Task 38607328

Name CDK2_A06_A01_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND9175_2
Workunit 31560743
Created 14 Apr 2026, 9:15:29 UTC
Sent 14 Apr 2026, 9:15:32 UTC
Report deadline 19 Apr 2026, 9:15:32 UTC
Received 16 Apr 2026, 22:32:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550368
Run time 23 hours 12 min 53 sec
CPU time 21 hours 37 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,174.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 752.69 MB
Peak swap size 6.75 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:18:09 (123152): wrapper (7.9.26016): starting
11:18:09 (123152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A01_0.pdb
QB_A06_A01_0.xml
QB_A06_A01.inpcrd
QB_A06_A01_input.yaml
QB_A06_A01.pdb
QB_A06_A01.prmtop
QB_A06_A01_sys.xml
run.bat
run.sh
11:18:11 (123152): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:18:11 (123152): 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\2\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\2\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
10:30:24 (123152): C:/Windows/system32/cmd.exe exited; CPU time 77854.640625
10:30:24 (123152): 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: 1508832733 bytes.
Dumping objects ->
{3835281} normal block at 0x000002692E957060, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x000002692E9567A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x000002692E957370, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835248} normal block at 0x000002692E9566C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x000002692E9565E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835206} normal block at 0x00000269304E8C50, 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) : {3835193} normal block at 0x000002692E9282A0, 8 bytes long.
 Data: <  `0i   > 00 00 60 30 69 02 00 00 
{3833961} normal block at 0x000002692E927FD0, 8 bytes long.
 Data: <p&#218;W0i   > 70 DA 57 30 69 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002692E932020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002692E916570, 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 0x000002692E9332E0, 16 bytes long.
 Data: <&#200;B&#147;.i           > C8 42 93 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002692E9331F0, 16 bytes long.
 Data: <&#160;B&#147;.i           > A0 42 93 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002692E927340, 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 0x000002692E9338D0, 16 bytes long.
 Data: <xB&#147;.i           > 78 42 93 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002692E9337E0, 16 bytes long.
 Data: <PB&#147;.i           > 50 42 93 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002692E933560, 16 bytes long.
 Data: <(B&#147;.i           > 28 42 93 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002692E9331A0, 16 bytes long.
 Data: < B&#147;.i           > 00 42 93 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002692E92CEB0, 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 0x000002692E933150, 16 bytes long.
 Data: < e&#145;.i           > 08 65 91 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002692E926E60, 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 0x000002692E933880, 16 bytes long.
 Data: <&#224;d&#145;.i           > E0 64 91 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002692E933010, 16 bytes long.
 Data: <&#184;d&#145;.i           > B8 64 91 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002692E932ED0, 16 bytes long.
 Data: < d&#145;.i           > 90 64 91 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002692E933100, 16 bytes long.
 Data: <hd&#145;.i           > 68 64 91 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002692E933830, 16 bytes long.
 Data: <@d&#145;.i           > 40 64 91 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002692E932E80, 16 bytes long.
 Data: < d&#145;.i           > 18 64 91 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002692E926DA0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x000002692E933790, 16 bytes long.
 Data: <&#240;c&#145;.i           > F0 63 91 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002692E9163F0, 320 bytes long.
 Data: < 7&#147;.i   &#160;m&#146;.i   > 90 37 93 2E 69 02 00 00 A0 6D 92 2E 69 02 00 00 
{276} normal block at 0x000002692E933740, 16 bytes long.
 Data: <&#224;A&#147;.i           > E0 41 93 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002692E932E30, 16 bytes long.
 Data: <&#184;A&#147;.i           > B8 41 93 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002692E926C20, 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 0x000002692E932F20, 16 bytes long.
 Data: < A&#147;.i           > 90 41 93 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002692E9277C0, 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 0x000002692E933240, 16 bytes long.
 Data: <&#216;@&#147;.i           > D8 40 93 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002692E933CE0, 16 bytes long.
 Data: <&#176;@&#147;.i           > B0 40 93 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002692E9336F0, 16 bytes long.
 Data: < @&#147;.i           > 88 40 93 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002692E933470, 16 bytes long.
 Data: <`@&#147;.i           > 60 40 93 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002692E933510, 16 bytes long.
 Data: <8@&#147;.i           > 38 40 93 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002692E933B50, 16 bytes long.
 Data: < @&#147;.i           > 10 40 93 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002692E9333D0, 16 bytes long.
 Data: <@&#206;&#146;.i           > 40 CE 92 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002692E92CE40, 40 bytes long.
 Data: <&#208;3&#147;.i   P&#140;N0i   > D0 33 93 2E 69 02 00 00 50 8C 4E 30 69 02 00 00 
{262} normal block at 0x000002692E933C90, 16 bytes long.
 Data: <&#240;?&#147;.i           > F0 3F 93 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002692E9330B0, 16 bytes long.
 Data: <&#200;?&#147;.i           > C8 3F 93 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002692E926BC0, 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 0x000002692E933290, 16 bytes long.
 Data: <&#160;?&#147;.i           > A0 3F 93 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002692E933FA0, 992 bytes long.
 Data: < 2&#147;.i   &#192;k&#146;.i   > 90 32 93 2E 69 02 00 00 C0 6B 92 2E 69 02 00 00 
{94} normal block at 0x000002692E926EC0, 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 0x000002692E9284D0, 16 bytes long.
 Data: <&#192;&#202;&#146;.i           > C0 CA 92 2E 69 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002692E92CAC0, 40 bytes long.
 Data: <&#208;&#132;&#146;.i   &#192;n&#146;.i   > D0 84 92 2E 69 02 00 00 C0 6E 92 2E 69 02 00 00 
{71} normal block at 0x000002692E928570, 16 bytes long.
 Data: < &#234;&#199;w&#246;           > 80 EA C7 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002692E927C60, 16 bytes long.
 Data: <@&#233;&#199;w&#246;           > 40 E9 C7 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002692E928700, 16 bytes long.
 Data: <&#248;W&#196;w&#246;           > F8 57 C4 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002692E928110, 16 bytes long.
 Data: <&#216;W&#196;w&#246;           > D8 57 C4 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002692E927EE0, 16 bytes long.
 Data: <P &#196;w&#246;           > 50 04 C4 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002692E927E90, 16 bytes long.
 Data: <0 &#196;w&#246;           > 30 04 C4 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002692E9282F0, 16 bytes long.
 Data: <&#224; &#196;w&#246;           > E0 02 C4 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002692E927DF0, 16 bytes long.
 Data: <  &#196;w&#246;           > 10 04 C4 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002692E9280C0, 16 bytes long.
 Data: <p &#196;w&#246;           > 70 04 C4 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002692E927C10, 16 bytes long.
 Data: < &#192;&#194;w&#246;           > 18 C0 C2 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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