Task 38637367
| Name | BACE_A19_A30_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND1017_1 |
| Workunit | 31584962 |
| Created | 29 Apr 2026, 15:18:18 UTC |
| Sent | 29 Apr 2026, 15:18:20 UTC |
| Report deadline | 4 May 2026, 15:18:20 UTC |
| Received | 8 May 2026, 11:53:52 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646389 |
| Run time | 2 hours 57 min 33 sec |
| CPU time | 2 hours 52 min 20 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 43,950.58 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 619.46 MB |
| Peak swap size | 8.39 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:06:20 (36700): wrapper (7.9.26016): starting
11:06:20 (36700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A30_0.pdb
QB_A19_A30_0.xml
QB_A19_A30.inpcrd
QB_A19_A30_input.yaml
QB_A19_A30.pdb
QB_A19_A30.prmtop
QB_A19_A30_sys.xml
run.bat
run.sh
11:06:21 (36700): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:06:21 (36700): 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\12\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\12\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) : {3835121} normal block at 0x000001F5EC75E6C0, 8 bytes long.
Data: < > 00 00 DB EC F5 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000001F5EC78C6F0, 1080 bytes long.
Data: < > E0 14 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001F5EC751B60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:20:53 (19328): wrapper (7.9.26016): starting
11:20:53 (19328): 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\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1464} normal block at 0x00000233455E5E70, 8 bytes long.
Data: < E3 > 00 00 C0 45 33 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x00000233455E6E10, 1080 bytes long.
Data: < > E4 14 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
13:01:41 (30940): wrapper (7.9.26016): starting
13:01:41 (30940): 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\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1464} normal block at 0x000001906F536050, 8 bytes long.
Data: < Jo > 00 00 4A 6F 90 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001906F536E10, 1080 bytes long.
Data: < > D4 89 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
13:27:45 (35816): wrapper (7.9.26016): starting
13:27:45 (35816): 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\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1464} normal block at 0x000001CAC7DC5C90, 8 bytes long.
Data: < > 00 00 7F C9 CA 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001CAC7DC6C60, 1080 bytes long.
Data: <Ps > 50 73 00 00 CD CD CD CD B4 00 00 00 00 00 00 00
Object dump complete.
04:46:52 (10944): wrapper (7.9.26016): starting
04:46:52 (10944): 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\12\tmp already exists.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1465} normal block at 0x00000223580C60A0, 8 bytes long.
Data: < VX# > 00 00 56 58 23 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x00000223580C6FC0, 1080 bytes long.
Data: <` > 60 0F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
10:44:16 (39776): wrapper (7.9.26016): starting
10:44:16 (39776): 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\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
12:12:45 (39776): C:/Windows/system32/cmd.exe exited; CPU time 5121.578125
12:12:45 (39776): 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: 112638801 bytes.
Dumping objects ->
{1553} normal block at 0x00000257100B5110, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1542} normal block at 0x00000257100B5340, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x00000257100B4D90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1520} normal block at 0x00000257100B4E70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1509} normal block at 0x00000257100B4F50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1478} normal block at 0x000002571009D720, 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) : {1465} normal block at 0x00000257100B5F00, 8 bytes long.
Data: < W > 00 00 08 10 57 02 00 00
{309} normal block at 0x00000257100B5DC0, 8 bytes long.
Data: <Pn W > 50 6E 0B 10 57 02 00 00
{300} normal block at 0x00000257100A2AE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x00000257100B64F0, 16 bytes long.
Data: <Xm W > 58 6D 0B 10 57 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000257100B5C30, 16 bytes long.
Data: <0m W > 30 6D 0B 10 57 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000257100B01D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x00000257100B6090, 16 bytes long.
Data: < m W > 08 6D 0B 10 57 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000257100B5AF0, 16 bytes long.
Data: < l W > E0 6C 0B 10 57 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000257100B5AA0, 16 bytes long.
Data: < l W > B8 6C 0B 10 57 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000257100B59B0, 16 bytes long.
Data: < l W > 90 6C 0B 10 57 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000257100B4EE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x00000257100B5B40, 16 bytes long.
Data: < W > A8 F6 09 10 57 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000257100B0590, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x00000257100B61D0, 16 bytes long.
Data: < W > 80 F6 09 10 57 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000257100B5FA0, 16 bytes long.
Data: <X W > 58 F6 09 10 57 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000257100B6040, 16 bytes long.
Data: <0 W > 30 F6 09 10 57 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000257100B5EB0, 16 bytes long.
Data: < W > 08 F6 09 10 57 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000257100B5E60, 16 bytes long.
Data: < W > E0 F5 09 10 57 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000257100B5A50, 16 bytes long.
Data: < W > B8 F5 09 10 57 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000257100AFCF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x00000257100B5D20, 16 bytes long.
Data: < W > 90 F5 09 10 57 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002571009F590, 320 bytes long.
Data: < ] W W > 20 5D 0B 10 57 02 00 00 F0 FC 0A 10 57 02 00 00
{279} normal block at 0x00000257100B6810, 16 bytes long.
Data: <pl W > 70 6C 0B 10 57 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000257100B6590, 16 bytes long.
Data: <Hl W > 48 6C 0B 10 57 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000257100B04D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x00000257100B6450, 16 bytes long.
Data: < l W > 20 6C 0B 10 57 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000257100B0710, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x00000257100B65E0, 16 bytes long.
Data: <hk W > 68 6B 0B 10 57 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000257100B5E10, 16 bytes long.
Data: <@k W > 40 6B 0B 10 57 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000257100B5B90, 16 bytes long.
Data: < k W > 18 6B 0B 10 57 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000257100B6180, 16 bytes long.
Data: < j W > F0 6A 0B 10 57 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000257100B58C0, 16 bytes long.
Data: < j W > C8 6A 0B 10 57 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000257100B6720, 16 bytes long.
Data: < j W > A0 6A 0B 10 57 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000257100B5BE0, 16 bytes long.
Data: < M W > 20 4D 0B 10 57 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000257100B4D20, 40 bytes long.
Data: < [ W W > E0 5B 0B 10 57 02 00 00 20 D7 09 10 57 02 00 00
{265} normal block at 0x00000257100B5D70, 16 bytes long.
Data: < j W > 80 6A 0B 10 57 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000257100B5A00, 16 bytes long.
Data: <Xj W > 58 6A 0B 10 57 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000257100B05F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x00000257100B67C0, 16 bytes long.
Data: <0j W > 30 6A 0B 10 57 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000257100B6A30, 992 bytes long.
Data: < g W W > C0 67 0B 10 57 02 00 00 F0 05 0B 10 57 02 00 00
{97} normal block at 0x00000257100AFED0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x00000257100AD9F0, 16 bytes long.
Data: < O W > C0 4F 0B 10 57 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000257100B4FC0, 40 bytes long.
Data: < W W > F0 D9 0A 10 57 02 00 00 D0 FE 0A 10 57 02 00 00
{74} normal block at 0x00000257100AE530, 16 bytes long.
Data: < y > 80 EA 0D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000257100AE2B0, 16 bytes long.
Data: <@ y > 40 E9 0D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000257100AE260, 16 bytes long.
Data: < W y > F8 57 0A 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000257100ADFE0, 16 bytes long.
Data: < W y > D8 57 0A 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000257100AD720, 16 bytes long.
Data: <P y > 50 04 0A 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000257100AD8B0, 16 bytes long.
Data: <0 y > 30 04 0A 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000257100AE440, 16 bytes long.
Data: < y > E0 02 0A 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000257100AD810, 16 bytes long.
Data: < y > 10 04 0A 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000257100AD900, 16 bytes long.
Data: <p y > 70 04 0A 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000257100AE210, 16 bytes long.
Data: < y > 18 C0 08 79 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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