Task 38598828
| Name | BACE_A32_A11_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND7818_0 |
| Workunit | 31553878 |
| Created | 8 Apr 2026, 12:36:35 UTC |
| Sent | 8 Apr 2026, 12:36:37 UTC |
| Report deadline | 13 Apr 2026, 12:36:37 UTC |
| Received | 9 Apr 2026, 0:59:46 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 603318 |
| Run time | 4 hours 41 min 11 sec |
| CPU time | 4 hours 41 min 11 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 21,735.23 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 656.53 MB |
| Peak swap size | 12.84 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:25:30 (30876): wrapper (7.9.26016): starting
15:25:30 (30876): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A11_0.pdb
QB_A32_A11_0.xml
QB_A32_A11.inpcrd
QB_A32_A11_input.yaml
QB_A32_A11.pdb
QB_A32_A11.prmtop
QB_A32_A11_sys.xml
run.bat
run.sh
15:25:31 (30876): Library/usr/bin/tar.exe exited; CPU time 0.031250
15:25:31 (30876): 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) : {3835139} normal block at 0x000002759BBABCC0, 8 bytes long.
Data: < u > 00 00 14 9C 75 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000002759BB9D700, 1080 bytes long.
Data: < > F8 B6 00 00 CD CD CD CD 8C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002759BBA0D70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:35:09 (64964): wrapper (7.9.26016): starting
18:35:09 (64964): 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) : {1486} normal block at 0x000001DC79FF51E0, 8 bytes long.
Data: < =z > 00 00 3D 7A DC 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001DC79FF65C0, 1080 bytes long.
Data: < l > B4 6C 00 00 CD CD CD CD B0 00 00 00 00 00 00 00
Object dump complete.
18:40:18 (68012): wrapper (7.9.26016): starting
18:40:18 (68012): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
20:58:45 (68012): C:/Windows/system32/cmd.exe exited; CPU time 8549.968750
20:58:45 (68012): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 178778769 bytes.
Dumping objects ->
{1575} normal block at 0x0000023617B94C40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1564} normal block at 0x0000023617B94700, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1553} normal block at 0x0000023617B949A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1542} normal block at 0x0000023617B94540, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x0000023617B94690, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1500} normal block at 0x0000023617B7FD60, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1489} normal block at 0x0000023617B7B4E0, 85 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) : {1486} normal block at 0x0000023617B95CE0, 8 bytes long.
Data: < 6 > 00 00 12 18 36 02 00 00
{884} normal block at 0x0000023617B7FCC0, 85 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 0x0000023617B95740, 8 bytes long.
Data: <0e 6 > 30 65 B9 17 36 02 00 00
{295} normal block at 0x0000023617B7E720, 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 0x0000023617B95380, 16 bytes long.
Data: <8d 6 > 38 64 B9 17 36 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023617B955B0, 16 bytes long.
Data: < d 6 > 10 64 B9 17 36 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023617B91160, 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 0x0000023617B95C90, 16 bytes long.
Data: < c 6 > E8 63 B9 17 36 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023617B95C40, 16 bytes long.
Data: < c 6 > C0 63 B9 17 36 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023617B956F0, 16 bytes long.
Data: < c 6 > 98 63 B9 17 36 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023617B96000, 16 bytes long.
Data: <pc 6 > 70 63 B9 17 36 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023617B94620, 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 0x0000023617B95F60, 16 bytes long.
Data: < 6 > E8 13 B8 17 36 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023617B90AA0, 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 0x0000023617B952E0, 16 bytes long.
Data: < 6 > C0 13 B8 17 36 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023617B95BF0, 16 bytes long.
Data: < 6 > 98 13 B8 17 36 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023617B95290, 16 bytes long.
Data: <p 6 > 70 13 B8 17 36 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023617B95BA0, 16 bytes long.
Data: <H 6 > 48 13 B8 17 36 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023617B95B50, 16 bytes long.
Data: < 6 > 20 13 B8 17 36 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023617B95240, 16 bytes long.
Data: < 6 > F8 12 B8 17 36 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023617B909E0, 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 0x0000023617B95790, 16 bytes long.
Data: < 6 > D0 12 B8 17 36 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023617B812D0, 320 bytes long.
Data: < W 6 6 > 90 57 B9 17 36 02 00 00 E0 09 B9 17 36 02 00 00
{274} normal block at 0x0000023617B95B00, 16 bytes long.
Data: <Pc 6 > 50 63 B9 17 36 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023617B95470, 16 bytes long.
Data: <(c 6 > 28 63 B9 17 36 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023617B908C0, 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 0x0000023617B95420, 16 bytes long.
Data: < c 6 > 00 63 B9 17 36 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023617B90A40, 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 0x0000023617B95510, 16 bytes long.
Data: <Hb 6 > 48 62 B9 17 36 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023617B956A0, 16 bytes long.
Data: < b 6 > 20 62 B9 17 36 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023617B95A10, 16 bytes long.
Data: < a 6 > F8 61 B9 17 36 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023617B95F10, 16 bytes long.
Data: < a 6 > D0 61 B9 17 36 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023617B95E20, 16 bytes long.
Data: < a 6 > A8 61 B9 17 36 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023617B95330, 16 bytes long.
Data: < a 6 > 80 61 B9 17 36 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023617B96050, 16 bytes long.
Data: <PH 6 > 50 48 B9 17 36 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023617B94850, 40 bytes long.
Data: <P` 6 ` 6 > 50 60 B9 17 36 02 00 00 60 FD B7 17 36 02 00 00
{260} normal block at 0x0000023617B953D0, 16 bytes long.
Data: <`a 6 > 60 61 B9 17 36 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023617B95AB0, 16 bytes long.
Data: <8a 6 > 38 61 B9 17 36 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023617B90EC0, 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 0x0000023617B951F0, 16 bytes long.
Data: < a 6 > 10 61 B9 17 36 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000023617B96110, 992 bytes long.
Data: < Q 6 6 > F0 51 B9 17 36 02 00 00 C0 0E B9 17 36 02 00 00
{92} normal block at 0x0000023617B90E00, 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 0x0000023617B8AFF0, 16 bytes long.
Data: <0 6 > 30 05 B9 17 36 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000023617B90530, 40 bytes long.
Data: < 6 6 > F0 AF B8 17 36 02 00 00 00 0E B9 17 36 02 00 00
{69} normal block at 0x0000023617B8A690, 16 bytes long.
Data: < 2! > 80 EA 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023617B8AA00, 16 bytes long.
Data: <@ 2! > 40 E9 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023617B8ADC0, 16 bytes long.
Data: < W/! > F8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023617B8A7D0, 16 bytes long.
Data: < W/! > D8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023617B8AC80, 16 bytes long.
Data: <P /! > 50 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023617B8A4B0, 16 bytes long.
Data: <0 /! > 30 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023617B8A370, 16 bytes long.
Data: < /! > E0 02 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023617B8B130, 16 bytes long.
Data: < /! > 10 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023617B8AE10, 16 bytes long.
Data: <p /! > 70 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023617B8B0E0, 16 bytes long.
Data: < -! > 18 C0 2D 21 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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