Task 38620462
| Name | CDK2_A08_A13_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND5084_2 |
| Workunit | 31560772 |
| Created | 19 Apr 2026, 8:47:42 UTC |
| Sent | 19 Apr 2026, 8:47:49 UTC |
| Report deadline | 24 Apr 2026, 8:47:49 UTC |
| Received | 20 Apr 2026, 12:26:47 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 630626 |
| Run time | 4 hours 0 min 57 sec |
| CPU time | 4 hours 0 min 57 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 40,330.14 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 798.66 MB |
| Peak swap size | 5.57 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:37:07 (16240): wrapper (7.9.26016): starting
06:37:07 (16240): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
06:37:08 (16240): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:37:08 (16240): 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\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\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835488} normal block at 0x0000027F792DDC90, 8 bytes long.
Data: < y > 00 00 81 79 7F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000027F792CDBD0, 1080 bytes long.
Data: < b > A4 62 00 00 CD CD CD CD B8 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000027F792D1B00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:54:02 (27220): wrapper (7.9.26016): starting
09:54:02 (27220): 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\0\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
11:18:39 (27220): C:/Windows/system32/cmd.exe exited; CPU time 4840.312500
11:18:39 (27220): 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: 97595716 bytes.
Dumping objects ->
{1921} normal block at 0x00000119C07F6D20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1910} normal block at 0x00000119C07F6A10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1899} normal block at 0x00000119C07F6930, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1888} normal block at 0x00000119C07F68C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1877} normal block at 0x00000119C07F6CB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1846} normal block at 0x00000119C07DC570, 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) : {1833} normal block at 0x00000119C07F7160, 8 bytes long.
Data: < > 00 00 DE C0 19 01 00 00
{306} normal block at 0x00000119C07F75C0, 8 bytes long.
Data: <` > 60 83 7F C0 19 01 00 00
{297} normal block at 0x00000119C07E1F10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000119C07F78E0, 16 bytes long.
Data: <h > 68 82 7F C0 19 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000119C07F7570, 16 bytes long.
Data: <@ > 40 82 7F C0 19 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000119C07F09F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x00000119C07F7070, 16 bytes long.
Data: < > 18 82 7F C0 19 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000119C07F74D0, 16 bytes long.
Data: < > F0 81 7F C0 19 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000119C07F7480, 16 bytes long.
Data: < > C8 81 7F C0 19 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000119C07F7430, 16 bytes long.
Data: < > A0 81 7F C0 19 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000119C07F6850, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000119C07F7610, 16 bytes long.
Data: <8 } > 38 F7 7D C0 19 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000119C07F12F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000119C07F7D40, 16 bytes long.
Data: < } > 10 F7 7D C0 19 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000119C07F7020, 16 bytes long.
Data: < } > E8 F6 7D C0 19 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000119C07F7CF0, 16 bytes long.
Data: < } > C0 F6 7D C0 19 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000119C07F7E80, 16 bytes long.
Data: < } > 98 F6 7D C0 19 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000119C07F73E0, 16 bytes long.
Data: <p } > 70 F6 7D C0 19 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000119C07F7C00, 16 bytes long.
Data: <H } > 48 F6 7D C0 19 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000119C07F0C90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000119C07F7980, 16 bytes long.
Data: < } > 20 F6 7D C0 19 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000119C07DF620, 320 bytes long.
Data: < y > 80 79 7F C0 19 01 00 00 90 0C 7F C0 19 01 00 00
{276} normal block at 0x00000119C07F7520, 16 bytes long.
Data: < > 80 81 7F C0 19 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000119C07F7390, 16 bytes long.
Data: <X > 58 81 7F C0 19 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000119C07F1590, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000119C07F6FD0, 16 bytes long.
Data: <0 > 30 81 7F C0 19 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000119C07F0D50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000119C07F77F0, 16 bytes long.
Data: <x > 78 80 7F C0 19 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000119C07F7E30, 16 bytes long.
Data: <P > 50 80 7F C0 19 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000119C07F7930, 16 bytes long.
Data: <( > 28 80 7F C0 19 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000119C07F7B60, 16 bytes long.
Data: < > 00 80 7F C0 19 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000119C07F76B0, 16 bytes long.
Data: < > D8 7F 7F C0 19 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000119C07F7CA0, 16 bytes long.
Data: < > B0 7F 7F C0 19 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000119C07F7340, 16 bytes long.
Data: < m > 90 6D 7F C0 19 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000119C07F6D90, 40 bytes long.
Data: <@s p } > 40 73 7F C0 19 01 00 00 70 C5 7D C0 19 01 00 00
{262} normal block at 0x00000119C07F7250, 16 bytes long.
Data: < > 90 7F 7F C0 19 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000119C07F7110, 16 bytes long.
Data: <h > 68 7F 7F C0 19 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000119C07F0F90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000119C07F7200, 16 bytes long.
Data: <@ > 40 7F 7F C0 19 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000119C07F7F40, 992 bytes long.
Data: < r > 00 72 7F C0 19 01 00 00 90 0F 7F C0 19 01 00 00
{94} normal block at 0x00000119C07F1110, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000119C07EF1F0, 16 bytes long.
Data: <` } > 60 E8 7D C0 19 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000119C07DE860, 40 bytes long.
Data: < ~ > F0 F1 7E C0 19 01 00 00 10 11 7F C0 19 01 00 00
{71} normal block at 0x00000119C07EED40, 16 bytes long.
Data: < R > 80 EA 20 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000119C07EEBB0, 16 bytes long.
Data: <@ R > 40 E9 20 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000119C07EECF0, 16 bytes long.
Data: < W R > F8 57 1D 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000119C07EF380, 16 bytes long.
Data: < W R > D8 57 1D 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000119C07EE7F0, 16 bytes long.
Data: <P R > 50 04 1D 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000119C07EF330, 16 bytes long.
Data: <0 R > 30 04 1D 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000119C07EEA20, 16 bytes long.
Data: < R > E0 02 1D 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000119C07EF0B0, 16 bytes long.
Data: < R > 10 04 1D 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000119C07EE9D0, 16 bytes long.
Data: <p R > 70 04 1D 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000119C07EE980, 16 bytes long.
Data: < R > 18 C0 1B 52 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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