Task 38628249
| Name | cdk8_A31_A32_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-1-6-RND1090_1 |
| Workunit | 31577918 |
| Created | 24 Apr 2026, 17:12:42 UTC |
| Sent | 24 Apr 2026, 17:12:45 UTC |
| Report deadline | 29 Apr 2026, 17:12:45 UTC |
| Received | 25 Apr 2026, 16:06:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609517 |
| Run time | 9 hours 25 min 51 sec |
| CPU time | 9 hours 25 min 51 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 36,135.01 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 958.36 MB |
| Peak swap size | 13.36 GB |
| Peak disk usage | 3.27 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:48:43 (1060): wrapper (7.9.26016): starting
05:48:43 (1060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A32_0.pdb
QB_A31_A32_0.xml
QB_A31_A32.inpcrd
QB_A31_A32_input.yaml
QB_A31_A32.pdb
QB_A31_A32.prmtop
QB_A31_A32_sys.xml
run.bat
run.sh
05:48:48 (1060): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:48:48 (1060): 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) : {3835170} normal block at 0x0000027FCE11DB70, 8 bytes long.
Data: < N > 00 00 4E CE 7F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000027FCE10D6D0, 1080 bytes long.
Data: < > 04 18 00 00 CD CD CD CD 00 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000027FCE1114D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:05:53 (11540): wrapper (7.9.26016): starting
10:05:53 (11540): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1517} normal block at 0x00000254ABA12C00, 8 bytes long.
Data: < F T > 00 00 46 AD 54 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000254ABA27640, 1080 bytes long.
Data: < J > AC 4A 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
10:19:24 (6164): wrapper (7.9.26016): starting
10:19:24 (6164): 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) : {1517} normal block at 0x00000192487A5710, 8 bytes long.
Data: < H > 00 00 D2 48 92 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000192487A6730, 1080 bytes long.
Data: <x, > 78 2C 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
10:53:17 (19516): wrapper (7.9.26016): starting
10:53:17 (19516): 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) : {1517} normal block at 0x00000248D2136160, 8 bytes long.
Data: < H > 00 00 C7 D3 48 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000248D2136730, 1080 bytes long.
Data: < > DC 05 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
11:06:53 (3284): wrapper (7.9.26016): starting
11:06:53 (3284): 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
18:06:02 (3284): C:/Windows/system32/cmd.exe exited; CPU time 25781.281250
18:06:02 (3284): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 343407084 bytes.
Dumping objects ->
{1606} normal block at 0x000001F0EBD24C10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1595} normal block at 0x000001F0EBD24E40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1584} normal block at 0x000001F0EBD24DD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1573} normal block at 0x000001F0EBD24900, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1562} normal block at 0x000001F0EBD24A50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1531} normal block at 0x000001F0EBD0F270, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1520} normal block at 0x000001F0EBD0D230, 102 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) : {1517} normal block at 0x000001F0EBD255D0, 8 bytes long.
Data: < > 00 00 14 EC F0 01 00 00
{903} normal block at 0x000001F0EBD0C070, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x000001F0EBD25B20, 8 bytes long.
Data: <0g > 30 67 D2 EB F0 01 00 00
{295} normal block at 0x000001F0EBD11AA0, 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 0x000001F0EBD25F30, 16 bytes long.
Data: <8f > 38 66 D2 EB F0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F0EBD25580, 16 bytes long.
Data: < f > 10 66 D2 EB F0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F0EBD212A0, 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 0x000001F0EBD25AD0, 16 bytes long.
Data: < e > E8 65 D2 EB F0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F0EBD25E90, 16 bytes long.
Data: < e > C0 65 D2 EB F0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F0EBD258F0, 16 bytes long.
Data: < e > 98 65 D2 EB F0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F0EBD25530, 16 bytes long.
Data: <pe > 70 65 D2 EB F0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F0EBD24BA0, 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 0x000001F0EBD254E0, 16 bytes long.
Data: < > 18 07 D1 EB F0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F0EBD20A60, 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 0x000001F0EBD25490, 16 bytes long.
Data: < > F0 06 D1 EB F0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F0EBD25DA0, 16 bytes long.
Data: < > C8 06 D1 EB F0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F0EBD25FD0, 16 bytes long.
Data: < > A0 06 D1 EB F0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F0EBD25760, 16 bytes long.
Data: <x > 78 06 D1 EB F0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F0EBD253F0, 16 bytes long.
Data: <P > 50 06 D1 EB F0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F0EBD25440, 16 bytes long.
Data: <( > 28 06 D1 EB F0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F0EBD20CA0, 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 0x000001F0EBD25A30, 16 bytes long.
Data: < > 00 06 D1 EB F0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F0EBD10600, 320 bytes long.
Data: <0Z > 30 5A D2 EB F0 01 00 00 A0 0C D2 EB F0 01 00 00
{274} normal block at 0x000001F0EBD25D00, 16 bytes long.
Data: <Pe > 50 65 D2 EB F0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F0EBD26200, 16 bytes long.
Data: <(e > 28 65 D2 EB F0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F0EBD20F40, 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 0x000001F0EBD259E0, 16 bytes long.
Data: < e > 00 65 D2 EB F0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F0EBD21720, 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 0x000001F0EBD25C60, 16 bytes long.
Data: <Hd > 48 64 D2 EB F0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F0EBD253A0, 16 bytes long.
Data: < d > 20 64 D2 EB F0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F0EBD260C0, 16 bytes long.
Data: < c > F8 63 D2 EB F0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F0EBD25990, 16 bytes long.
Data: < c > D0 63 D2 EB F0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F0EBD25940, 16 bytes long.
Data: < c > A8 63 D2 EB F0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F0EBD256C0, 16 bytes long.
Data: < c > 80 63 D2 EB F0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F0EBD26250, 16 bytes long.
Data: <pI > 70 49 D2 EB F0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F0EBD24970, 40 bytes long.
Data: <Pb p > 50 62 D2 EB F0 01 00 00 70 F2 D0 EB F0 01 00 00
{260} normal block at 0x000001F0EBD25670, 16 bytes long.
Data: <`c > 60 63 D2 EB F0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F0EBD25350, 16 bytes long.
Data: <8c > 38 63 D2 EB F0 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F0EBD215A0, 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 0x000001F0EBD25A80, 16 bytes long.
Data: < c > 10 63 D2 EB F0 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F0EBD26310, 992 bytes long.
Data: < Z > 80 5A D2 EB F0 01 00 00 A0 15 D2 EB F0 01 00 00
{92} normal block at 0x000001F0EBD20B80, 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 0x000001F0EBD1DB70, 16 bytes long.
Data: < H > 90 48 D2 EB F0 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001F0EBD24890, 40 bytes long.
Data: <p > 70 DB D1 EB F0 01 00 00 80 0B D2 EB F0 01 00 00
{69} normal block at 0x000001F0EBD1CFE0, 16 bytes long.
Data: < @ > 80 EA C1 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F0EBD1DD00, 16 bytes long.
Data: <@ @ > 40 E9 C1 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F0EBD1DE40, 16 bytes long.
Data: < W @ > F8 57 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F0EBD1D8F0, 16 bytes long.
Data: < W @ > D8 57 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F0EBD1D2B0, 16 bytes long.
Data: <P @ > 50 04 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F0EBD1D080, 16 bytes long.
Data: <0 @ > 30 04 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F0EBD1DA30, 16 bytes long.
Data: < @ > E0 02 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F0EBD1D9E0, 16 bytes long.
Data: < @ > 10 04 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F0EBD1D5D0, 16 bytes long.
Data: <p @ > 70 04 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F0EBD1DDF0, 16 bytes long.
Data: < @ > 18 C0 BC 40 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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