Task 38640754
| Name | shp2_A26_A17_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-2-6-RND3062_0 |
| Workunit | 31588059 |
| Created | 1 May 2026, 21:03:00 UTC |
| Sent | 1 May 2026, 21:03:14 UTC |
| Report deadline | 6 May 2026, 21:03:14 UTC |
| Received | 10 May 2026, 19:49:13 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650366 |
| Run time | 6 hours 14 min 35 sec |
| CPU time | 6 hours 14 min 35 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 35,486.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 812.38 MB |
| Peak swap size | 4.20 GB |
| Peak disk usage | 3.44 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:05:07 (17828): wrapper (7.9.26016): starting
23:05:07 (17828): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A17_0.pdb
QB_A26_A17_0.xml
QB_A26_A17.inpcrd
QB_A26_A17_input.yaml
QB_A26_A17.pdb
QB_A26_A17.prmtop
QB_A26_A17_sys.xml
run.bat
run.sh
23:05:21 (17828): Library/usr/bin/tar.exe exited; CPU time 0.171875
23:05:21 (17828): 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\6\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\6\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.
14:47:38 (6244): wrapper (7.9.26016): starting
14:47:38 (6244): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
20:12:55 (12580): wrapper (7.9.26016): starting
20:12:55 (12580): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
21:47:48 (12580): C:/Windows/system32/cmd.exe exited; CPU time 5645.687500
21:47:48 (12580): 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: 79946224 bytes.
Dumping objects ->
{1555} normal block at 0x0000021894F0DA30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1544} normal block at 0x0000021894F0D6B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1533} normal block at 0x0000021894F0D5D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1522} normal block at 0x0000021894F0D560, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1511} normal block at 0x0000021894F0D640, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1480} normal block at 0x0000021894F07BB0, 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) : {1467} normal block at 0x0000021894F129D0, 8 bytes long.
Data: < > 00 00 8B 96 18 02 00 00
{303} normal block at 0x0000021894F12DE0, 8 bytes long.
Data: < ? > D0 3F F1 94 18 02 00 00
{294} normal block at 0x0000021894EFA800, 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 0x0000021894F12930, 16 bytes long.
Data: < > > D8 3E F1 94 18 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021894F135B0, 16 bytes long.
Data: < > > B0 3E F1 94 18 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000021894F0C030, 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 0x0000021894F13560, 16 bytes long.
Data: < > > 88 3E F1 94 18 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000021894F12C00, 16 bytes long.
Data: <`> > 60 3E F1 94 18 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000021894F131F0, 16 bytes long.
Data: <8> > 38 3E F1 94 18 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021894F131A0, 16 bytes long.
Data: < > > 10 3E F1 94 18 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021894F0D720, 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 0x0000021894F12D90, 16 bytes long.
Data: <ha > 68 61 EF 94 18 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021894F0B550, 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 0x0000021894F136F0, 16 bytes long.
Data: <@a > 40 61 EF 94 18 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021894F12890, 16 bytes long.
Data: < a > 18 61 EF 94 18 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021894F12840, 16 bytes long.
Data: < ` > F0 60 EF 94 18 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021894F13150, 16 bytes long.
Data: < ` > C8 60 EF 94 18 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021894F13380, 16 bytes long.
Data: < ` > A0 60 EF 94 18 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021894F12980, 16 bytes long.
Data: <x` > 78 60 EF 94 18 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021894F0BC10, 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 0x0000021894F12CF0, 16 bytes long.
Data: <P` > 50 60 EF 94 18 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021894EF6050, 320 bytes long.
Data: < , > F0 2C F1 94 18 02 00 00 10 BC F0 94 18 02 00 00
{273} normal block at 0x0000021894F13510, 16 bytes long.
Data: < = > F0 3D F1 94 18 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021894F127F0, 16 bytes long.
Data: < = > C8 3D F1 94 18 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021894F0BF10, 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 0x0000021894F12ED0, 16 bytes long.
Data: < = > A0 3D F1 94 18 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021894F0BEB0, 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 0x0000021894F12BB0, 16 bytes long.
Data: < < > E8 3C F1 94 18 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021894F13100, 16 bytes long.
Data: < < > C0 3C F1 94 18 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021894F134C0, 16 bytes long.
Data: < < > 98 3C F1 94 18 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021894F130B0, 16 bytes long.
Data: <p< > 70 3C F1 94 18 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021894F132E0, 16 bytes long.
Data: <H< > 48 3C F1 94 18 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021894F136A0, 16 bytes long.
Data: < < > 20 3C F1 94 18 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021894F12D40, 16 bytes long.
Data: <` > 60 DC F0 94 18 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000021894F0DC60, 40 bytes long.
Data: <@- { > 40 2D F1 94 18 02 00 00 B0 7B F0 94 18 02 00 00
{259} normal block at 0x0000021894F12F20, 16 bytes long.
Data: < < > 00 3C F1 94 18 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000021894F13290, 16 bytes long.
Data: < ; > D8 3B F1 94 18 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000021894F0BF70, 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 0x0000021894F12B10, 16 bytes long.
Data: < ; > B0 3B F1 94 18 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000021894F13BB0, 992 bytes long.
Data: < + p > 10 2B F1 94 18 02 00 00 70 BF F0 94 18 02 00 00
{91} normal block at 0x0000021894F0B850, 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 0x0000021894F06F00, 16 bytes long.
Data: <P > 50 D9 F0 94 18 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000021894F0D950, 40 bytes long.
Data: < o P > 00 6F F0 94 18 02 00 00 50 B8 F0 94 18 02 00 00
{68} normal block at 0x0000021894F06FF0, 16 bytes long.
Data: < % > 80 EA 25 9D F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021894F066E0, 16 bytes long.
Data: <@ % > 40 E9 25 9D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021894F068C0, 16 bytes long.
Data: < W" > F8 57 22 9D F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021894F07590, 16 bytes long.
Data: < W" > D8 57 22 9D F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021894F07180, 16 bytes long.
Data: <P " > 50 04 22 9D F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000021894F07540, 16 bytes long.
Data: <0 " > 30 04 22 9D F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021894F07400, 16 bytes long.
Data: < " > E0 02 22 9D F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000021894F06730, 16 bytes long.
Data: < " > 10 04 22 9D F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000021894F06AA0, 16 bytes long.
Data: <p " > 70 04 22 9D F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000021894F074A0, 16 bytes long.
Data: < > 18 C0 20 9D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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