Task 38607224
| Name | CDK2_A13_A04_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND4458_1 |
| Workunit | 31560805 |
| Created | 14 Apr 2026, 8:52:54 UTC |
| Sent | 14 Apr 2026, 8:53:16 UTC |
| Report deadline | 19 Apr 2026, 8:53:16 UTC |
| Received | 16 Apr 2026, 13:00:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 535578 |
| Run time | 13 hours 21 min 6 sec |
| CPU time | 13 hours 1 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 3,942.84 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 719.95 MB |
| Peak swap size | 5.32 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:54:42 (25208): wrapper (7.9.26016): starting
09:54:42 (25208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A04_0.pdb
QB_A13_A04_0.xml
QB_A13_A04.inpcrd
QB_A13_A04_input.yaml
QB_A13_A04.pdb
QB_A13_A04.prmtop
QB_A13_A04_sys.xml
run.bat
run.sh
09:54:44 (25208): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:54:44 (25208): 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 'G:\Settings\BOINC\slots\13\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 'G:\Settings\BOINC\slots\13\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.
09:50:24 (26704): wrapper (7.9.26016): starting
09:50:24 (26704): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file G:\Settings\BOINC\slots\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
15:29:38 (27852): wrapper (7.9.26016): starting
15:29:38 (27852): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file G:\Settings\BOINC\slots\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
10:33:32 (7912): wrapper (7.9.26016): starting
10:33:32 (7912): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file G:\Settings\BOINC\slots\13\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
14:00:08 (7912): C:/Windows/system32/cmd.exe exited; CPU time 11740.953125
14:00:08 (7912): called boinc_finish(0)
0 bytes in 0 Free Blocks.
358 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: 249355127 bytes.
Dumping objects ->
{1624} normal block at 0x0000013319394080, 48 bytes long.
Data: <PATH=G:\Settings> 50 41 54 48 3D 47 3A 5C 53 65 74 74 69 6E 67 73
{1613} normal block at 0x0000013319392260, 32 bytes long.
Data: <HOME=G:\Settings> 48 4F 4D 45 3D 47 3A 5C 53 65 74 74 69 6E 67 73
{1602} normal block at 0x00000133193919C0, 32 bytes long.
Data: <TMP=G:\Settings\> 54 4D 50 3D 47 3A 5C 53 65 74 74 69 6E 67 73 5C
{1591} normal block at 0x0000013319392860, 32 bytes long.
Data: <TEMP=G:\Settings> 54 45 4D 50 3D 47 3A 5C 53 65 74 74 69 6E 67 73
{1580} normal block at 0x0000013319394550, 48 bytes long.
Data: <TMPDIR=G:\Settin> 54 4D 50 44 49 52 3D 47 3A 5C 53 65 74 74 69 6E
{1549} normal block at 0x00000133193946A0, 48 bytes long.
Data: <PATH=G:\Settings> 50 41 54 48 3D 47 3A 5C 53 65 74 74 69 6E 67 73
{1538} normal block at 0x00000133193832C0, 83 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) : {1535} normal block at 0x00000133193982E0, 8 bytes long.
Data: < 6 3 > 00 00 36 19 33 01 00 00
{916} normal block at 0x0000013319383110, 83 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{312} normal block at 0x0000013319398880, 8 bytes long.
Data: < 9 3 > 90 8F 39 19 33 01 00 00
{303} normal block at 0x0000013319383230, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x0000013319398240, 16 bytes long.
Data: < 9 3 > 98 8E 39 19 33 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000013319398560, 16 bytes long.
Data: <p 9 3 > 70 8E 39 19 33 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000133193928C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x0000013319398B00, 16 bytes long.
Data: <H 9 3 > 48 8E 39 19 33 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000133193981A0, 16 bytes long.
Data: < 9 3 > 20 8E 39 19 33 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000133193989C0, 16 bytes long.
Data: < 9 3 > F8 8D 39 19 33 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000013319398970, 16 bytes long.
Data: < 9 3 > D0 8D 39 19 33 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000013319394320, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x0000013319397D90, 16 bytes long.
Data: <h 8 3 > 68 08 38 19 33 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000013319392080, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x0000013319398740, 16 bytes long.
Data: <@ 8 3 > 40 08 38 19 33 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000013319397CF0, 16 bytes long.
Data: < 8 3 > 18 08 38 19 33 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000013319398420, 16 bytes long.
Data: < 8 3 > F0 07 38 19 33 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000013319397C00, 16 bytes long.
Data: < 8 3 > C8 07 38 19 33 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000013319398060, 16 bytes long.
Data: < 8 3 > A0 07 38 19 33 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000013319398830, 16 bytes long.
Data: <x 8 3 > 78 07 38 19 33 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000013319391AE0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x0000013319398AB0, 16 bytes long.
Data: <P 8 3 > 50 07 38 19 33 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000013319380750, 320 bytes long.
Data: < 9 3 9 3 > B0 8A 39 19 33 01 00 00 E0 1A 39 19 33 01 00 00
{282} normal block at 0x0000013319398290, 16 bytes long.
Data: < 9 3 > B0 8D 39 19 33 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000133193986A0, 16 bytes long.
Data: < 9 3 > 88 8D 39 19 33 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000013319392020, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x0000013319398A60, 16 bytes long.
Data: <` 9 3 > 60 8D 39 19 33 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000013319391C60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x00000133193986F0, 16 bytes long.
Data: < 9 3 > A8 8C 39 19 33 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000013319398380, 16 bytes long.
Data: < 9 3 > 80 8C 39 19 33 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000013319398010, 16 bytes long.
Data: <X 9 3 > 58 8C 39 19 33 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000013319397ED0, 16 bytes long.
Data: <0 9 3 > 30 8C 39 19 33 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000133193988D0, 16 bytes long.
Data: < 9 3 > 08 8C 39 19 33 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000013319397C50, 16 bytes long.
Data: < 9 3 > E0 8B 39 19 33 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000013319398150, 16 bytes long.
Data: < @9 3 > 10 40 39 19 33 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000013319394010, 40 bytes long.
Data: <P 9 3 F9 3 > 50 81 39 19 33 01 00 00 A0 46 39 19 33 01 00 00
{268} normal block at 0x0000013319398920, 16 bytes long.
Data: < 9 3 > C0 8B 39 19 33 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000133193981F0, 16 bytes long.
Data: < 9 3 > 98 8B 39 19 33 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000013319391A80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x0000013319397F20, 16 bytes long.
Data: <p 9 3 > 70 8B 39 19 33 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000013319398B70, 992 bytes long.
Data: < 9 3 9 3 > 20 7F 39 19 33 01 00 00 80 1A 39 19 33 01 00 00
{100} normal block at 0x0000013319391FC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000001331938C4D0, 16 bytes long.
Data: <`A9 3 > 60 41 39 19 33 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000013319394160, 40 bytes long.
Data: < 8 3 9 3 > D0 C4 38 19 33 01 00 00 C0 1F 39 19 33 01 00 00
{77} normal block at 0x000001331938D240, 16 bytes long.
Data: < k > 80 EA 84 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001331938CD40, 16 bytes long.
Data: <@ k > 40 E9 84 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001331938C7A0, 16 bytes long.
Data: < W k > F8 57 81 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001331938C890, 16 bytes long.
Data: < W k > D8 57 81 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001331938CDE0, 16 bytes long.
Data: <P k > 50 04 81 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001331938CA20, 16 bytes long.
Data: <0 k > 30 04 81 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001331938CC00, 16 bytes long.
Data: < k > E0 02 81 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001331938CE80, 16 bytes long.
Data: < k > 10 04 81 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001331938CFC0, 16 bytes long.
Data: <p k > 70 04 81 6B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001331938CF20, 16 bytes long.
Data: < k > 18 C0 7F 6B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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