Task 38607344

Name CDK2_A07_A10_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND1356_2
Workunit 31560756
Created 14 Apr 2026, 9:22:40 UTC
Sent 14 Apr 2026, 9:22:54 UTC
Report deadline 19 Apr 2026, 9:22:54 UTC
Received 14 Apr 2026, 22:30:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651568
Run time 5 hours 19 min 36 sec
CPU time 5 hours 11 min 20 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 806.86 MB
Peak swap size 7.05 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:10:46 (43444): wrapper (7.9.26016): starting
12:10:46 (43444): 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
12:10:47 (43444): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:10:47 (43444): 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.
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
17:29:41 (43444): C:/Windows/system32/cmd.exe exited; CPU time 18680.968750
17:29:41 (43444): 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: 370764101 bytes.
Dumping objects ->
{3835238} normal block at 0x00000247559DD730, 48 bytes long.
 Data: <PATH=E:\BIONIC_D> 50 41 54 48 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
{3835227} normal block at 0x0000024755A77140, 32 bytes long.
 Data: <HOME=E:\BIONIC_D> 48 4F 4D 45 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
{3835216} normal block at 0x0000024755A770E0, 32 bytes long.
 Data: <TMP=E:\BIONIC_DA> 54 4D 50 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 41 
{3835205} normal block at 0x0000024755A77080, 32 bytes long.
 Data: <TEMP=E:\BIONIC_D> 54 45 4D 50 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
{3835194} normal block at 0x0000024755A772C0, 32 bytes long.
 Data: <TMPDIR=E:\BIONIC> 54 4D 50 44 49 52 3D 45 3A 5C 42 49 4F 4E 49 43 
{3835163} normal block at 0x00000247559DCAF0, 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) : {3835150} normal block at 0x0000024753D6DCD0, 8 bytes long.
 Data: <   TG   > 00 00 15 54 47 02 00 00 
{3833965} normal block at 0x0000024753D6E0E0, 8 bytes long.
 Data: <@&#230;&#147;UG   > 40 E6 93 55 47 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000024753D60CD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000024753D61E80, 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 0x0000024753D76900, 16 bytes long.
 Data: <&#216;m&#215;SG           > D8 6D D7 53 47 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024753D76130, 16 bytes long.
 Data: <&#176;m&#215;SG           > B0 6D D7 53 47 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024753D70060, 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 0x0000024753D75FA0, 16 bytes long.
 Data: < m&#215;SG           > 88 6D D7 53 47 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024753D75F50, 16 bytes long.
 Data: <`m&#215;SG           > 60 6D D7 53 47 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024753D75F00, 16 bytes long.
 Data: <8m&#215;SG           > 38 6D D7 53 47 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024753D75EB0, 16 bytes long.
 Data: < m&#215;SG           > 10 6D D7 53 47 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024753D73F80, 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 0x0000024753D76950, 16 bytes long.
 Data: <&#216;&#254;&#213;SG           > D8 FE D5 53 47 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024753D70000, 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 0x0000024753D768B0, 16 bytes long.
 Data: <&#176;&#254;&#213;SG           > B0 FE D5 53 47 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024753D75E10, 16 bytes long.
 Data: < &#254;&#213;SG           > 88 FE D5 53 47 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024753D75DC0, 16 bytes long.
 Data: <`&#254;&#213;SG           > 60 FE D5 53 47 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024753D76400, 16 bytes long.
 Data: <8&#254;&#213;SG           > 38 FE D5 53 47 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024753D763B0, 16 bytes long.
 Data: < &#254;&#213;SG           > 10 FE D5 53 47 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024753D76860, 16 bytes long.
 Data: <&#232;&#253;&#213;SG           > E8 FD D5 53 47 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024753D6FC40, 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 0x0000024753D75BE0, 16 bytes long.
 Data: <&#192;&#253;&#213;SG           > C0 FD D5 53 47 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024753D5FDC0, 320 bytes long.
 Data: <&#224;[&#215;SG   @&#252;&#214;SG   > E0 5B D7 53 47 02 00 00 40 FC D6 53 47 02 00 00 
{278} normal block at 0x0000024753D760E0, 16 bytes long.
 Data: <&#240;l&#215;SG           > F0 6C D7 53 47 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024753D75D70, 16 bytes long.
 Data: <&#200;l&#215;SG           > C8 6C D7 53 47 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024753D6FA60, 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 0x0000024753D762C0, 16 bytes long.
 Data: <&#160;l&#215;SG           > A0 6C D7 53 47 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024753D6FBE0, 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 0x0000024753D75C80, 16 bytes long.
 Data: <&#232;k&#215;SG           > E8 6B D7 53 47 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024753D76720, 16 bytes long.
 Data: <&#192;k&#215;SG           > C0 6B D7 53 47 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024753D767C0, 16 bytes long.
 Data: < k&#215;SG           > 98 6B D7 53 47 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024753D75D20, 16 bytes long.
 Data: <pk&#215;SG           > 70 6B D7 53 47 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024753D76810, 16 bytes long.
 Data: <Hk&#215;SG           > 48 6B D7 53 47 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024753D76360, 16 bytes long.
 Data: < k&#215;SG           > 20 6B D7 53 47 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024753D769A0, 16 bytes long.
 Data: <&#208;@&#215;SG           > D0 40 D7 53 47 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024753D740D0, 40 bytes long.
 Data: <&#160;i&#215;SG   &#240;&#202; UG   > A0 69 D7 53 47 02 00 00 F0 CA 9D 55 47 02 00 00 
{264} normal block at 0x0000024753D76310, 16 bytes long.
 Data: < k&#215;SG           > 00 6B D7 53 47 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024753D75E60, 16 bytes long.
 Data: <&#216;j&#215;SG           > D8 6A D7 53 47 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024753D703C0, 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 0x0000024753D76090, 16 bytes long.
 Data: <&#176;j&#215;SG           > B0 6A D7 53 47 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024753D76AB0, 992 bytes long.
 Data: < `&#215;SG   &#192; &#215;SG   > 90 60 D7 53 47 02 00 00 C0 03 D7 53 47 02 00 00 
{96} normal block at 0x0000024753D70420, 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 0x0000024753D6E220, 16 bytes long.
 Data: < B&#215;SG           > 90 42 D7 53 47 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000024753D74290, 40 bytes long.
 Data: < &#226;&#214;SG     &#215;SG   > 20 E2 D6 53 47 02 00 00 20 04 D7 53 47 02 00 00 
{73} normal block at 0x0000024753D6D730, 16 bytes long.
 Data: < &#234;&#137;^&#246;           > 80 EA 89 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000024753D6D820, 16 bytes long.
 Data: <@&#233;&#137;^&#246;           > 40 E9 89 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024753D6D6E0, 16 bytes long.
 Data: <&#248;W&#134;^&#246;           > F8 57 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024753D6D640, 16 bytes long.
 Data: <&#216;W&#134;^&#246;           > D8 57 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024753D6D5F0, 16 bytes long.
 Data: <P &#134;^&#246;           > 50 04 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024753D6E270, 16 bytes long.
 Data: <0 &#134;^&#246;           > 30 04 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024753D6DC80, 16 bytes long.
 Data: <&#224; &#134;^&#246;           > E0 02 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024753D6E090, 16 bytes long.
 Data: <  &#134;^&#246;           > 10 04 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024753D6DB90, 16 bytes long.
 Data: <p &#134;^&#246;           > 70 04 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024753D6D550, 16 bytes long.
 Data: < &#192;&#132;^&#246;           > 18 C0 84 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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