Task 38611830
| Name | hif2a_A20_A19_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND2974_0 |
| Workunit | 31564506 |
| Created | 15 Apr 2026, 23:46:41 UTC |
| Sent | 15 Apr 2026, 23:46:47 UTC |
| Report deadline | 20 Apr 2026, 23:46:47 UTC |
| Received | 16 Apr 2026, 20:48:06 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 620393 |
| Run time | 2 hours 46 min 25 sec |
| CPU time | 2 hours 37 min 51 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 41,942.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 440.17 MB |
| Peak swap size | 8.07 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:52:28 (33392): wrapper (7.9.26016): starting
03:52:28 (33392): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A19_0.pdb
QB_A20_A19_0.xml
QB_A20_A19.inpcrd
QB_A20_A19_input.yaml
QB_A20_A19.pdb
QB_A20_A19.prmtop
QB_A20_A19_sys.xml
run.bat
run.sh
03:52:29 (33392): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:52:29 (33392): 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\4\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\4\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) : {3835120} normal block at 0x000002528554DFF0, 8 bytes long.
Data: < R > 00 00 AE 85 52 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000002528553D8A0, 1080 bytes long.
Data: < * > 04 2A 00 00 CD CD CD CD F4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000025285542FD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:00:01 (35640): wrapper (7.9.26016): starting
22:00:01 (35640): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\4\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
22:47:14 (35640): C:/Windows/system32/cmd.exe exited; CPU time 2696.375000
22:47:14 (35640): 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: 56489198 bytes.
Dumping objects ->
{1553} normal block at 0x000002149C5C6600, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1542} normal block at 0x000002149C5C6360, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x000002149C5C6670, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1520} normal block at 0x000002149C5C64B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1509} normal block at 0x000002149C5C6980, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1478} normal block at 0x000002149C5AF440, 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) : {1465} normal block at 0x000002149C5C5700, 8 bytes long.
Data: < > 00 00 BE 9C 14 02 00 00
{306} normal block at 0x000002149C5C56B0, 8 bytes long.
Data: < n\ > D0 6E 5C 9C 14 02 00 00
{297} normal block at 0x000002149C5B27A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000002149C5C5520, 16 bytes long.
Data: < m\ > D8 6D 5C 9C 14 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002149C5C5020, 16 bytes long.
Data: < m\ > B0 6D 5C 9C 14 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002149C5BFF20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000002149C5C4FD0, 16 bytes long.
Data: < m\ > 88 6D 5C 9C 14 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002149C5C50C0, 16 bytes long.
Data: <`m\ > 60 6D 5C 9C 14 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002149C5C4F30, 16 bytes long.
Data: <8m\ > 38 6D 5C 9C 14 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002149C5C53E0, 16 bytes long.
Data: < m\ > 10 6D 5C 9C 14 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002149C5C68A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000002149C5C54D0, 16 bytes long.
Data: < [ > D8 08 5B 9C 14 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002149C5BFC80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000002149C5C5660, 16 bytes long.
Data: < [ > B0 08 5B 9C 14 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002149C5C5570, 16 bytes long.
Data: < [ > 88 08 5B 9C 14 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002149C5C5E30, 16 bytes long.
Data: <` [ > 60 08 5B 9C 14 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002149C5C4EE0, 16 bytes long.
Data: <8 [ > 38 08 5B 9C 14 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002149C5C5930, 16 bytes long.
Data: < [ > 10 08 5B 9C 14 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002149C5C5D40, 16 bytes long.
Data: < [ > E8 07 5B 9C 14 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002149C5BFAA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000002149C5C5CF0, 16 bytes long.
Data: < [ > C0 07 5B 9C 14 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002149C5B07C0, 320 bytes long.
Data: < \\ [ > F0 5C 5C 9C 14 02 00 00 A0 FA 5B 9C 14 02 00 00
{276} normal block at 0x000002149C5C5390, 16 bytes long.
Data: < l\ > F0 6C 5C 9C 14 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002149C5C52F0, 16 bytes long.
Data: < l\ > C8 6C 5C 9C 14 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002149C5C04C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000002149C5C5250, 16 bytes long.
Data: < l\ > A0 6C 5C 9C 14 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002149C5BFA40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000002149C5C5610, 16 bytes long.
Data: < k\ > E8 6B 5C 9C 14 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002149C5C5B60, 16 bytes long.
Data: < k\ > C0 6B 5C 9C 14 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002149C5C5430, 16 bytes long.
Data: < k\ > 98 6B 5C 9C 14 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002149C5C5160, 16 bytes long.
Data: <pk\ > 70 6B 5C 9C 14 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002149C5C5AC0, 16 bytes long.
Data: <Hk\ > 48 6B 5C 9C 14 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002149C5C55C0, 16 bytes long.
Data: < k\ > 20 6B 5C 9C 14 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002149C5C58E0, 16 bytes long.
Data: < i\ > 10 69 5C 9C 14 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002149C5C6910, 40 bytes long.
Data: < X\ @ Z > E0 58 5C 9C 14 02 00 00 40 F4 5A 9C 14 02 00 00
{262} normal block at 0x000002149C5C5DE0, 16 bytes long.
Data: < k\ > 00 6B 5C 9C 14 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002149C5C5A70, 16 bytes long.
Data: < j\ > D8 6A 5C 9C 14 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002149C5BFC20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000002149C5C5C50, 16 bytes long.
Data: < j\ > B0 6A 5C 9C 14 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002149C5C6AB0, 992 bytes long.
Data: <P\\ [ > 50 5C 5C 9C 14 02 00 00 20 FC 5B 9C 14 02 00 00
{94} normal block at 0x000002149C5C00A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000002149C5BDCB0, 16 bytes long.
Data: < Z > A0 C7 5A 9C 14 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002149C5AC7A0, 40 bytes long.
Data: < [ \ > B0 DC 5B 9C 14 02 00 00 A0 00 5C 9C 14 02 00 00
{71} normal block at 0x000002149C5BD580, 16 bytes long.
Data: < > 80 EA C9 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002149C5BD8F0, 16 bytes long.
Data: <@ > 40 E9 C9 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002149C5BDD50, 16 bytes long.
Data: < W > F8 57 C6 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002149C5BDBC0, 16 bytes long.
Data: < W > D8 57 C6 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002149C5BE2A0, 16 bytes long.
Data: <P > 50 04 C6 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002149C5BD9E0, 16 bytes long.
Data: <0 > 30 04 C6 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002149C5BDB70, 16 bytes long.
Data: < > E0 02 C6 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002149C5BDAD0, 16 bytes long.
Data: < > 10 04 C6 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002149C5BD6C0, 16 bytes long.
Data: <p > 70 04 C6 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002149C5BD8A0, 16 bytes long.
Data: < > 18 C0 C4 B7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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