Task 38607256
| Name | CDK2_A12_A03_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND8398_3 |
| Workunit | 31560796 |
| Created | 14 Apr 2026, 9:01:00 UTC |
| Sent | 14 Apr 2026, 9:01:05 UTC |
| Report deadline | 19 Apr 2026, 9:01:05 UTC |
| Received | 16 Apr 2026, 3:06:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652004 |
| Run time | 5 hours 22 min 42 sec |
| CPU time | 4 hours 37 min 45 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 48,745.14 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 794.57 MB |
| Peak swap size | 13.17 GB |
| Peak disk usage | 3.95 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:37:51 (7164): wrapper (7.9.26016): starting
19:37:51 (7164): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A03_0.pdb
QB_A12_A03_0.xml
QB_A12_A03.inpcrd
QB_A12_A03_input.yaml
QB_A12_A03.pdb
QB_A12_A03.prmtop
QB_A12_A03_sys.xml
run.bat
run.sh
19:37:53 (7164): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:37:53 (7164): 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\2\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\2\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.
15:44:03 (27380): wrapper (7.9.26016): starting
15:44:03 (27380): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
21:05:48 (27380): C:/Windows/system32/cmd.exe exited; CPU time 16665.000000
21:05:48 (27380): 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: 255116190 bytes.
Dumping objects ->
{1608} normal block at 0x0000028F66B44DC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1597} normal block at 0x0000028F66B449D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1586} normal block at 0x0000028F66B44960, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1575} normal block at 0x0000028F66B44D50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1564} normal block at 0x0000028F66B44CE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1533} normal block at 0x0000028F66B2F290, 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) : {1520} normal block at 0x0000028F66B45610, 8 bytes long.
Data: < g > 00 00 05 67 8F 02 00 00
{305} normal block at 0x0000028F66B46100, 8 bytes long.
Data: < g f > 20 67 B4 66 8F 02 00 00
{296} normal block at 0x0000028F66B32290, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x0000028F66B45480, 16 bytes long.
Data: <(f f > 28 66 B4 66 8F 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000028F66B460B0, 16 bytes long.
Data: < f f > 00 66 B4 66 8F 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000028F66B40A50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x0000028F66B455C0, 16 bytes long.
Data: < e f > D8 65 B4 66 8F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000028F66B45CA0, 16 bytes long.
Data: < e f > B0 65 B4 66 8F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000028F66B45CF0, 16 bytes long.
Data: < e f > 88 65 B4 66 8F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000028F66B45C50, 16 bytes long.
Data: <`e f > 60 65 B4 66 8F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000028F66B447A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000028F66B45E30, 16 bytes long.
Data: <( f > 28 07 B3 66 8F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000028F66B41410, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000028F66B45840, 16 bytes long.
Data: < f > 00 07 B3 66 8F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000028F66B45B60, 16 bytes long.
Data: < f > D8 06 B3 66 8F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000028F66B46060, 16 bytes long.
Data: < f > B0 06 B3 66 8F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000028F66B46010, 16 bytes long.
Data: < f > 88 06 B3 66 8F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000028F66B461A0, 16 bytes long.
Data: <` f > 60 06 B3 66 8F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000028F66B459D0, 16 bytes long.
Data: <8 f > 38 06 B3 66 8F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000028F66B41290, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000028F66B45FC0, 16 bytes long.
Data: < f > 10 06 B3 66 8F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000028F66B30610, 320 bytes long.
Data: < _ f f > C0 5F B4 66 8F 02 00 00 90 12 B4 66 8F 02 00 00
{275} normal block at 0x0000028F66B45980, 16 bytes long.
Data: <@e f > 40 65 B4 66 8F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000028F66B461F0, 16 bytes long.
Data: < e f > 18 65 B4 66 8F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000028F66B40F30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000028F66B45A70, 16 bytes long.
Data: < d f > F0 64 B4 66 8F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000028F66B413B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000028F66B45F20, 16 bytes long.
Data: <8d f > 38 64 B4 66 8F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000028F66B46150, 16 bytes long.
Data: < d f > 10 64 B4 66 8F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000028F66B45DE0, 16 bytes long.
Data: < c f > E8 63 B4 66 8F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000028F66B46240, 16 bytes long.
Data: < c f > C0 63 B4 66 8F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000028F66B45F70, 16 bytes long.
Data: < c f > 98 63 B4 66 8F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000028F66B45570, 16 bytes long.
Data: <pc f > 70 63 B4 66 8F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000028F66B45E80, 16 bytes long.
Data: < L f > 00 4C B4 66 8F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000028F66B44C00, 40 bytes long.
Data: < ^ f f > 80 5E B4 66 8F 02 00 00 90 F2 B2 66 8F 02 00 00
{261} normal block at 0x0000028F66B45340, 16 bytes long.
Data: <Pc f > 50 63 B4 66 8F 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000028F66B45ED0, 16 bytes long.
Data: <(c f > 28 63 B4 66 8F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000028F66B40930, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000028F66B45430, 16 bytes long.
Data: < c f > 00 63 B4 66 8F 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000028F66B46300, 992 bytes long.
Data: <0T f 0 f > 30 54 B4 66 8F 02 00 00 30 09 B4 66 8F 02 00 00
{93} normal block at 0x0000028F66B411D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000028F66B3DBA0, 16 bytes long.
Data: <pL f > 70 4C B4 66 8F 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000028F66B44C70, 40 bytes long.
Data: < f f > A0 DB B3 66 8F 02 00 00 D0 11 B4 66 8F 02 00 00
{70} normal block at 0x0000028F66B3D510, 16 bytes long.
Data: < H^ > 80 EA 48 5E F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000028F66B3D470, 16 bytes long.
Data: <@ H^ > 40 E9 48 5E F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000028F66B3D420, 16 bytes long.
Data: < WE^ > F8 57 45 5E F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000028F66B3DD80, 16 bytes long.
Data: < WE^ > D8 57 45 5E F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000028F66B3D8D0, 16 bytes long.
Data: <P E^ > 50 04 45 5E F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000028F66B3DA10, 16 bytes long.
Data: <0 E^ > 30 04 45 5E F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000028F66B3D1F0, 16 bytes long.
Data: < E^ > E0 02 45 5E F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000028F66B3D1A0, 16 bytes long.
Data: < E^ > 10 04 45 5E F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000028F66B3DC90, 16 bytes long.
Data: <p E^ > 70 04 45 5E F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000028F66B3D880, 16 bytes long.
Data: < C^ > 18 C0 43 5E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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