Task 38607041
| Name | hif2a_A28_A04_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND0211_1 |
| Workunit | 31560470 |
| Created | 14 Apr 2026, 8:33:47 UTC |
| Sent | 14 Apr 2026, 8:33:57 UTC |
| Report deadline | 19 Apr 2026, 8:33:57 UTC |
| Received | 15 Apr 2026, 5:28:35 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646058 |
| Run time | 3 hours 33 min 18 sec |
| CPU time | 3 hours 29 min 12 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,033.57 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 447.58 MB |
| Peak swap size | 6.39 GB |
| Peak disk usage | 4.07 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:38:52 (1996): wrapper (7.9.26016): starting
03:38:52 (1996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A04_0.pdb
QB_A28_A04_0.xml
QB_A28_A04.inpcrd
QB_A28_A04_input.yaml
QB_A28_A04.pdb
QB_A28_A04.prmtop
QB_A28_A04_sys.xml
run.bat
run.sh
03:38:53 (1996): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:38:53 (1996): 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 0x000002F3D2C4E2F0, 8 bytes long.
Data: < > 00 00 11 D3 F3 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833980} normal block at 0x000002F3D4A14A00, 1080 bytes long.
Data: < 9 > B8 39 00 00 CD CD CD CD 04 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x000002F3D2C41350, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:34:06 (3408): wrapper (7.9.26016): starting
23:34:06 (3408): 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
00:28:11 (3408): C:/Windows/system32/cmd.exe exited; CPU time 3188.515625
00:28:11 (3408): 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: 53030568 bytes.
Dumping objects ->
{1556} normal block at 0x000001EC295E7A60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1545} normal block at 0x000001EC295E79F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1534} normal block at 0x000001EC295E7B40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1523} normal block at 0x000001EC295E7980, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1512} normal block at 0x000001EC295E7910, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1481} normal block at 0x000001EC295D29D0, 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) : {1468} normal block at 0x000001EC295E8D50, 8 bytes long.
Data: < ) > 00 00 BB 29 EC 01 00 00
{310} normal block at 0x000001EC295E8260, 8 bytes long.
Data: < ^) > D0 92 5E 29 EC 01 00 00
{301} normal block at 0x000001EC295D3520, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001EC295E8490, 16 bytes long.
Data: < ^) > D8 91 5E 29 EC 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001EC295E81C0, 16 bytes long.
Data: < ^) > B0 91 5E 29 EC 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001EC295E21B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001EC295E8170, 16 bytes long.
Data: < ^) > 88 91 5E 29 EC 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001EC295E8080, 16 bytes long.
Data: <` ^) > 60 91 5E 29 EC 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001EC295E8B70, 16 bytes long.
Data: <8 ^) > 38 91 5E 29 EC 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001EC295E8AD0, 16 bytes long.
Data: < ^) > 10 91 5E 29 EC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001EC295E78A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001EC295E8A30, 16 bytes long.
Data: <h ]) > 68 10 5D 29 EC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EC295E1DF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001EC295E8B20, 16 bytes long.
Data: <@ ]) > 40 10 5D 29 EC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EC295E89E0, 16 bytes long.
Data: < ]) > 18 10 5D 29 EC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EC295E8990, 16 bytes long.
Data: < ]) > F0 0F 5D 29 EC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EC295E8030, 16 bytes long.
Data: < ]) > C8 0F 5D 29 EC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EC295E8940, 16 bytes long.
Data: < ]) > A0 0F 5D 29 EC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EC295E82B0, 16 bytes long.
Data: <x ]) > 78 0F 5D 29 EC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EC295E2090, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001EC295E8CB0, 16 bytes long.
Data: <P ]) > 50 0F 5D 29 EC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EC295D0F50, 320 bytes long.
Data: < ^) ^) > B0 8C 5E 29 EC 01 00 00 90 20 5E 29 EC 01 00 00
{280} normal block at 0x000001EC295E88F0, 16 bytes long.
Data: < ^) > F0 90 5E 29 EC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EC295E8760, 16 bytes long.
Data: < ^) > C8 90 5E 29 EC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EC295E2270, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001EC295E8C10, 16 bytes long.
Data: < ^) > A0 90 5E 29 EC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EC295E20F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001EC295E83A0, 16 bytes long.
Data: < ^) > E8 8F 5E 29 EC 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EC295E8120, 16 bytes long.
Data: < ^) > C0 8F 5E 29 EC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EC295E7FE0, 16 bytes long.
Data: < ^) > 98 8F 5E 29 EC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EC295E87B0, 16 bytes long.
Data: <p ^) > 70 8F 5E 29 EC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EC295E83F0, 16 bytes long.
Data: <H ^) > 48 8F 5E 29 EC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001EC295E86C0, 16 bytes long.
Data: < ^) > 20 8F 5E 29 EC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EC295E88A0, 16 bytes long.
Data: <0x^) > 30 78 5E 29 EC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EC295E7830, 40 bytes long.
Data: < ^) )]) > A0 88 5E 29 EC 01 00 00 D0 29 5D 29 EC 01 00 00
{266} normal block at 0x000001EC295E80D0, 16 bytes long.
Data: < ^) > 00 8F 5E 29 EC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001EC295E8670, 16 bytes long.
Data: < ^) > D8 8E 5E 29 EC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EC295E1FD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001EC295E8620, 16 bytes long.
Data: < ^) > B0 8E 5E 29 EC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EC295E8EB0, 992 bytes long.
Data: < ^) ^) > 20 86 5E 29 EC 01 00 00 D0 1F 5E 29 EC 01 00 00
{98} normal block at 0x000001EC295E24B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001EC295DFB10, 16 bytes long.
Data: < \) > A0 EF 5C 29 EC 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001EC295CEFA0, 40 bytes long.
Data: < ]) $^) > 10 FB 5D 29 EC 01 00 00 B0 24 5E 29 EC 01 00 00
{75} normal block at 0x000001EC295DFCA0, 16 bytes long.
Data: < G > 80 EA 47 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001EC295E0010, 16 bytes long.
Data: <@ G > 40 E9 47 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001EC295DF5C0, 16 bytes long.
Data: < WD > F8 57 44 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001EC295DFFC0, 16 bytes long.
Data: < WD > D8 57 44 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001EC295DFE80, 16 bytes long.
Data: <P D > 50 04 44 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001EC295DFED0, 16 bytes long.
Data: <0 D > 30 04 44 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001EC295DFC50, 16 bytes long.
Data: < D > E0 02 44 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001EC295E00B0, 16 bytes long.
Data: < D > 10 04 44 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001EC295DF750, 16 bytes long.
Data: <p D > 70 04 44 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001EC295DFDE0, 16 bytes long.
Data: < B > 18 C0 42 09 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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