Task 38621761
| Name | CDK2_A07_A10_r0_4-QUICO_ATM_OpenFF_CDK2-4-6-RND7303_0 |
| Workunit | 31572613 |
| Created | 20 Apr 2026, 11:16:42 UTC |
| Sent | 20 Apr 2026, 11:16:47 UTC |
| Report deadline | 25 Apr 2026, 11:16:47 UTC |
| Received | 23 Apr 2026, 11:33:40 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 594224 |
| Run time | 16 hours 27 min 12 sec |
| CPU time | 15 hours 49 min 28 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,879.88 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 726.94 MB |
| Peak swap size | 2.43 GB |
| Peak disk usage | 3.14 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:37:55 (8072): wrapper (7.9.26016): starting
05:37:55 (8072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A10_0.pdb
QB_A07_A10_0.xml
QB_A07_A10.inpcrd
QB_A07_A10_input.yaml
QB_A07_A10.pdb
QB_A07_A10.prmtop
QB_A07_A10_sys.xml
run.bat
run.sh
05:37:59 (8072): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:37:59 (8072): 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) : {3835102} normal block at 0x0000017407835EB0, 8 bytes long.
Data: < # t > 00 00 23 09 74 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x00000174093C2860, 1080 bytes long.
Data: < 0 > C4 1B 00 00 CD CD CD CD 30 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001740783AFF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:20:14 (5276): wrapper (7.9.26016): starting
09:20:14 (5276): 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
13:30:52 (5276): C:/Windows/system32/cmd.exe exited; CPU time 14511.437500
13:30:52 (5276): 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: 147668500 bytes.
Dumping objects ->
{1541} normal block at 0x000001A6C965A720, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x000001A6C965A800, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1519} normal block at 0x000001A6C965A790, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1508} normal block at 0x000001A6C965A640, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1497} normal block at 0x000001A6C965A9C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1466} normal block at 0x000001A6C964A960, 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) : {1453} normal block at 0x000001A6C9662790, 8 bytes long.
Data: < > 00 00 F3 CA A6 01 00 00
{300} normal block at 0x000001A6C9662BA0, 8 bytes long.
Data: <@9f > 40 39 66 C9 A6 01 00 00
{291} normal block at 0x000001A6C9651ED0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001A6C9663140, 16 bytes long.
Data: <H8f > 48 38 66 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A6C9662880, 16 bytes long.
Data: < 8f > 20 38 66 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A6C965CED0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001A6C96627E0, 16 bytes long.
Data: < 7f > F8 37 66 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A6C9662B50, 16 bytes long.
Data: < 7f > D0 37 66 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A6C9662EC0, 16 bytes long.
Data: < 7f > A8 37 66 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A6C9662600, 16 bytes long.
Data: < 7f > 80 37 66 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A6C965AD40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001A6C9662B00, 16 bytes long.
Data: < Yd > E8 59 64 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A6C965CB10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001A6C96630F0, 16 bytes long.
Data: < Yd > C0 59 64 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A6C9662A60, 16 bytes long.
Data: < Yd > 98 59 64 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A6C9662D30, 16 bytes long.
Data: <pYd > 70 59 64 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A6C9662AB0, 16 bytes long.
Data: <HYd > 48 59 64 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A6C9662FB0, 16 bytes long.
Data: < Yd > 20 59 64 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A6C96630A0, 16 bytes long.
Data: < Xd > F8 58 64 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A6C965D410, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001A6C9662E70, 16 bytes long.
Data: < Xd > D0 58 64 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A6C96458D0, 320 bytes long.
Data: <p.f e > 70 2E 66 C9 A6 01 00 00 10 D4 65 C9 A6 01 00 00
{270} normal block at 0x000001A6C9662560, 16 bytes long.
Data: <`7f > 60 37 66 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A6C9662A10, 16 bytes long.
Data: <87f > 38 37 66 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A6C965CFF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001A6C9662BF0, 16 bytes long.
Data: < 7f > 10 37 66 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A6C965D5F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001A6C9663050, 16 bytes long.
Data: <X6f > 58 36 66 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A6C96629C0, 16 bytes long.
Data: <06f > 30 36 66 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A6C96625B0, 16 bytes long.
Data: < 6f > 08 36 66 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A6C9662CE0, 16 bytes long.
Data: < 5f > E0 35 66 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A6C9662E20, 16 bytes long.
Data: < 5f > B8 35 66 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A6C9663460, 16 bytes long.
Data: < 5f > 90 35 66 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001A6C9662D80, 16 bytes long.
Data: < e > B0 A6 65 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001A6C965A6B0, 40 bytes long.
Data: < -f ` d > 80 2D 66 C9 A6 01 00 00 60 A9 64 C9 A6 01 00 00
{256} normal block at 0x000001A6C96634B0, 16 bytes long.
Data: <p5f > 70 35 66 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001A6C9662920, 16 bytes long.
Data: <H5f > 48 35 66 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001A6C965D3B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001A6C9662F10, 16 bytes long.
Data: < 5f > 20 35 66 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001A6C9663520, 992 bytes long.
Data: < /f e > 10 2F 66 C9 A6 01 00 00 B0 D3 65 C9 A6 01 00 00
{88} normal block at 0x000001A6C965D950, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001A6C9656170, 16 bytes long.
Data: < e > D0 AC 65 C9 A6 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001A6C965ACD0, 40 bytes long.
Data: <pae P e > 70 61 65 C9 A6 01 00 00 50 D9 65 C9 A6 01 00 00
{65} normal block at 0x000001A6C9655F40, 16 bytes long.
Data: < P > 80 EA C4 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A6C9656580, 16 bytes long.
Data: <@ P > 40 E9 C4 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A6C9655DB0, 16 bytes long.
Data: < W P > F8 57 C1 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A6C9656260, 16 bytes long.
Data: < W P > D8 57 C1 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A6C9655EF0, 16 bytes long.
Data: <P P > 50 04 C1 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001A6C9655860, 16 bytes long.
Data: <0 P > 30 04 C1 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001A6C9656670, 16 bytes long.
Data: < P > E0 02 C1 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001A6C9656120, 16 bytes long.
Data: < P > 10 04 C1 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001A6C9655D60, 16 bytes long.
Data: <p P > 70 04 C1 50 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001A6C96560D0, 16 bytes long.
Data: < P > 18 C0 BF 50 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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