bytes long.
Data: <P > 50 DC 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FDE282D2A0, 16 bytes long.
Data: <( > 28 DC 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FDE282D3E0, 16 bytes long.
Data: < > 00 DC 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FDE28287B0, 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 0x000001FDE282CCB0, 16 bytes long.
Data: < > E8 85 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FDE28276B0, 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 0x000001FDE282D250, 16 bytes long.
Data: < > C0 85 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FDE282D840, 16 bytes long.
Data: < > 98 85 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FDE282CA80, 16 bytes long.
Data: <p > 70 85 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FDE282CC60, 16 bytes long.
Data: <H > 48 85 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FDE282D7F0, 16 bytes long.
Data: < > 20 85 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FDE282D160, 16 bytes long.
Data: < > F8 84 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FDE28272F0, 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 0x000001FDE282D7A0, 16 bytes long.
Data: < > D0 84 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FDE28284D0, 320 bytes long.
Data: < r > A0 D7 82 E2 FD 01 00 00 F0 72 82 E2 FD 01 00 00
{274} normal block at 0x000001FDE282D1B0, 16 bytes long.
Data: < > E0 DB 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FDE282D0C0, 16 bytes long.
Data: < > B8 DB 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FDE28278F0, 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 0x000001FDE282D8E0, 16 bytes long.
Data: < > 90 DB 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FDE2827A10, 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 0x000001FDE282D660, 16 bytes long.
Data: < > D8 DA 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FDE282D070, 16 bytes long.
Data: < > B0 DA 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FDE282D020, 16 bytes long.
Data: < > 88 DA 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FDE282D750, 16 bytes long.
Data: <` > 60 DA 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FDE282CF80, 16 bytes long.
Data: <8 > 38 DA 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FDE282CBC0, 16 bytes long.
Data: < > 10 DA 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FDE282CB70, 16 bytes long.
Data: <p > 70 89 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FDE2828970, 40 bytes long.
Data: <p w > 70 CB 82 E2 FD 01 00 00 10 77 81 E2 FD 01 00 00
{260} normal block at 0x000001FDE282CF30, 16 bytes long.
Data: < > F0 D9 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FDE282D5C0, 16 bytes long.
Data: < > C8 D9 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001FDE2827290, 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 0x000001FDE282D200, 16 bytes long.
Data: < > A0 D9 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001FDE282D9A0, 992 bytes long.
Data: < r > 00 D2 82 E2 FD 01 00 00 90 72 82 E2 FD 01 00 00
{92} normal block at 0x000001FDE2826ED0, 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 0x000001FDE281A940, 16 bytes long.
Data: <P > 50 8A 82 E2 FD 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001FDE2828A50, 40 bytes long.
Data: <@ n > 40 A9 81 E2 FD 01 00 00 D0 6E 82 E2 FD 01 00 00
{69} normal block at 0x000001FDE281B7A0, 16 bytes long.
Data: < q > 80 EA CE 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FDE281AEE0, 16 bytes long.
Data: <@ q > 40 E9 CE 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FDE281B750, 16 bytes long.
Data: < W q > F8 57 CB 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FDE281B700, 16 bytes long.
Data: < W q > D8 57 CB 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FDE281B6B0, 16 bytes long.
Data: <P q > 50 04 CB 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FDE281B660, 16 bytes long.
Data: <0 q > 30 04 CB 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FDE281B610, 16 bytes long.
Data: < q > E0 02 CB 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FDE281B480, 16 bytes long.
Data: < q > 10 04 CB 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FDE281ADA0, 16 bytes long.
Data: <p q > 70 04 CB 71 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001FDE281B840, 16 bytes long.
Data: < q > 18 C0 C9 71 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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