Task 38642047
| Name | cdk8_A21_A18_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND7143_2 |
| Workunit | 31577327 |
| Created | 4 May 2026, 12:01:59 UTC |
| Sent | 4 May 2026, 12:02:10 UTC |
| Report deadline | 9 May 2026, 12:02:10 UTC |
| Received | 7 May 2026, 6:26:26 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 645617 |
| Run time | 1 days 6 hours 41 min 30 sec |
| CPU time | 19 hours 27 min 32 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 10,951.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1,005.75 MB |
| Peak swap size | 7.25 GB |
| Peak disk usage | 3.31 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:02:19 (31296): wrapper (7.9.26016): starting
15:02:19 (31296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A18_0.pdb
QB_A21_A18_0.xml
QB_A21_A18.inpcrd
QB_A21_A18_input.yaml
QB_A21_A18.pdb
QB_A21_A18.prmtop
QB_A21_A18_sys.xml
run.bat
run.sh
15:02:48 (31296): Library/usr/bin/tar.exe exited; CPU time 0.875000
15:02:48 (31296): 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) : {3835537} normal block at 0x0000027A4431F690, 8 bytes long.
Data: < /Dz > 00 00 2F 44 7A 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x0000027A460841D0, 1080 bytes long.
Data: <,n H > 2C 6E 00 00 CD CD CD CD 48 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000027A443125D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:32:04 (36624): wrapper (7.9.26016): starting
19:32:04 (36624): 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) : {1887} normal block at 0x00000190A9D45030, 8 bytes long.
Data: < . > 00 00 2E AA 90 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x00000190A9D460A0, 1080 bytes long.
Data: <8b > 38 62 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
04:08:02 (18928): wrapper (7.9.26016): starting
04:08:02 (18928): 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) : {1887} normal block at 0x00000244E5F058E0, 8 bytes long.
Data: < D > 00 00 EA E5 44 02 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x00000244E5F06090, 1080 bytes long.
Data: < } > 90 7D 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
04:14:28 (11912): wrapper (7.9.26016): starting
04:14:28 (11912): 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
08:25:07 (11912): C:/Windows/system32/cmd.exe exited; CPU time 14121.781250
08:25:07 (11912): 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: 299099138 bytes.
Dumping objects ->
{1975} normal block at 0x0000026ACA9C4730, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1964} normal block at 0x0000026ACA9C41F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1953} normal block at 0x0000026ACA9C4180, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1942} normal block at 0x0000026ACA9C4260, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1931} normal block at 0x0000026ACA9C4110, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1900} normal block at 0x0000026ACA9AF400, 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) : {1887} normal block at 0x0000026ACA9C4DF0, 8 bytes long.
Data: < j > 00 00 F1 CA 6A 02 00 00
{301} normal block at 0x0000026ACA9C55C0, 8 bytes long.
Data: < ` j > 90 60 9C CA 6A 02 00 00
{292} normal block at 0x0000026ACA9B2400, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x0000026ACA9C5C00, 16 bytes long.
Data: < _ j > 98 5F 9C CA 6A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026ACA9C5B10, 16 bytes long.
Data: <p_ j > 70 5F 9C CA 6A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026ACA9C12B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x0000026ACA9C4EE0, 16 bytes long.
Data: <H_ j > 48 5F 9C CA 6A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026ACA9C5B60, 16 bytes long.
Data: < _ j > 20 5F 9C CA 6A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026ACA9C5AC0, 16 bytes long.
Data: < ^ j > F8 5E 9C CA 6A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026ACA9C5430, 16 bytes long.
Data: < ^ j > D0 5E 9C CA 6A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026ACA9C4570, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x0000026ACA9C58E0, 16 bytes long.
Data: <x j > 78 FF 9A CA 6A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026ACA9C1EB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x0000026ACA9C5A70, 16 bytes long.
Data: <P j > 50 FF 9A CA 6A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026ACA9C5840, 16 bytes long.
Data: <( j > 28 FF 9A CA 6A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026ACA9C59D0, 16 bytes long.
Data: < j > 00 FF 9A CA 6A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026ACA9C57F0, 16 bytes long.
Data: < j > D8 FE 9A CA 6A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026ACA9C5A20, 16 bytes long.
Data: < j > B0 FE 9A CA 6A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026ACA9C5750, 16 bytes long.
Data: < j > 88 FE 9A CA 6A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026ACA9C1C10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x0000026ACA9C4E90, 16 bytes long.
Data: <` j > 60 FE 9A CA 6A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026ACA9AFE60, 320 bytes long.
Data: < N j j > 90 4E 9C CA 6A 02 00 00 10 1C 9C CA 6A 02 00 00
{271} normal block at 0x0000026ACA9C5020, 16 bytes long.
Data: < ^ j > B0 5E 9C CA 6A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026ACA9C4FD0, 16 bytes long.
Data: < ^ j > 88 5E 9C CA 6A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026ACA9C1A30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x0000026ACA9C53E0, 16 bytes long.
Data: <`^ j > 60 5E 9C CA 6A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026ACA9C1490, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x0000026ACA9C5980, 16 bytes long.
Data: < ] j > A8 5D 9C CA 6A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026ACA9C5930, 16 bytes long.
Data: < ] j > 80 5D 9C CA 6A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026ACA9C4F80, 16 bytes long.
Data: <X] j > 58 5D 9C CA 6A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026ACA9C51B0, 16 bytes long.
Data: <0] j > 30 5D 9C CA 6A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000026ACA9C5110, 16 bytes long.
Data: < ] j > 08 5D 9C CA 6A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026ACA9C5890, 16 bytes long.
Data: < \ j > E0 5C 9C CA 6A 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000026ACA9C5390, 16 bytes long.
Data: < E j > 00 45 9C CA 6A 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000026ACA9C4500, 40 bytes long.
Data: < S j j > 90 53 9C CA 6A 02 00 00 00 F4 9A CA 6A 02 00 00
{257} normal block at 0x0000026ACA9C5520, 16 bytes long.
Data: < \ j > C0 5C 9C CA 6A 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000026ACA9C56B0, 16 bytes long.
Data: < \ j > 98 5C 9C CA 6A 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000026ACA9C13D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x0000026ACA9C5200, 16 bytes long.
Data: <p\ j > 70 5C 9C CA 6A 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000026ACA9C5C70, 992 bytes long.
Data: < R j j > 00 52 9C CA 6A 02 00 00 D0 13 9C CA 6A 02 00 00
{89} normal block at 0x0000026ACA9C1670, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x0000026ACA9BDD50, 16 bytes long.
Data: < j > 90 DD 9A CA 6A 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000026ACA9ADD90, 40 bytes long.
Data: <P j p j > 50 DD 9B CA 6A 02 00 00 70 16 9C CA 6A 02 00 00
{66} normal block at 0x0000026ACA9BDE90, 16 bytes long.
Data: < [ > 80 EA CC 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026ACA9BDB70, 16 bytes long.
Data: <@ [ > 40 E9 CC 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026ACA9BD530, 16 bytes long.
Data: < W [ > F8 57 C9 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026ACA9BD670, 16 bytes long.
Data: < W [ > D8 57 C9 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026ACA9BD8F0, 16 bytes long.
Data: <P [ > 50 04 C9 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000026ACA9BD4E0, 16 bytes long.
Data: <0 [ > 30 04 C9 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000026ACA9BDA30, 16 bytes long.
Data: < [ > E0 02 C9 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000026ACA9BDAD0, 16 bytes long.
Data: < [ > 10 04 C9 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000026ACA9BD940, 16 bytes long.
Data: <p [ > 70 04 C9 5B F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000026ACA9BD9E0, 16 bytes long.
Data: < [ > 18 C0 C7 5B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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