Task 38613517
| Name | hif2a_A14_A05_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND9004_1 |
| Workunit | 31565863 |
| Created | 16 Apr 2026, 21:11:50 UTC |
| Sent | 16 Apr 2026, 21:12:00 UTC |
| Report deadline | 21 Apr 2026, 21:12:00 UTC |
| Received | 17 Apr 2026, 10:27:00 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 551802 |
| Run time | 6 hours 5 min 41 sec |
| CPU time | 6 hours 5 min 41 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 36,131.35 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 445.21 MB |
| Peak swap size | 14.00 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:18:44 (16008): wrapper (7.9.26016): starting
14:18:44 (16008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
14:18:47 (16008): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:18:47 (16008): 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\1\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\1\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.
02:13:59 (18308): wrapper (7.9.26016): starting
02:13:59 (18308): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
03:24:53 (18308): C:/Windows/system32/cmd.exe exited; CPU time 4351.734375
03:24:53 (18308): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 64782844 bytes.
Dumping objects ->
{1599} normal block at 0x00000278C52D0AF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1588} normal block at 0x00000278C52D10A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1577} normal block at 0x00000278C52D0A80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1566} normal block at 0x00000278C52D0FC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1555} normal block at 0x00000278C52D0F50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1524} normal block at 0x00000278C52D2930, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1513} normal block at 0x00000278C52C0960, 102 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) : {1510} normal block at 0x00000278C52D7C60, 8 bytes long.
Data: < x > 00 00 CF C6 78 02 00 00
{900} normal block at 0x00000278C52BD780, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x00000278C52D7AD0, 8 bytes long.
Data: <@g- x > 40 67 2D C5 78 02 00 00
{298} normal block at 0x00000278C52C08D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x00000278C52D7EE0, 16 bytes long.
Data: < - x > 18 87 2D C5 78 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000278C52D7D50, 16 bytes long.
Data: < - x > F0 86 2D C5 78 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000278C52D33C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x00000278C52D76C0, 16 bytes long.
Data: < - x > C8 86 2D C5 78 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000278C52D7620, 16 bytes long.
Data: < - x > A0 86 2D C5 78 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000278C52D7E90, 16 bytes long.
Data: <x - x > 78 86 2D C5 78 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000278C52D7A80, 16 bytes long.
Data: <P - x > 50 86 2D C5 78 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000278C52D09A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x00000278C52D7D00, 16 bytes long.
Data: < , x > 88 06 2C C5 78 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000278C52D3CC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x00000278C52D79E0, 16 bytes long.
Data: <` , x > 60 06 2C C5 78 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000278C52D7490, 16 bytes long.
Data: <8 , x > 38 06 2C C5 78 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000278C52D7850, 16 bytes long.
Data: < , x > 10 06 2C C5 78 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000278C52D7300, 16 bytes long.
Data: < , x > E8 05 2C C5 78 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000278C52D7F80, 16 bytes long.
Data: < , x > C0 05 2C C5 78 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000278C52D7E40, 16 bytes long.
Data: < , x > 98 05 2C C5 78 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000278C52D39C0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{279} normal block at 0x00000278C52D7CB0, 16 bytes long.
Data: <p , x > 70 05 2C C5 78 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000278C52C0570, 320 bytes long.
Data: < |- x 9- x > B0 7C 2D C5 78 02 00 00 C0 39 2D C5 78 02 00 00
{277} normal block at 0x00000278C52D7260, 16 bytes long.
Data: <0 - x > 30 86 2D C5 78 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000278C52D7210, 16 bytes long.
Data: < - x > 08 86 2D C5 78 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000278C52D3360, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x00000278C52D78F0, 16 bytes long.
Data: < - x > E0 85 2D C5 78 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000278C52D3B40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x00000278C52D7670, 16 bytes long.
Data: <( - x > 28 85 2D C5 78 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000278C52D7DF0, 16 bytes long.
Data: < - x > 00 85 2D C5 78 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000278C52D71C0, 16 bytes long.
Data: < - x > D8 84 2D C5 78 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000278C52D7A30, 16 bytes long.
Data: < - x > B0 84 2D C5 78 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000278C52D73F0, 16 bytes long.
Data: < - x > 88 84 2D C5 78 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000278C52D73A0, 16 bytes long.
Data: <` - x > 60 84 2D C5 78 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000278C52D7120, 16 bytes long.
Data: <0 - x > 30 10 2D C5 78 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000278C52D1030, 40 bytes long.
Data: < q- x 0)- x > 20 71 2D C5 78 02 00 00 30 29 2D C5 78 02 00 00
{263} normal block at 0x00000278C52D75D0, 16 bytes long.
Data: <@ - x > 40 84 2D C5 78 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000278C52D72B0, 16 bytes long.
Data: < - x > 18 84 2D C5 78 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000278C52D36C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x00000278C52D7800, 16 bytes long.
Data: < - x > F0 83 2D C5 78 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000278C52D83F0, 992 bytes long.
Data: < x- x 6- x > 00 78 2D C5 78 02 00 00 C0 36 2D C5 78 02 00 00
{95} normal block at 0x00000278C52D3C00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x00000278C52CC0C0, 16 bytes long.
Data: < - x > D0 0B 2D C5 78 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000278C52D0BD0, 40 bytes long.
Data: < , x <- x > C0 C0 2C C5 78 02 00 00 00 3C 2D C5 78 02 00 00
{72} normal block at 0x00000278C52CC1B0, 16 bytes long.
Data: < ju > 80 EA 6A 75 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000278C52CC2A0, 16 bytes long.
Data: <@ ju > 40 E9 6A 75 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000278C52CC610, 16 bytes long.
Data: < Wgu > F8 57 67 75 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000278C52CC070, 16 bytes long.
Data: < Wgu > D8 57 67 75 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000278C52CBDF0, 16 bytes long.
Data: <P gu > 50 04 67 75 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000278C52CBCB0, 16 bytes long.
Data: <0 gu > 30 04 67 75 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000278C52CC7A0, 16 bytes long.
Data: < gu > E0 02 67 75 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000278C52CC890, 16 bytes long.
Data: < gu > 10 04 67 75 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000278C52CBDA0, 16 bytes long.
Data: <p gu > 70 04 67 75 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000278C52CBD50, 16 bytes long.
Data: < eu > 18 C0 65 75 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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