Task 38614893
| Name | CDK2_A10_A01_r0_5-QUICO_ATM_OpenFF_CDK2-5-6-RND6880_0 |
| Workunit | 31567242 |
| Created | 17 Apr 2026, 13:54:15 UTC |
| Sent | 17 Apr 2026, 13:58:11 UTC |
| Report deadline | 22 Apr 2026, 13:58:11 UTC |
| Received | 18 Apr 2026, 23:15:06 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 613730 |
| Run time | 4 hours 57 min 1 sec |
| CPU time | 4 hours 40 min 48 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 58,715.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 826.84 MB |
| Peak swap size | 10.18 GB |
| Peak disk usage | 3.14 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:26:11 (17284): wrapper (7.9.26016): starting
18:26:11 (17284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A01_0.pdb
QB_A10_A01_0.xml
QB_A10_A01.inpcrd
QB_A10_A01_input.yaml
QB_A10_A01.pdb
QB_A10_A01.prmtop
QB_A10_A01_sys.xml
run.bat
run.sh
18:26:13 (17284): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:26:13 (17284): 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) : {3835635} normal block at 0x00000263CECADC00, 8 bytes long.
Data: < c > 00 00 C4 CE 63 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833978} normal block at 0x00000263CECA2140, 1080 bytes long.
Data: <p > 70 89 00 00 CD CD CD CD A8 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {321} normal block at 0x00000263CECA5CA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:45:08 (41316): wrapper (7.9.26016): starting
22:45:08 (41316): 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
01:13:33 (41316): C:/Windows/system32/cmd.exe exited; CPU time 8109.640625
01:13:33 (41316): 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: 181188628 bytes.
Dumping objects ->
{2059} normal block at 0x000001ED599550C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{2048} normal block at 0x000001ED59954B10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{2037} normal block at 0x000001ED59954BF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{2026} normal block at 0x000001ED59954C60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{2015} normal block at 0x000001ED59954F70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1984} normal block at 0x000001ED59943F80, 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) : {1971} normal block at 0x000001ED5995A8C0, 8 bytes long.
Data: < Y > 00 00 8C 59 ED 01 00 00
{315} normal block at 0x000001ED5995A0A0, 8 bytes long.
Data: < Y > F0 94 95 59 ED 01 00 00
{306} normal block at 0x000001ED599459C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{305} normal block at 0x000001ED5995A910, 16 bytes long.
Data: <8 Y > 38 AE 95 59 ED 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001ED5995A870, 16 bytes long.
Data: < Y > 10 AE 95 59 ED 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001ED59953000, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{302} normal block at 0x000001ED5995A280, 16 bytes long.
Data: < Y > E8 AD 95 59 ED 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001ED5995A140, 16 bytes long.
Data: < Y > C0 AD 95 59 ED 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001ED5995A050, 16 bytes long.
Data: < Y > 98 AD 95 59 ED 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001ED5995A730, 16 bytes long.
Data: <p Y > 70 AD 95 59 ED 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001ED59954CD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{297} normal block at 0x000001ED5995A000, 16 bytes long.
Data: < Y > A8 17 94 59 ED 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001ED599535A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{295} normal block at 0x000001ED5995A6E0, 16 bytes long.
Data: < Y > 80 17 94 59 ED 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001ED5995A230, 16 bytes long.
Data: <X Y > 58 17 94 59 ED 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001ED5995A1E0, 16 bytes long.
Data: <0 Y > 30 17 94 59 ED 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001ED5995A7D0, 16 bytes long.
Data: < Y > 08 17 94 59 ED 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001ED5995A190, 16 bytes long.
Data: < Y > E0 16 94 59 ED 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001ED59959F60, 16 bytes long.
Data: < Y > B8 16 94 59 ED 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001ED59953660, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{287} normal block at 0x000001ED5995AA00, 16 bytes long.
Data: < Y > 90 16 94 59 ED 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001ED59941690, 320 bytes long.
Data: < Y `6 Y > 00 AA 95 59 ED 01 00 00 60 36 95 59 ED 01 00 00
{285} normal block at 0x000001ED59959FB0, 16 bytes long.
Data: <P Y > 50 AD 95 59 ED 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001ED5995A690, 16 bytes long.
Data: <( Y > 28 AD 95 59 ED 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001ED59953120, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{282} normal block at 0x000001ED5995A5F0, 16 bytes long.
Data: < Y > 00 AD 95 59 ED 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001ED59953480, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{280} normal block at 0x000001ED5995A0F0, 16 bytes long.
Data: <H Y > 48 AC 95 59 ED 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001ED5995A500, 16 bytes long.
Data: < Y > 20 AC 95 59 ED 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001ED5995A960, 16 bytes long.
Data: < Y > F8 AB 95 59 ED 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001ED5995A780, 16 bytes long.
Data: < Y > D0 AB 95 59 ED 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001ED59959F10, 16 bytes long.
Data: < Y > A8 AB 95 59 ED 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001ED5995A820, 16 bytes long.
Data: < Y > 80 AB 95 59 ED 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001ED59959E20, 16 bytes long.
Data: <PP Y > 50 50 95 59 ED 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001ED59955050, 40 bytes long.
Data: < Y ? Y > 20 9E 95 59 ED 01 00 00 80 3F 94 59 ED 01 00 00
{271} normal block at 0x000001ED5995A370, 16 bytes long.
Data: <` Y > 60 AB 95 59 ED 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001ED5995A460, 16 bytes long.
Data: <8 Y > 38 AB 95 59 ED 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001ED59953900, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{268} normal block at 0x000001ED5995A320, 16 bytes long.
Data: < Y > 10 AB 95 59 ED 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001ED5995AB10, 992 bytes long.
Data: < Y 9 Y > 20 A3 95 59 ED 01 00 00 00 39 95 59 ED 01 00 00
{103} normal block at 0x000001ED59952D00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{102} normal block at 0x000001ED5994DB90, 16 bytes long.
Data: <@M Y > 40 4D 95 59 ED 01 00 00 00 00 00 00 00 00 00 00
{101} normal block at 0x000001ED59954D40, 40 bytes long.
Data: < Y - Y > 90 DB 94 59 ED 01 00 00 00 2D 95 59 ED 01 00 00
{80} normal block at 0x000001ED5994D6E0, 16 bytes long.
Data: < + > 80 EA 2B 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001ED5994D410, 16 bytes long.
Data: <@ + > 40 E9 2B 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001ED5994D2D0, 16 bytes long.
Data: < W( > F8 57 28 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001ED5994DE60, 16 bytes long.
Data: < W( > D8 57 28 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001ED5994DA50, 16 bytes long.
Data: <P ( > 50 04 28 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001ED5994D280, 16 bytes long.
Data: <0 ( > 30 04 28 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001ED5994D0A0, 16 bytes long.
Data: < ( > E0 02 28 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001ED5994D730, 16 bytes long.
Data: < ( > 10 04 28 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001ED5994DC30, 16 bytes long.
Data: <p ( > 70 04 28 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001ED5994D960, 16 bytes long.
Data: < & > 18 C0 26 9E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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