Task 38613485
| Name | hif2a_A11_A07_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND1949_0 |
| Workunit | 31565957 |
| Created | 16 Apr 2026, 20:44:43 UTC |
| Sent | 16 Apr 2026, 20:44:50 UTC |
| Report deadline | 21 Apr 2026, 20:44:50 UTC |
| Received | 17 Apr 2026, 3:04:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638488 |
| Run time | 4 hours 50 min 51 sec |
| CPU time | 4 hours 44 min 31 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,746.22 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 456.41 MB |
| Peak swap size | 6.47 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:08:52 (3692): wrapper (7.9.26016): starting
18:08:52 (3692): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A07_0.pdb
QB_A11_A07_0.xml
QB_A11_A07.inpcrd
QB_A11_A07_input.yaml
QB_A11_A07.pdb
QB_A11_A07.prmtop
QB_A11_A07_sys.xml
run.bat
run.sh
18:08:53 (3692): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:08:53 (3692): 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) : {3835317} normal block at 0x00000231D621EBB0, 8 bytes long.
Data: < h 1 > 00 00 68 D6 31 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x00000231D620DF40, 1080 bytes long.
Data: <H > 48 88 00 00 CD CD CD CD 94 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000231D6212500, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:18:18 (42488): wrapper (7.9.26016): starting
19:18:18 (42488): 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
23:04:30 (42488): C:/Windows/system32/cmd.exe exited; CPU time 13309.578125
23:04:30 (42488): 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: 281712714 bytes.
Dumping objects ->
{1747} normal block at 0x0000019F9A605660, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1736} normal block at 0x0000019F9A605820, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1725} normal block at 0x0000019F9A6055F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1714} normal block at 0x0000019F9A6053C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1703} normal block at 0x0000019F9A6057B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1672} normal block at 0x0000019F9A5F0210, 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) : {1659} normal block at 0x0000019F9A6069D0, 8 bytes long.
Data: < > 00 00 95 9A 9F 01 00 00
{309} normal block at 0x0000019F9A6062F0, 8 bytes long.
Data: < s` > B0 73 60 9A 9F 01 00 00
{300} normal block at 0x0000019F9A5F2830, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x0000019F9A606ED0, 16 bytes long.
Data: < r` > B8 72 60 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000019F9A606B10, 16 bytes long.
Data: < r` > 90 72 60 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000019F9A5FFCB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000019F9A6062A0, 16 bytes long.
Data: <hr` > 68 72 60 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000019F9A606C00, 16 bytes long.
Data: <@r` > 40 72 60 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000019F9A6067F0, 16 bytes long.
Data: < r` > 18 72 60 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000019F9A6061B0, 16 bytes long.
Data: < q` > F0 71 60 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000019F9A605900, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000019F9A606BB0, 16 bytes long.
Data: <x/_ > 78 2F 5F 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000019F9A600850, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000019F9A606CA0, 16 bytes long.
Data: <P/_ > 50 2F 5F 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019F9A606DE0, 16 bytes long.
Data: <(/_ > 28 2F 5F 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000019F9A605FD0, 16 bytes long.
Data: < /_ > 00 2F 5F 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019F9A606570, 16 bytes long.
Data: < ._ > D8 2E 5F 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019F9A606700, 16 bytes long.
Data: < ._ > B0 2E 5F 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019F9A606980, 16 bytes long.
Data: < ._ > 88 2E 5F 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019F9A600010, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000019F9A606520, 16 bytes long.
Data: <`._ > 60 2E 5F 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019F9A5F2E60, 320 bytes long.
Data: < e` ` > 20 65 60 9A 9F 01 00 00 10 00 60 9A 9F 01 00 00
{279} normal block at 0x0000019F9A606E30, 16 bytes long.
Data: < q` > D0 71 60 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019F9A606B60, 16 bytes long.
Data: < q` > A8 71 60 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000019F9A6006D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000019F9A6060C0, 16 bytes long.
Data: < q` > 80 71 60 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019F9A5FFDD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000019F9A606110, 16 bytes long.
Data: < p` > C8 70 60 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019F9A606430, 16 bytes long.
Data: < p` > A0 70 60 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019F9A6068E0, 16 bytes long.
Data: <xp` > 78 70 60 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000019F9A606D90, 16 bytes long.
Data: <Pp` > 50 70 60 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019F9A6067A0, 16 bytes long.
Data: <(p` > 28 70 60 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000019F9A606160, 16 bytes long.
Data: < p` > 00 70 60 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000019F9A606AC0, 16 bytes long.
Data: < Z` > C0 5A 60 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019F9A605AC0, 40 bytes long.
Data: < j` _ > C0 6A 60 9A 9F 01 00 00 10 02 5F 9A 9F 01 00 00
{265} normal block at 0x0000019F9A606660, 16 bytes long.
Data: < o` > E0 6F 60 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019F9A606D40, 16 bytes long.
Data: < o` > B8 6F 60 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000019F9A600130, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000019F9A6064D0, 16 bytes long.
Data: < o` > 90 6F 60 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019F9A606F90, 992 bytes long.
Data: < d` 0 ` > D0 64 60 9A 9F 01 00 00 30 01 60 9A 9F 01 00 00
{97} normal block at 0x0000019F9A600310, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000019F9A5FDEA0, 16 bytes long.
Data: < X` > 90 58 60 9A 9F 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000019F9A605890, 40 bytes long.
Data: < _ ` > A0 DE 5F 9A 9F 01 00 00 10 03 60 9A 9F 01 00 00
{74} normal block at 0x0000019F9A5FDF90, 16 bytes long.
Data: < ^ > 80 EA 5E E4 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000019F9A5FDBD0, 16 bytes long.
Data: <@ ^ > 40 E9 5E E4 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000019F9A5FDE00, 16 bytes long.
Data: < W[ > F8 57 5B E4 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000019F9A5FDC20, 16 bytes long.
Data: < W[ > D8 57 5B E4 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000019F9A5FE120, 16 bytes long.
Data: <P [ > 50 04 5B E4 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000019F9A5FE4E0, 16 bytes long.
Data: <0 [ > 30 04 5B E4 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000019F9A5FDD60, 16 bytes long.
Data: < [ > E0 02 5B E4 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000019F9A5FE490, 16 bytes long.
Data: < [ > 10 04 5B E4 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000019F9A5FE850, 16 bytes long.
Data: <p [ > 70 04 5B E4 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000019F9A5FDC70, 16 bytes long.
Data: < Y > 18 C0 59 E4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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