Task 38613884

Name CDK2_A15_A01_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-2-6-RND7027_0
Workunit 31566300
Created 17 Apr 2026, 3:43:55 UTC
Sent 17 Apr 2026, 3:44:25 UTC
Report deadline 22 Apr 2026, 3:44:25 UTC
Received 17 Apr 2026, 22:16:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619721
Run time 5 hours 28 min 12 sec
CPU time 5 hours 28 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 786.23 MB
Peak swap size 13.16 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:18:18 (3544): wrapper (7.9.26016): starting
18:18:18 (3544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A01_0.pdb
QB_A15_A01_0.xml
QB_A15_A01.inpcrd
QB_A15_A01_input.yaml
QB_A15_A01.pdb
QB_A15_A01.prmtop
QB_A15_A01_sys.xml
run.bat
run.sh
18:18:20 (3544): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:18:20 (3544): 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\4\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\4\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
00:12:58 (3544): C:/Windows/system32/cmd.exe exited; CPU time 19692.687500
00:12:58 (3544): 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: 703944141 bytes.
Dumping objects ->
{3835557} normal block at 0x000001E8B7054AA0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835546} normal block at 0x000001E8B8D37170, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835535} normal block at 0x000001E8B8D36E70, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835524} normal block at 0x000001E8B8D36D50, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835513} normal block at 0x000001E8B8D36DB0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835482} normal block at 0x000001E8B7054A30, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835471} normal block at 0x000001E8B70B9C60, 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) : {3835468} normal block at 0x000001E8B704DE10, 8 bytes long.
 Data: <  &#224;&#184;&#232;   > 00 00 E0 B8 E8 01 00 00 
{3834691} normal block at 0x000001E8B70BA890, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001E8B704D910, 8 bytes long.
 Data: < &#215; &#183;&#232;   > 10 D7 03 B7 E8 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E8B7040D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E8B7041C80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001E8B7055510, 16 bytes long.
 Data: < f &#183;&#232;           > 18 66 05 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E8B7055BA0, 16 bytes long.
 Data: <&#240;e &#183;&#232;           > F0 65 05 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E8B7051400, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001E8B7055790, 16 bytes long.
 Data: <&#200;e &#183;&#232;           > C8 65 05 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E8B7055330, 16 bytes long.
 Data: <&#160;e &#183;&#232;           > A0 65 05 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E8B70553D0, 16 bytes long.
 Data: <xe &#183;&#232;           > 78 65 05 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E8B7055EC0, 16 bytes long.
 Data: <Pe &#183;&#232;           > 50 65 05 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E8B7054800, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001E8B70556A0, 16 bytes long.
 Data: <H  &#183;&#232;           > 48 07 04 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E8B7050A40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001E8B7055A10, 16 bytes long.
 Data: <   &#183;&#232;           > 20 07 04 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E8B7056230, 16 bytes long.
 Data: <&#248;  &#183;&#232;           > F8 06 04 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E8B7055E70, 16 bytes long.
 Data: <&#208;  &#183;&#232;           > D0 06 04 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E8B7056280, 16 bytes long.
 Data: <&#168;  &#183;&#232;           > A8 06 04 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E8B7055740, 16 bytes long.
 Data: <   &#183;&#232;           > 80 06 04 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E8B7055650, 16 bytes long.
 Data: <X  &#183;&#232;           > 58 06 04 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E8B70509E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001E8B7055470, 16 bytes long.
 Data: <0  &#183;&#232;           > 30 06 04 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E8B7040630, 320 bytes long.
 Data: <pT &#183;&#232;   &#224;	 &#183;&#232;   > 70 54 05 B7 E8 01 00 00 E0 09 05 B7 E8 01 00 00 
{277} normal block at 0x000001E8B7055B00, 16 bytes long.
 Data: <0e &#183;&#232;           > 30 65 05 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E8B7055420, 16 bytes long.
 Data: < e &#183;&#232;           > 08 65 05 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E8B70511C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001E8B70561E0, 16 bytes long.
 Data: <&#224;d &#183;&#232;           > E0 64 05 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E8B7050D40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001E8B7056140, 16 bytes long.
 Data: <(d &#183;&#232;           > 28 64 05 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E8B7055560, 16 bytes long.
 Data: < d &#183;&#232;           > 00 64 05 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E8B7056190, 16 bytes long.
 Data: <&#216;c &#183;&#232;           > D8 63 05 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E8B7055DD0, 16 bytes long.
 Data: <&#176;c &#183;&#232;           > B0 63 05 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E8B7056050, 16 bytes long.
 Data: < c &#183;&#232;           > 88 63 05 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E8B7055380, 16 bytes long.
 Data: <`c &#183;&#232;           > 60 63 05 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E8B7055830, 16 bytes long.
 Data: < K &#183;&#232;           > 10 4B 05 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E8B7054B10, 40 bytes long.
 Data: <0X &#183;&#232;   0J &#183;&#232;   > 30 58 05 B7 E8 01 00 00 30 4A 05 B7 E8 01 00 00 
{263} normal block at 0x000001E8B7055FB0, 16 bytes long.
 Data: <@c &#183;&#232;           > 40 63 05 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E8B7055600, 16 bytes long.
 Data: < c &#183;&#232;           > 18 63 05 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E8B70513A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001E8B70557E0, 16 bytes long.
 Data: <&#240;b &#183;&#232;           > F0 62 05 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E8B70562F0, 992 bytes long.
 Data: <&#224;W &#183;&#232;   &#160;  &#183;&#232;   > E0 57 05 B7 E8 01 00 00 A0 13 05 B7 E8 01 00 00 
{95} normal block at 0x000001E8B7050BC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001E8B704D6E0, 16 bytes long.
 Data: <P&#238; &#183;&#232;           > 50 EE 03 B7 E8 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001E8B703EE50, 40 bytes long.
 Data: <&#224;&#214; &#183;&#232;   &#192;  &#183;&#232;   > E0 D6 04 B7 E8 01 00 00 C0 0B 05 B7 E8 01 00 00 
{72} normal block at 0x000001E8B704D8C0, 16 bytes long.
 Data: < &#234;&#255;q&#246;           > 80 EA FF 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E8B704D460, 16 bytes long.
 Data: <@&#233;&#255;q&#246;           > 40 E9 FF 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E8B704D0F0, 16 bytes long.
 Data: <&#248;W&#252;q&#246;           > F8 57 FC 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E8B704DBE0, 16 bytes long.
 Data: <&#216;W&#252;q&#246;           > D8 57 FC 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E8B704DA00, 16 bytes long.
 Data: <P &#252;q&#246;           > 50 04 FC 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E8B704DCD0, 16 bytes long.
 Data: <0 &#252;q&#246;           > 30 04 FC 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E8B704DAA0, 16 bytes long.
 Data: <&#224; &#252;q&#246;           > E0 02 FC 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E8B704DC30, 16 bytes long.
 Data: <  &#252;q&#246;           > 10 04 FC 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E8B704CF60, 16 bytes long.
 Data: <p &#252;q&#246;           > 70 04 FC 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E8B704DAF0, 16 bytes long.
 Data: < &#192;&#250;q&#246;           > 18 C0 FA 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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