Task 38613683
| Name | hif2a_A28_A06_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND8299_0 |
| Workunit | 31566126 |
| Created | 17 Apr 2026, 0:05:09 UTC |
| Sent | 17 Apr 2026, 0:05:10 UTC |
| Report deadline | 22 Apr 2026, 0:05:10 UTC |
| Received | 20 Apr 2026, 15:18:01 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 606795 |
| Run time | 7 hours 48 min 5 sec |
| CPU time | 7 hours 48 min 5 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,744.79 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 419.94 MB |
| Peak swap size | 4.96 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:53:38 (34640): wrapper (7.9.26016): starting
01:53:38 (34640): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A06_0.pdb
QB_A28_A06_0.xml
QB_A28_A06.inpcrd
QB_A28_A06_input.yaml
QB_A28_A06.pdb
QB_A28_A06.prmtop
QB_A28_A06_sys.xml
run.bat
run.sh
01:53:39 (34640): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:53:39 (34640): 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) : {3835141} normal block at 0x000001CA4FDCDE50, 8 bytes long.
Data: < 9P > 00 00 39 50 CA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001CA4FDBD800, 1080 bytes long.
Data: < < > F8 9A 00 00 CD CD CD CD 3C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CA4FDC0FD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:43:12 (22416): wrapper (7.9.26016): starting
09:43:12 (22416): 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
17:43:57 (22416): C:/Windows/system32/cmd.exe exited; CPU time 28085.906250
17:43:57 (22416): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 595275186 bytes.
Dumping objects ->
{1576} normal block at 0x00000180540A44D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1565} normal block at 0x00000180540A4310, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1554} normal block at 0x00000180540A4540, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1543} normal block at 0x00000180540A4850, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1532} normal block at 0x00000180540A4770, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1501} normal block at 0x000001805408DBC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1490} normal block at 0x000001805408B5E0, 140 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) : {1487} normal block at 0x00000180540A61D0, 8 bytes long.
Data: < kT > 00 00 6B 54 80 01 00 00
{887} normal block at 0x000001805408D360, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{305} normal block at 0x00000180540A6400, 8 bytes long.
Data: < r T > D0 72 0A 54 80 01 00 00
{296} normal block at 0x0000018054093370, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000180540A6540, 16 bytes long.
Data: < q T > D8 71 0A 54 80 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000180540A5F00, 16 bytes long.
Data: < q T > B0 71 0A 54 80 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000180540A1600, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x00000180540A6180, 16 bytes long.
Data: < q T > 88 71 0A 54 80 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000180540A6630, 16 bytes long.
Data: <`q T > 60 71 0A 54 80 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000180540A69A0, 16 bytes long.
Data: <8q T > 38 71 0A 54 80 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000180540A5B40, 16 bytes long.
Data: < q T > 10 71 0A 54 80 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000180540A4690, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000180540A6130, 16 bytes long.
Data: <x T > 78 E9 08 54 80 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000180540A15A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000180540A6360, 16 bytes long.
Data: <P T > 50 E9 08 54 80 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000180540A6900, 16 bytes long.
Data: <( T > 28 E9 08 54 80 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000180540A60E0, 16 bytes long.
Data: < T > 00 E9 08 54 80 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000180540A5B90, 16 bytes long.
Data: < T > D8 E8 08 54 80 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000180540A64F0, 16 bytes long.
Data: < T > B0 E8 08 54 80 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000180540A66D0, 16 bytes long.
Data: < T > 88 E8 08 54 80 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000180540A14E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000180540A5C30, 16 bytes long.
Data: <` T > 60 E8 08 54 80 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001805408E860, 320 bytes long.
Data: <0\ T T > 30 5C 0A 54 80 01 00 00 E0 14 0A 54 80 01 00 00
{275} normal block at 0x00000180540A6950, 16 bytes long.
Data: < p T > F0 70 0A 54 80 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000180540A64A0, 16 bytes long.
Data: < p T > C8 70 0A 54 80 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000180540A1480, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000180540A65E0, 16 bytes long.
Data: < p T > A0 70 0A 54 80 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000180540A1420, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x00000180540A5AF0, 16 bytes long.
Data: < o T > E8 6F 0A 54 80 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000180540A6310, 16 bytes long.
Data: < o T > C0 6F 0A 54 80 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000180540A6450, 16 bytes long.
Data: < o T > 98 6F 0A 54 80 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000180540A6720, 16 bytes long.
Data: <po T > 70 6F 0A 54 80 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000180540A6090, 16 bytes long.
Data: <Ho T > 48 6F 0A 54 80 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000180540A62C0, 16 bytes long.
Data: < o T > 20 6F 0A 54 80 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000180540A5F50, 16 bytes long.
Data: < G T > E0 47 0A 54 80 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000180540A47E0, 40 bytes long.
Data: <P_ T T > 50 5F 0A 54 80 01 00 00 C0 DB 08 54 80 01 00 00
{261} normal block at 0x00000180540A6040, 16 bytes long.
Data: < o T > 00 6F 0A 54 80 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000180540A6860, 16 bytes long.
Data: < n T > D8 6E 0A 54 80 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000180540A1720, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000180540A69F0, 16 bytes long.
Data: < n T > B0 6E 0A 54 80 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000180540A6EB0, 992 bytes long.
Data: < i T T > F0 69 0A 54 80 01 00 00 20 17 0A 54 80 01 00 00
{93} normal block at 0x00000180540A19C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001805409DA90, 16 bytes long.
Data: < G T > 00 47 0A 54 80 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000180540A4700, 40 bytes long.
Data: < T T > 90 DA 09 54 80 01 00 00 C0 19 0A 54 80 01 00 00
{70} normal block at 0x000001805409D9A0, 16 bytes long.
Data: < > 80 EA F7 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001805409DC20, 16 bytes long.
Data: <@ > 40 E9 F7 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001805409E8F0, 16 bytes long.
Data: < W > F8 57 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001805409DB80, 16 bytes long.
Data: < W > D8 57 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001805409E080, 16 bytes long.
Data: <P > 50 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001805409E3F0, 16 bytes long.
Data: <0 > 30 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001805409E260, 16 bytes long.
Data: < > E0 02 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001805409E210, 16 bytes long.
Data: < > 10 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001805409DBD0, 16 bytes long.
Data: <p > 70 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001805409E5D0, 16 bytes long.
Data: < > 18 C0 F2 82 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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