Task 38608306

Name	CDK2_A03_A01_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-1-6-RND4090_0
Workunit	31561695
Created	14 Apr 2026, 15:31:02 UTC
Sent	14 Apr 2026, 15:34:08 UTC
Report deadline	19 Apr 2026, 15:34:08 UTC
Received	15 Apr 2026, 21:14:35 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	651568
Run time	9 hours 47 min 5 sec
CPU time	9 hours 41 min 6 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	31,237.10 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	833.24 MB
Peak swap size	7.04 GB
Peak disk usage	3.94 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:28:57 (41532): wrapper (7.9.26016): starting
01:28:57 (41532): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A01_0.pdb
QB_A03_A01_0.xml
QB_A03_A01.inpcrd
QB_A03_A01_input.yaml
QB_A03_A01.pdb
QB_A03_A01.prmtop
QB_A03_A01_sys.xml
run.bat
run.sh
01:28:59 (41532): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:28:59 (41532): 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 'E:\BIONIC_DATA\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 'E:\BIONIC_DATA\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) : {3835150} normal block at 0x000001FE7DAAD9F0, 8 bytes long.
 Data: <   }    > 00 00 EE 7D FE 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000001FE7F765410, 1080 bytes long.
 Data: <d               > 64 95 00 00 CD CD CD CD A0 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001FE7DAA16F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
02:57:01 (21268): wrapper (7.9.26016): starting
02:57:01 (21268): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BIONIC_DATA\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1493} normal block at 0x000002E1D9AE5D20, 8 bytes long.
 Data: <        > 00 00 00 DA E1 02 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000002E1D9AE6ED0, 1080 bytes long.
 Data: <                > FC AA 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
Object dump complete.
10:54:26 (42924): wrapper (7.9.26016): starting
10:54:26 (42924): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BIONIC_DATA\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
16:14:08 (42924): C:/Windows/system32/cmd.exe exited; CPU time 19055.515625
16:14:08 (42924): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 371157240 bytes.
Dumping objects ->
{1581} normal block at 0x000001F6111243D0, 48 bytes long.
 Data: <PATH=E:\BIONIC_D> 50 41 54 48 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
{1570} normal block at 0x000001F611120060, 32 bytes long.
 Data: <HOME=E:\BIONIC_D> 48 4F 4D 45 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
{1559} normal block at 0x000001F6111200C0, 32 bytes long.
 Data: <TMP=E:\BIONIC_DA> 54 4D 50 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 41 
{1548} normal block at 0x000001F61111FA60, 32 bytes long.
 Data: <TEMP=E:\BIONIC_D> 54 45 4D 50 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
{1537} normal block at 0x000001F61111FD00, 32 bytes long.
 Data: <TMPDIR=E:\BIONIC> 54 4D 50 44 49 52 3D 45 3A 5C 42 49 4F 4E 49 43 
{1506} normal block at 0x000001F611123F00, 48 bytes long.
 Data: <PATH=E:\BIONIC_D> 50 41 54 48 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
..\api\boinc_api.cpp(309) : {1493} normal block at 0x000001F611125BF0, 8 bytes long.
 Data: <  ]     > 00 00 5D 11 F6 01 00 00 
{308} normal block at 0x000001F611125EC0, 8 bytes long.
 Data: <0o      > 30 6F 12 11 F6 01 00 00 
{299} normal block at 0x000001F611112A40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001F611125C40, 16 bytes long.
 Data: <8n              > 38 6E 12 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F611125F60, 16 bytes long.
 Data: < n              > 10 6E 12 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F61111FB20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001F611125BA0, 16 bytes long.
 Data: < m              > E8 6D 12 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F611125F10, 16 bytes long.
 Data: < m              > C0 6D 12 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F6111261E0, 16 bytes long.
 Data: < m              > 98 6D 12 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F611125C90, 16 bytes long.
 Data: <pm              > 70 6D 12 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F611124590, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001F611126190, 16 bytes long.
 Data: < -              > 08 2D 11 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F611120660, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001F611126550, 16 bytes long.
 Data: < ,              > E0 2C 11 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F611126960, 16 bytes long.
 Data: < ,              > B8 2C 11 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F611126780, 16 bytes long.
 Data: < ,              > 90 2C 11 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F611125DD0, 16 bytes long.
 Data: <h,              > 68 2C 11 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F611126500, 16 bytes long.
 Data: <@,              > 40 2C 11 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F611126730, 16 bytes long.
 Data: < ,              > 18 2C 11 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F61111FF40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001F6111264B0, 16 bytes long.
 Data: < +              > F0 2B 11 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F611112BF0, 320 bytes long.
 Data: < d      @       > B0 64 12 11 F6 01 00 00 40 FF 11 11 F6 01 00 00 
{278} normal block at 0x000001F611125E20, 16 bytes long.
 Data: <Pm              > 50 6D 12 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F611125D80, 16 bytes long.
 Data: <(m              > 28 6D 12 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F61111FD60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001F611126230, 16 bytes long.
 Data: < m              > 00 6D 12 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F61111F9A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001F611125B50, 16 bytes long.
 Data: <Hl              > 48 6C 12 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F6111262D0, 16 bytes long.
 Data: < l              > 20 6C 12 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F611126870, 16 bytes long.
 Data: < k              > F8 6B 12 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F611125D30, 16 bytes long.
 Data: < k              > D0 6B 12 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F6111263C0, 16 bytes long.
 Data: < k              > A8 6B 12 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F611126460, 16 bytes long.
 Data: < k              > 80 6B 12 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F611126000, 16 bytes long.
 Data: < F              > 00 46 12 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F611124600, 40 bytes long.
 Data: < `       ?      > 00 60 12 11 F6 01 00 00 00 3F 12 11 F6 01 00 00 
{264} normal block at 0x000001F611125E70, 16 bytes long.
 Data: <`k              > 60 6B 12 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F611126370, 16 bytes long.
 Data: <8k              > 38 6B 12 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F61111FE20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001F6111267D0, 16 bytes long.
 Data: < k              > 10 6B 12 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F611126B10, 992 bytes long.
 Data: < g              > D0 67 12 11 F6 01 00 00 20 FE 11 11 F6 01 00 00 
{96} normal block at 0x000001F61111FC40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001F61111E0A0, 16 bytes long.
 Data: <`C              > 60 43 12 11 F6 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001F611124360, 40 bytes long.
 Data: <        @       > A0 E0 11 11 F6 01 00 00 40 FC 11 11 F6 01 00 00 
{73} normal block at 0x000001F61111DC90, 16 bytes long.
 Data: <   ^            > 80 EA 89 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F61111DEC0, 16 bytes long.
 Data: <@  ^            > 40 E9 89 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F61111DDD0, 16 bytes long.
 Data: < W ^            > F8 57 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F61111DE20, 16 bytes long.
 Data: < W ^            > D8 57 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F61111D8D0, 16 bytes long.
 Data: <P  ^            > 50 04 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F61111DC40, 16 bytes long.
 Data: <0  ^            > 30 04 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F61111D970, 16 bytes long.
 Data: <   ^            > E0 02 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F61111E3C0, 16 bytes long.
 Data: <   ^            > 10 04 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F61111DB50, 16 bytes long.
 Data: <p  ^            > 70 04 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F61111DD80, 16 bytes long.
 Data: <   ^            > 18 C0 84 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>