Task 38642640

Name CDK2_A07_A13_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-5-6-RND2785_0
Workunit 31589324
Created 6 May 2026, 17:43:00 UTC
Sent 6 May 2026, 17:43:03 UTC
Report deadline 11 May 2026, 17:43:03 UTC
Received 9 May 2026, 6:17:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 18 hours 25 min 57 sec
CPU time 17 hours 48 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,172.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.72 MB
Peak swap size 3.82 GB
Peak disk usage 3.50 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:53:34 (4948): wrapper (7.9.26016): starting
13:53:34 (4948): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A13_0.pdb
QB_A07_A13_0.xml
QB_A07_A13.inpcrd
QB_A07_A13_input.yaml
QB_A07_A13.pdb
QB_A07_A13.prmtop
QB_A07_A13_sys.xml
run.bat
run.sh
13:53:43 (4948): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:53:43 (4948): 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\9\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\9\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
08:15:48 (4948): C:/Windows/system32/cmd.exe exited; CPU time 64127.734375
08:15:48 (4948): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 731628285 bytes.
Dumping objects ->
{3835132} normal block at 0x00000220CE8F0DB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x00000220CE8F10C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835110} normal block at 0x00000220CE8F12F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835099} normal block at 0x00000220CE8F14B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835088} normal block at 0x00000220CE8F1600, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835057} normal block at 0x00000220CE9E3310, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835046} normal block at 0x00000220CCE1C7E0, 145 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) : {3835043} normal block at 0x00000220CCDC6B30, 8 bytes long.
 Data: <  &#217;&#204;    > 00 00 D9 CC 20 02 00 00 
{3834495} normal block at 0x00000220CCE1DD00, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000220CCDC71C0, 8 bytes long.
 Data: <&#176;#&#164;&#206;    > B0 23 A4 CE 20 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000220CCDD18C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000220CCDB60D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000220CCDD2B80, 16 bytes long.
 Data: <&#248;>&#221;&#204;            > F8 3E DD CC 20 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000220CCDD3670, 16 bytes long.
 Data: <&#208;>&#221;&#204;            > D0 3E DD CC 20 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000220CCDCB7C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000220CCDD3620, 16 bytes long.
 Data: <&#168;>&#221;&#204;            > A8 3E DD CC 20 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000220CCDD3080, 16 bytes long.
 Data: < >&#221;&#204;            > 80 3E DD CC 20 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000220CCDD2EF0, 16 bytes long.
 Data: <X>&#221;&#204;            > 58 3E DD CC 20 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000220CCDD2DB0, 16 bytes long.
 Data: <0>&#221;&#204;            > 30 3E DD CC 20 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000220CCDCD580, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000220CCDD3030, 16 bytes long.
 Data: <h`&#219;&#204;            > 68 60 DB CC 20 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000220CCDCBAC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000220CCDD2950, 16 bytes long.
 Data: <@`&#219;&#204;            > 40 60 DB CC 20 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000220CCDD2F40, 16 bytes long.
 Data: < `&#219;&#204;            > 18 60 DB CC 20 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000220CCDD34E0, 16 bytes long.
 Data: <&#240;_&#219;&#204;            > F0 5F DB CC 20 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000220CCDD2E00, 16 bytes long.
 Data: <&#200;_&#219;&#204;            > C8 5F DB CC 20 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000220CCDD3760, 16 bytes long.
 Data: <&#160;_&#219;&#204;            > A0 5F DB CC 20 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000220CCDD2C70, 16 bytes long.
 Data: <x_&#219;&#204;            > 78 5F DB CC 20 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000220CCDCB9A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000220CCDD2900, 16 bytes long.
 Data: <P_&#219;&#204;            > 50 5F DB CC 20 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000220CCDB5F50, 320 bytes long.
 Data: < )&#221;&#204;    &#160;&#185;&#220;&#204;    > 00 29 DD CC 20 02 00 00 A0 B9 DC CC 20 02 00 00 
{273} normal block at 0x00000220CCDD3260, 16 bytes long.
 Data: < >&#221;&#204;            > 10 3E DD CC 20 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000220CCDD2F90, 16 bytes long.
 Data: <&#232;=&#221;&#204;            > E8 3D DD CC 20 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000220CCDCC3C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000220CCDD29F0, 16 bytes long.
 Data: <&#192;=&#221;&#204;            > C0 3D DD CC 20 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000220CCDCBA00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000220CCDD2C20, 16 bytes long.
 Data: < =&#221;&#204;            > 08 3D DD CC 20 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000220CCDD35D0, 16 bytes long.
 Data: <&#224;<&#221;&#204;            > E0 3C DD CC 20 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000220CCDD3350, 16 bytes long.
 Data: <&#184;<&#221;&#204;            > B8 3C DD CC 20 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000220CCDD2860, 16 bytes long.
 Data: < <&#221;&#204;            > 90 3C DD CC 20 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000220CCDD3170, 16 bytes long.
 Data: <h<&#221;&#204;            > 68 3C DD CC 20 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000220CCDD2D60, 16 bytes long.
 Data: <@<&#221;&#204;            > 40 3C DD CC 20 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000220CCDD2B30, 16 bytes long.
 Data: <&#176;&#215;&#220;&#204;            > B0 D7 DC CC 20 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000220CCDCD7B0, 40 bytes long.
 Data: <0+&#221;&#204;     3&#158;&#206;    > 30 2B DD CC 20 02 00 00 10 33 9E CE 20 02 00 00 
{259} normal block at 0x00000220CCDD2EA0, 16 bytes long.
 Data: < <&#221;&#204;            > 20 3C DD CC 20 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000220CCDD3580, 16 bytes long.
 Data: <&#248;;&#221;&#204;            > F8 3B DD CC 20 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000220CCDCC360, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000220CCDD28B0, 16 bytes long.
 Data: <&#208;;&#221;&#204;            > D0 3B DD CC 20 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000220CCDD3BD0, 992 bytes long.
 Data: <&#176;(&#221;&#204;    `&#195;&#220;&#204;    > B0 28 DD CC 20 02 00 00 60 C3 DC CC 20 02 00 00 
{91} normal block at 0x00000220CCDCC2A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000220CCDC6AE0, 16 bytes long.
 Data: < &#216;&#220;&#204;            > 90 D8 DC CC 20 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000220CCDCD890, 40 bytes long.
 Data: <&#224;j&#220;&#204;    &#160;&#194;&#220;&#204;    > E0 6A DC CC 20 02 00 00 A0 C2 DC CC 20 02 00 00 
{68} normal block at 0x00000220CCDC73F0, 16 bytes long.
 Data: < &#234;&#252;&#135;&#247;           > 80 EA FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000220CCDC7300, 16 bytes long.
 Data: <@&#233;&#252;&#135;&#247;           > 40 E9 FC 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000220CCDC7120, 16 bytes long.
 Data: <&#248;W&#249;&#135;&#247;           > F8 57 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000220CCDC6DB0, 16 bytes long.
 Data: <&#216;W&#249;&#135;&#247;           > D8 57 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000220CCDC6A40, 16 bytes long.
 Data: <P &#249;&#135;&#247;           > 50 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000220CCDC73A0, 16 bytes long.
 Data: <0 &#249;&#135;&#247;           > 30 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000220CCDC7760, 16 bytes long.
 Data: <&#224; &#249;&#135;&#247;           > E0 02 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000220CCDC69F0, 16 bytes long.
 Data: <  &#249;&#135;&#247;           > 10 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000220CCDC7710, 16 bytes long.
 Data: <p &#249;&#135;&#247;           > 70 04 F9 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000220CCDC70D0, 16 bytes long.
 Data: < &#192;&#247;&#135;&#247;           > 18 C0 F7 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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