Task 38643449
| Name | BACE_A16_A07_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND9807_0 |
| Workunit | 31589805 |
| Created | 7 May 2026, 14:19:21 UTC |
| Sent | 7 May 2026, 14:19:24 UTC |
| Report deadline | 12 May 2026, 14:19:24 UTC |
| Received | 8 May 2026, 3:50:25 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 625507 |
| Run time | 8 hours 19 min 13 sec |
| CPU time | 7 hours 56 min 36 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 24,403.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 649.17 MB |
| Peak swap size | 12.80 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:21:19 (23816): wrapper (7.9.26016): starting
10:21:19 (23816): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A07_0.pdb
QB_A16_A07_0.xml
QB_A16_A07.inpcrd
QB_A16_A07_input.yaml
QB_A16_A07.pdb
QB_A16_A07.prmtop
QB_A16_A07_sys.xml
run.bat
run.sh
10:21:21 (23816): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:21:21 (23816): 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 'F:\ProgramData\BOINC\slots\11\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 'F:\ProgramData\BOINC\slots\11\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) : {3835104} normal block at 0x000001DE19B76AC0, 8 bytes long.
Data: < > 00 00 B5 19 DE 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001DE1B7C5050, 1080 bytes long.
Data: < h X > D8 68 00 00 CD CD CD CD 58 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001DE19B80540, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:07:52 (20428): wrapper (7.9.26016): starting
14:07:52 (20428): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\ProgramData\BOINC\slots\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x000001A586802160, 8 bytes long.
Data: < > 00 00 17 88 A5 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001A586803B40, 1080 bytes long.
Data: < T > C4 20 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
Object dump complete.
14:13:00 (20588): wrapper (7.9.26016): starting
14:13:00 (20588): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\ProgramData\BOINC\slots\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x000001DE15271D80, 8 bytes long.
Data: < > 00 00 BF 16 DE 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001DE15273AD0, 1080 bytes long.
Data: <p @ > 70 0E 00 00 CD CD CD CD 40 01 00 00 00 00 00 00
Object dump complete.
20:01:03 (11660): wrapper (7.9.26016): starting
20:01:03 (11660): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\ProgramData\BOINC\slots\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x000001C8B82F21B0, 8 bytes long.
Data: < ' > 00 00 27 B8 C8 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001C8B82F3B40, 1080 bytes long.
Data: < P > C8 1D 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
20:07:12 (4552): wrapper (7.9.26016): starting
20:07:12 (4552): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\ProgramData\BOINC\slots\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x00000219D3BF1530, 8 bytes long.
Data: < > 00 00 BA D3 19 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x00000219D3BF3B40, 1080 bytes long.
Data: < 1 D > DC 31 00 00 CD CD CD CD 44 00 00 00 00 00 00 00
Object dump complete.
21:34:48 (14004): wrapper (7.9.26016): starting
21:34:48 (14004): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\ProgramData\BOINC\slots\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x000001BBCC882880, 8 bytes long.
Data: < { > 00 00 7B CC BB 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001BBCC883610, 1080 bytes long.
Data: < 1 @ > FC 31 00 00 CD CD CD CD 40 01 00 00 00 00 00 00
Object dump complete.
21:39:54 (26280): wrapper (7.9.26016): starting
21:39:54 (26280): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\ProgramData\BOINC\slots\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
23:49:16 (26280): C:/Windows/system32/cmd.exe exited; CPU time 7082.500000
23:49:16 (26280): 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: 131245523 bytes.
Dumping objects ->
{1540} normal block at 0x000002E49BCAD4D0, 48 bytes long.
Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{1529} normal block at 0x000002E49BCACF90, 48 bytes long.
Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{1518} normal block at 0x000002E49BCAD3F0, 48 bytes long.
Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61
{1507} normal block at 0x000002E49BCAD2A0, 48 bytes long.
Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{1496} normal block at 0x000002E49BCAD5B0, 48 bytes long.
Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61
{1465} normal block at 0x000002E49BC964E0, 64 bytes long.
Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1452} normal block at 0x000002E49BCB2070, 8 bytes long.
Data: < > 00 00 C3 9B E4 02 00 00
{303} normal block at 0x000002E49BCB1760, 8 bytes long.
Data: <@; > 40 3B CB 9B E4 02 00 00
{294} normal block at 0x000002E49BC95DE0, 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 0x000002E49BCB1F80, 16 bytes long.
Data: <H: > 48 3A CB 9B E4 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002E49BCB1710, 16 bytes long.
Data: < : > 20 3A CB 9B E4 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002E49BCABA60, 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 0x000002E49BCB16C0, 16 bytes long.
Data: < 9 > F8 39 CB 9B E4 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002E49BCB1620, 16 bytes long.
Data: < 9 > D0 39 CB 9B E4 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002E49BCB1E90, 16 bytes long.
Data: < 9 > A8 39 CB 9B E4 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002E49BCB1DF0, 16 bytes long.
Data: < 9 > 80 39 CB 9B E4 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002E49BCAD690, 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 0x000002E49BCB1A30, 16 bytes long.
Data: <x] > 78 5D C9 9B E4 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002E49BCAB7C0, 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 0x000002E49BCB15D0, 16 bytes long.
Data: <P] > 50 5D C9 9B E4 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002E49BCB1DA0, 16 bytes long.
Data: <(] > 28 5D C9 9B E4 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002E49BCB1580, 16 bytes long.
Data: < ] > 00 5D C9 9B E4 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002E49BCB1490, 16 bytes long.
Data: < \ > D8 5C C9 9B E4 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002E49BCB20C0, 16 bytes long.
Data: < \ > B0 5C C9 9B E4 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002E49BCB1440, 16 bytes long.
Data: < \ > 88 5C C9 9B E4 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002E49BCABA00, 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 0x000002E49BCB1530, 16 bytes long.
Data: <`\ > 60 5C C9 9B E4 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002E49BC95C60, 320 bytes long.
Data: <0 > 30 15 CB 9B E4 02 00 00 00 BA CA 9B E4 02 00 00
{273} normal block at 0x000002E49BCB1C10, 16 bytes long.
Data: <`9 > 60 39 CB 9B E4 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002E49BCB1990, 16 bytes long.
Data: <89 > 38 39 CB 9B E4 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002E49BCAB940, 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 0x000002E49BCB1C60, 16 bytes long.
Data: < 9 > 10 39 CB 9B E4 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002E49BCABC40, 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 0x000002E49BCB1350, 16 bytes long.
Data: <X8 > 58 38 CB 9B E4 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002E49BCB1CB0, 16 bytes long.
Data: <08 > 30 38 CB 9B E4 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002E49BCB22A0, 16 bytes long.
Data: < 8 > 08 38 CB 9B E4 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002E49BCB2200, 16 bytes long.
Data: < 7 > E0 37 CB 9B E4 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002E49BCB1D50, 16 bytes long.
Data: < 7 > B8 37 CB 9B E4 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002E49BCB1F30, 16 bytes long.
Data: < 7 > 90 37 CB 9B E4 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002E49BCB2250, 16 bytes long.
Data: <` > 60 D4 CA 9B E4 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002E49BCAD460, 40 bytes long.
Data: <P" d > 50 22 CB 9B E4 02 00 00 E0 64 C9 9B E4 02 00 00
{259} normal block at 0x000002E49BCB2020, 16 bytes long.
Data: <p7 > 70 37 CB 9B E4 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002E49BCB21B0, 16 bytes long.
Data: <H7 > 48 37 CB 9B E4 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002E49BCABCA0, 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 0x000002E49BCB1EE0, 16 bytes long.
Data: < 7 > 20 37 CB 9B E4 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002E49BCB3720, 992 bytes long.
Data: < > E0 1E CB 9B E4 02 00 00 A0 BC CA 9B E4 02 00 00
{91} normal block at 0x000002E49BCABDC0, 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 0x000002E49BCA7390, 16 bytes long.
Data: < > 80 D3 CA 9B E4 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000002E49BCAD380, 40 bytes long.
Data: < s > 90 73 CA 9B E4 02 00 00 C0 BD CA 9B E4 02 00 00
{68} normal block at 0x000002E49BCA68F0, 16 bytes long.
Data: < > 80 EA EB 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002E49BCA7160, 16 bytes long.
Data: <@ > 40 E9 EB 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002E49BCA7110, 16 bytes long.
Data: < W > F8 57 E8 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002E49BCA70C0, 16 bytes long.
Data: < W > D8 57 E8 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002E49BCA7070, 16 bytes long.
Data: <P > 50 04 E8 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002E49BCA6FD0, 16 bytes long.
Data: <0 > 30 04 E8 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002E49BCA6F30, 16 bytes long.
Data: < > E0 02 E8 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002E49BCA7340, 16 bytes long.
Data: < > 10 04 E8 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002E49BCA7250, 16 bytes long.
Data: <p > 70 04 E8 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002E49BCA6E90, 16 bytes long.
Data: < > 18 C0 E6 1F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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