Task 38612364

Name CDK2_A03_A13_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-3-6-RND8830_0
Workunit 31564982
Created 16 Apr 2026, 6:19:49 UTC
Sent 16 Apr 2026, 6:19:57 UTC
Report deadline 21 Apr 2026, 6:19:57 UTC
Received 16 Apr 2026, 22:03:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 5 hours 12 min 54 sec
CPU time 4 hours 51 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 850.50 MB
Peak swap size 13.22 GB
Peak disk usage 3.15 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:50:20 (30188): wrapper (7.9.26016): starting
18:50:20 (30188): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
18:50:21 (30188): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:50:21 (30188): 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:\Boinc\005\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:\Boinc\005\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
00:02:28 (30188): C:/Windows/system32/cmd.exe exited; CPU time 17479.578125
00:02:28 (30188): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 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: 589931251 bytes.
Dumping objects ->
{3835554} normal block at 0x0000020E2E260260, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835543} normal block at 0x0000020E2FF65C10, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x0000020E2FF653D0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835521} normal block at 0x0000020E2FF664B0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835510} normal block at 0x0000020E2FF66270, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835479} normal block at 0x0000020E2E2608F0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835468} normal block at 0x0000020E2E2CA7D0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835465} normal block at 0x0000020E2E25DE80, 8 bytes long.
 Data: <  !.    > 00 00 21 2E 0E 02 00 00 
{3834689} normal block at 0x0000020E2E2C9BA0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000020E2E25DFC0, 8 bytes long.
 Data: < &#215;$.    > 80 D7 24 2E 0E 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000020E2E250B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020E2E252440, 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 0x0000020E2E266250, 16 bytes long.
 Data: <8f&.            > 38 66 26 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020E2E265620, 16 bytes long.
 Data: < f&.            > 10 66 26 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020E2E261240, 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 0x0000020E2E265800, 16 bytes long.
 Data: <&#232;e&.            > E8 65 26 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020E2E266200, 16 bytes long.
 Data: <&#192;e&.            > C0 65 26 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020E2E2657B0, 16 bytes long.
 Data: < e&.            > 98 65 26 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020E2E265D00, 16 bytes long.
 Data: <pe&.            > 70 65 26 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020E2E2603B0, 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 0x0000020E2E265FD0, 16 bytes long.
 Data: <&#184; %.            > B8 07 25 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020E2E260B20, 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 0x0000020E2E2656C0, 16 bytes long.
 Data: <  %.            > 90 07 25 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020E2E266110, 16 bytes long.
 Data: <h %.            > 68 07 25 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020E2E265F80, 16 bytes long.
 Data: <@ %.            > 40 07 25 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020E2E265AD0, 16 bytes long.
 Data: <  %.            > 18 07 25 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020E2E2658A0, 16 bytes long.
 Data: <&#240; %.            > F0 06 25 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020E2E2661B0, 16 bytes long.
 Data: <&#200; %.            > C8 06 25 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020E2E261360, 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 0x0000020E2E266160, 16 bytes long.
 Data: <&#160; %.            > A0 06 25 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020E2E2506A0, 320 bytes long.
 Data: <`a&.    ` &.    > 60 61 26 2E 0E 02 00 00 60 13 26 2E 0E 02 00 00 
{276} normal block at 0x0000020E2E265CB0, 16 bytes long.
 Data: <Pe&.            > 50 65 26 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020E2E2653F0, 16 bytes long.
 Data: <(e&.            > 28 65 26 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020E2E261840, 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 0x0000020E2E265F30, 16 bytes long.
 Data: < e&.            > 00 65 26 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020E2E261300, 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 0x0000020E2E265C60, 16 bytes long.
 Data: <Hd&.            > 48 64 26 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020E2E265D50, 16 bytes long.
 Data: < d&.            > 20 64 26 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020E2E265C10, 16 bytes long.
 Data: <&#248;c&.            > F8 63 26 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020E2E2655D0, 16 bytes long.
 Data: <&#208;c&.            > D0 63 26 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020E2E2653A0, 16 bytes long.
 Data: <&#168;c&.            > A8 63 26 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020E2E266070, 16 bytes long.
 Data: < c&.            > 80 63 26 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020E2E265580, 16 bytes long.
 Data: <p &.            > 70 05 26 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020E2E260570, 40 bytes long.
 Data: < U&.    &#240; &.    > 80 55 26 2E 0E 02 00 00 F0 08 26 2E 0E 02 00 00 
{262} normal block at 0x0000020E2E2660C0, 16 bytes long.
 Data: <`c&.            > 60 63 26 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020E2E265B70, 16 bytes long.
 Data: <8c&.            > 38 63 26 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020E2E260EE0, 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 0x0000020E2E265EE0, 16 bytes long.
 Data: < c&.            > 10 63 26 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020E2E266310, 992 bytes long.
 Data: <&#224;^&.    &#224; &.    > E0 5E 26 2E 0E 02 00 00 E0 0E 26 2E 0E 02 00 00 
{94} normal block at 0x0000020E2E260E20, 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 0x0000020E2E25D890, 16 bytes long.
 Data: < &#193;$.            > 90 C1 24 2E 0E 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000020E2E24C190, 40 bytes long.
 Data: < &#216;%.      &.    > 90 D8 25 2E 0E 02 00 00 20 0E 26 2E 0E 02 00 00 
{71} normal block at 0x0000020E2E25D070, 16 bytes long.
 Data: < &#234;&#222;&#170;&#246;           > 80 EA DE AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020E2E25DCA0, 16 bytes long.
 Data: <@&#233;&#222;&#170;&#246;           > 40 E9 DE AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020E2E25D340, 16 bytes long.
 Data: <&#248;W&#219;&#170;&#246;           > F8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020E2E25D750, 16 bytes long.
 Data: <&#216;W&#219;&#170;&#246;           > D8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020E2E25DED0, 16 bytes long.
 Data: <P &#219;&#170;&#246;           > 50 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020E2E25DF70, 16 bytes long.
 Data: <0 &#219;&#170;&#246;           > 30 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020E2E25D390, 16 bytes long.
 Data: <&#224; &#219;&#170;&#246;           > E0 02 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020E2E25D700, 16 bytes long.
 Data: <  &#219;&#170;&#246;           > 10 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020E2E25DAC0, 16 bytes long.
 Data: <p &#219;&#170;&#246;           > 70 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020E2E25D4D0, 16 bytes long.
 Data: < &#192;&#217;&#170;&#246;           > 18 C0 D9 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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