Task 38607507
| Name | tnks2_A23_A13_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-0-6-RND7901_2 |
| Workunit | 31559166 |
| Created | 14 Apr 2026, 11:12:58 UTC |
| Sent | 14 Apr 2026, 11:13:03 UTC |
| Report deadline | 19 Apr 2026, 11:13:03 UTC |
| Received | 15 Apr 2026, 17:08:57 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 631341 |
| Run time | 3 hours 28 min 32 sec |
| CPU time | 3 hours 17 min 9 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,151.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 556.86 MB |
| Peak swap size | 14.18 GB |
| Peak disk usage | 4.13 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:41:41 (23808): wrapper (7.9.26016): starting
15:41:41 (23808): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A13_0.pdb
QB_A23_A13_0.xml
QB_A23_A13.inpcrd
QB_A23_A13_input.yaml
QB_A23_A13.pdb
QB_A23_A13.prmtop
QB_A23_A13_sys.xml
run.bat
run.sh
15:41:42 (23808): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:41:42 (23808): 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_GPUGRID\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_GPUGRID\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.
tar: run.log: file changed as we read it
19:08:38 (23808): C:/Windows/system32/cmd.exe exited; CPU time 11829.796875
19:08:38 (23808): called boinc_finish(0)
0 bytes in 0 Free Blocks.
632 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: 165785293 bytes.
Dumping objects ->
{3835304} normal block at 0x000001E021285E60, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835293} normal block at 0x000001E01F3E57F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835282} normal block at 0x000001E01F3E5780, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835271} normal block at 0x000001E01F3E5400, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835260} normal block at 0x000001E01F3E5550, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835229} normal block at 0x000001E021285760, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835218} normal block at 0x000001E01F40A800, 180 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) : {3835215} normal block at 0x000001E01F3DDD20, 8 bytes long.
Data: < ; à > 00 00 3B 1F E0 01 00 00
{3834590} normal block at 0x000001E01F40A710, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000001E01F3DE270, 8 bytes long.
Data: <ÀO.!à > C0 4F 2E 21 E0 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E01F3D1090, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E01F3D2380, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001E01F3E6CF0, 16 bytes long.
Data: < r> à > 18 72 3E 1F E0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E01F3E6B10, 16 bytes long.
Data: <ðq> à > F0 71 3E 1F E0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E01F3DFC60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001E01F3E63E0, 16 bytes long.
Data: <Èq> à > C8 71 3E 1F E0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E01F3E6D90, 16 bytes long.
Data: < q> à > A0 71 3E 1F E0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E01F3E62F0, 16 bytes long.
Data: <xq> à > 78 71 3E 1F E0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E01F3E6CA0, 16 bytes long.
Data: <Pq> à > 50 71 3E 1F E0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E01F3E56A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001E01F3E6390, 16 bytes long.
Data: <xÈ< à > 78 C8 3C 1F E0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E01F3DF900, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001E01F3E62A0, 16 bytes long.
Data: <PÈ< à > 50 C8 3C 1F E0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E01F3E6250, 16 bytes long.
Data: <(È< à > 28 C8 3C 1F E0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E01F3E64D0, 16 bytes long.
Data: < È< à > 00 C8 3C 1F E0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E01F3E65C0, 16 bytes long.
Data: <ØÇ< à > D8 C7 3C 1F E0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E01F3E61B0, 16 bytes long.
Data: <°Ç< à > B0 C7 3C 1F E0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E01F3E6200, 16 bytes long.
Data: < Ç< à > 88 C7 3C 1F E0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E01F3DFC00, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{276} normal block at 0x000001E01F3E6110, 16 bytes long.
Data: <`Ç< à > 60 C7 3C 1F E0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E01F3CC760, 320 bytes long.
Data: < a> à ü= à > 10 61 3E 1F E0 01 00 00 00 FC 3D 1F E0 01 00 00
{274} normal block at 0x000001E01F3E6070, 16 bytes long.
Data: <0q> à > 30 71 3E 1F E0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E01F3E5FD0, 16 bytes long.
Data: < q> à > 08 71 3E 1F E0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E01F3DFA80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001E01F3E6340, 16 bytes long.
Data: <àp> à > E0 70 3E 1F E0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E01F3E0500, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001E01F3E60C0, 16 bytes long.
Data: <(p> à > 28 70 3E 1F E0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E01F3E6A70, 16 bytes long.
Data: < p> à > 00 70 3E 1F E0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E01F3E6750, 16 bytes long.
Data: <Øo> à > D8 6F 3E 1F E0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E01F3E6A20, 16 bytes long.
Data: <°o> à > B0 6F 3E 1F E0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E01F3E6DE0, 16 bytes long.
Data: < o> à > 88 6F 3E 1F E0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E01F3E6E80, 16 bytes long.
Data: <`o> à > 60 6F 3E 1F E0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E01F3E6980, 16 bytes long.
Data: < Z> à > 20 5A 3E 1F E0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E01F3E5A20, 40 bytes long.
Data: < i> à `W(!à > 80 69 3E 1F E0 01 00 00 60 57 28 21 E0 01 00 00
{260} normal block at 0x000001E01F3E6C50, 16 bytes long.
Data: <@o> à > 40 6F 3E 1F E0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E01F3E5F80, 16 bytes long.
Data: < o> à > 18 6F 3E 1F E0 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E01F3E0020, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001E01F3E5F30, 16 bytes long.
Data: <ðn> à > F0 6E 3E 1F E0 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E01F3E6EF0, 992 bytes long.
Data: <0_> à > à > 30 5F 3E 1F E0 01 00 00 20 00 3E 1F E0 01 00 00
{92} normal block at 0x000001E01F3E05C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001E01F3DDAF0, 16 bytes long.
Data: <ðð< à > F0 F0 3C 1F E0 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001E01F3CF0F0, 40 bytes long.
Data: <ðÚ= à À > à > F0 DA 3D 1F E0 01 00 00 C0 05 3E 1F E0 01 00 00
{69} normal block at 0x000001E01F3DDCD0, 16 bytes long.
Data: < ê µö > 80 EA 1D B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E01F3DD960, 16 bytes long.
Data: <@é µö > 40 E9 1D B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E01F3DE310, 16 bytes long.
Data: <øW µö > F8 57 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E01F3DDFF0, 16 bytes long.
Data: <ØW µö > D8 57 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E01F3DE3B0, 16 bytes long.
Data: <P µö > 50 04 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E01F3DDFA0, 16 bytes long.
Data: <0 µö > 30 04 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E01F3DDDC0, 16 bytes long.
Data: <à µö > E0 02 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E01F3DD6E0, 16 bytes long.
Data: < µö > 10 04 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E01F3DD690, 16 bytes long.
Data: <p µö > 70 04 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E01F3DD5F0, 16 bytes long.
Data: < À µö > 18 C0 18 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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