Task 38613188
| Name | hif2a_A02_A35_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND4664_0 |
| Workunit | 31565710 |
| Created | 16 Apr 2026, 16:48:22 UTC |
| Sent | 16 Apr 2026, 16:48:23 UTC |
| Report deadline | 21 Apr 2026, 16:48:23 UTC |
| Received | 16 Apr 2026, 22:35:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 429162 |
| Run time | 3 hours 51 min 17 sec |
| CPU time | 3 hours 33 min 40 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 13,282.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 421.00 MB |
| Peak swap size | 3.45 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:49:57 (14128): wrapper (7.9.26016): starting
18:49:57 (14128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A35_0.pdb
QB_A02_A35_0.xml
QB_A02_A35.inpcrd
QB_A02_A35_input.yaml
QB_A02_A35.pdb
QB_A02_A35.prmtop
QB_A02_A35_sys.xml
run.bat
run.sh
18:49:58 (14128): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:49:58 (14128): 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 'D:\ProgramData\BOINC\slots\5\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 'D:\ProgramData\BOINC\slots\5\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) : {3835191} normal block at 0x000001A671D87B30, 8 bytes long.
Data: < q > 00 00 D5 71 A6 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001A671E15300, 1080 bytes long.
Data: <@ > 40 0E 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A671D92C80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:45:15 (11568): wrapper (7.9.26016): starting
20:45:15 (11568): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo D:\ProgramData\BOINC\slots\5\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
00:34:55 (11568): C:/Windows/system32/cmd.exe exited; CPU time 12820.515625
00:34:55 (11568): 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: 244935685 bytes.
Dumping objects ->
{1624} normal block at 0x00000240A8E7EC40, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1613} normal block at 0x00000240A8E7EF50, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1602} normal block at 0x00000240A8E7F110, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1591} normal block at 0x00000240A8E7F1F0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1580} normal block at 0x00000240A8E7F0A0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1549} normal block at 0x00000240A8E6C180, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1538} normal block at 0x00000240A8E66800, 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) : {1535} normal block at 0x00000240A8E845A0, 8 bytes long.
Data: < @ > 00 00 E5 A8 40 02 00 00
{910} normal block at 0x00000240A8E6C2A0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{303} normal block at 0x00000240A8E84410, 8 bytes long.
Data: < N @ > 80 4E E8 A8 40 02 00 00
{294} normal block at 0x00000240A8E6B2B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x00000240A8E839C0, 16 bytes long.
Data: < M @ > 88 4D E8 A8 40 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000240A8E84550, 16 bytes long.
Data: <`M @ > 60 4D E8 A8 40 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000240A8E7CF80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x00000240A8E84140, 16 bytes long.
Data: <8M @ > 38 4D E8 A8 40 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000240A8E84500, 16 bytes long.
Data: < M @ > 10 4D E8 A8 40 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000240A8E845F0, 16 bytes long.
Data: < L @ > E8 4C E8 A8 40 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000240A8E83BA0, 16 bytes long.
Data: < L @ > C0 4C E8 A8 40 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000240A8E7ED20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x00000240A8E840A0, 16 bytes long.
Data: < g @ > 98 67 E6 A8 40 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000240A8E7C320, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x00000240A8E84460, 16 bytes long.
Data: <pg @ > 70 67 E6 A8 40 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000240A8E83D80, 16 bytes long.
Data: <Hg @ > 48 67 E6 A8 40 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000240A8E83B50, 16 bytes long.
Data: < g @ > 20 67 E6 A8 40 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000240A8E83970, 16 bytes long.
Data: < f @ > F8 66 E6 A8 40 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000240A8E844B0, 16 bytes long.
Data: < f @ > D0 66 E6 A8 40 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000240A8E84280, 16 bytes long.
Data: < f @ > A8 66 E6 A8 40 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000240A8E7CEC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000240A8E842D0, 16 bytes long.
Data: < f @ > 80 66 E6 A8 40 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000240A8E66680, 320 bytes long.
Data: < B @ @ > D0 42 E8 A8 40 02 00 00 C0 CE E7 A8 40 02 00 00
{273} normal block at 0x00000240A8E83880, 16 bytes long.
Data: < L @ > A0 4C E8 A8 40 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000240A8E83CE0, 16 bytes long.
Data: <xL @ > 78 4C E8 A8 40 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000240A8E7CA40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x00000240A8E83A60, 16 bytes long.
Data: <PL @ > 50 4C E8 A8 40 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000240A8E7CE60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000240A8E838D0, 16 bytes long.
Data: < K @ > 98 4B E8 A8 40 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000240A8E84320, 16 bytes long.
Data: <pK @ > 70 4B E8 A8 40 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000240A8E84230, 16 bytes long.
Data: <HK @ > 48 4B E8 A8 40 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000240A8E83B00, 16 bytes long.
Data: < K @ > 20 4B E8 A8 40 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000240A8E841E0, 16 bytes long.
Data: < J @ > F8 4A E8 A8 40 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000240A8E83830, 16 bytes long.
Data: < J @ > D0 4A E8 A8 40 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000240A8E84050, 16 bytes long.
Data: < @ > F0 EA E7 A8 40 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000240A8E7EAF0, 40 bytes long.
Data: <P@ @ @ > 50 40 E8 A8 40 02 00 00 80 C1 E6 A8 40 02 00 00
{259} normal block at 0x00000240A8E83F60, 16 bytes long.
Data: < J @ > B0 4A E8 A8 40 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000240A8E84000, 16 bytes long.
Data: < J @ > 88 4A E8 A8 40 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000240A8E7C4A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000240A8E83F10, 16 bytes long.
Data: <`J @ > 60 4A E8 A8 40 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000240A8E84A60, 992 bytes long.
Data: < ? @ @ > 10 3F E8 A8 40 02 00 00 A0 C4 E7 A8 40 02 00 00
{91} normal block at 0x00000240A8E7C8C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000240A8E77C70, 16 bytes long.
Data: <p @ > 70 EE E7 A8 40 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000240A8E7EE70, 40 bytes long.
Data: <p| @ @ > 70 7C E7 A8 40 02 00 00 C0 C8 E7 A8 40 02 00 00
{68} normal block at 0x00000240A8E77E50, 16 bytes long.
Data: < K > 80 EA 4B A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000240A8E77A40, 16 bytes long.
Data: <@ K > 40 E9 4B A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000240A8E77AE0, 16 bytes long.
Data: < WH > F8 57 48 A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000240A8E78260, 16 bytes long.
Data: < WH > D8 57 48 A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000240A8E778B0, 16 bytes long.
Data: <P H > 50 04 48 A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000240A8E78030, 16 bytes long.
Data: <0 H > 30 04 48 A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000240A8E77E00, 16 bytes long.
Data: < H > E0 02 48 A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000240A8E77DB0, 16 bytes long.
Data: < H > 10 04 48 A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000240A8E77D60, 16 bytes long.
Data: <p H > 70 04 48 A1 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000240A8E77FE0, 16 bytes long.
Data: < F > 18 C0 46 A1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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