Task 38621739

Name CDK2_A03_A16_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-5-6-RND2752_0
Workunit 31572597
Created 20 Apr 2026, 11:10:55 UTC
Sent 20 Apr 2026, 11:11:07 UTC
Report deadline 25 Apr 2026, 11:11:07 UTC
Received 21 Apr 2026, 2:37:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602704
Run time 15 hours 25 min 54 sec
CPU time 15 hours 27 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,992.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 738.55 MB
Peak swap size 5.37 GB
Peak disk usage 3.16 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:12:25 (28420): wrapper (7.9.26016): starting
13:12:25 (28420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A16_0.pdb
QB_A03_A16_0.xml
QB_A03_A16.inpcrd
QB_A03_A16_input.yaml
QB_A03_A16.pdb
QB_A03_A16.prmtop
QB_A03_A16_sys.xml
run.bat
run.sh
13:12:26 (28420): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:12:26 (28420): 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 'D:\BOINC\slots\1\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 'D:\BOINC\slots\1\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
04:36:02 (28420): C:/Windows/system32/cmd.exe exited; CPU time 55662.687500
04:36:02 (28420): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 863032423 bytes.
Dumping objects ->
{3835233} normal block at 0x00000283256A4B60, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835222} normal block at 0x0000028327396000, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835211} normal block at 0x0000028327396780, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835200} normal block at 0x0000028327395AC0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835189} normal block at 0x0000028327395A00, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835158} normal block at 0x00000283256A49A0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835147} normal block at 0x000002832735E520, 102 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) : {3835144} normal block at 0x000002832569DB50, 8 bytes long.
 Data: <  `%&#131;   > 00 00 60 25 83 02 00 00 
{3834540} normal block at 0x000002832735EB50, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002832569DB00, 8 bytes long.
 Data: <&#192;&#215;h%&#131;   > C0 D7 68 25 83 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000028325691670, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002832568ED60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000283256A5AD0, 16 bytes long.
 Data: <&#216;fj%&#131;           > D8 66 6A 25 83 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000283256A55D0, 16 bytes long.
 Data: <&#176;fj%&#131;           > B0 66 6A 25 83 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000283256A15E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000283256A6200, 16 bytes long.
 Data: < fj%&#131;           > 88 66 6A 25 83 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000283256A6250, 16 bytes long.
 Data: <`fj%&#131;           > 60 66 6A 25 83 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000283256A5D50, 16 bytes long.
 Data: <8fj%&#131;           > 38 66 6A 25 83 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000283256A5DF0, 16 bytes long.
 Data: < fj%&#131;           > 10 66 6A 25 83 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000283256A4AF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000283256A5580, 16 bytes long.
 Data: <  i%&#131;           > 08 02 69 25 83 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000283256A0BC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000283256A5530, 16 bytes long.
 Data: <&#224; i%&#131;           > E0 01 69 25 83 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000283256A61B0, 16 bytes long.
 Data: <&#184; i%&#131;           > B8 01 69 25 83 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000283256A5A80, 16 bytes long.
 Data: <  i%&#131;           > 90 01 69 25 83 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000283256A6160, 16 bytes long.
 Data: <h i%&#131;           > 68 01 69 25 83 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000283256A58A0, 16 bytes long.
 Data: <@ i%&#131;           > 40 01 69 25 83 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000283256A6110, 16 bytes long.
 Data: <  i%&#131;           > 18 01 69 25 83 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000283256A0B60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000283256A5D00, 16 bytes long.
 Data: <&#240; i%&#131;           > F0 00 69 25 83 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000283256900F0, 320 bytes long.
 Data: < ]j%&#131;   ` j%&#131;   > 00 5D 6A 25 83 02 00 00 60 0B 6A 25 83 02 00 00 
{274} normal block at 0x00000283256A60C0, 16 bytes long.
 Data: <&#240;ej%&#131;           > F0 65 6A 25 83 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000283256A5F80, 16 bytes long.
 Data: <&#200;ej%&#131;           > C8 65 6A 25 83 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000283256A0C80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000283256A5440, 16 bytes long.
 Data: <&#160;ej%&#131;           > A0 65 6A 25 83 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000283256A1700, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000283256A5990, 16 bytes long.
 Data: <&#232;dj%&#131;           > E8 64 6A 25 83 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000283256A5CB0, 16 bytes long.
 Data: <&#192;dj%&#131;           > C0 64 6A 25 83 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000283256A6070, 16 bytes long.
 Data: < dj%&#131;           > 98 64 6A 25 83 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000283256A5800, 16 bytes long.
 Data: <pdj%&#131;           > 70 64 6A 25 83 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000283256A6020, 16 bytes long.
 Data: <Hdj%&#131;           > 48 64 6A 25 83 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000283256A5710, 16 bytes long.
 Data: < dj%&#131;           > 20 64 6A 25 83 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000283256A56C0, 16 bytes long.
 Data: <&#224;Nj%&#131;           > E0 4E 6A 25 83 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000283256A4EE0, 40 bytes long.
 Data: <&#192;Vj%&#131;   &#160;Ij%&#131;   > C0 56 6A 25 83 02 00 00 A0 49 6A 25 83 02 00 00 
{260} normal block at 0x00000283256A53F0, 16 bytes long.
 Data: < dj%&#131;           > 00 64 6A 25 83 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000283256A6340, 16 bytes long.
 Data: <&#216;cj%&#131;           > D8 63 6A 25 83 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000283256A0980, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000283256A5DA0, 16 bytes long.
 Data: <&#176;cj%&#131;           > B0 63 6A 25 83 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000283256A63B0, 992 bytes long.
 Data: <&#160;]j%&#131;    	j%&#131;   > A0 5D 6A 25 83 02 00 00 80 09 6A 25 83 02 00 00 
{92} normal block at 0x00000283256A11C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002832569D150, 16 bytes long.
 Data: <P&#228;h%&#131;           > 50 E4 68 25 83 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002832568E450, 40 bytes long.
 Data: <P&#209;i%&#131;   &#192; j%&#131;   > 50 D1 69 25 83 02 00 00 C0 11 6A 25 83 02 00 00 
{69} normal block at 0x000002832569D290, 16 bytes long.
 Data: < &#234;[&#154;&#247;           > 80 EA 5B 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002832569DCE0, 16 bytes long.
 Data: <@&#233;[&#154;&#247;           > 40 E9 5B 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002832569D380, 16 bytes long.
 Data: <&#248;WX&#154;&#247;           > F8 57 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002832569DA10, 16 bytes long.
 Data: <&#216;WX&#154;&#247;           > D8 57 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002832569D3D0, 16 bytes long.
 Data: <P X&#154;&#247;           > 50 04 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002832569D330, 16 bytes long.
 Data: <0 X&#154;&#247;           > 30 04 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002832569D650, 16 bytes long.
 Data: <&#224; X&#154;&#247;           > E0 02 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002832569DD80, 16 bytes long.
 Data: <  X&#154;&#247;           > 10 04 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002832569D9C0, 16 bytes long.
 Data: <p X&#154;&#247;           > 70 04 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002832569D970, 16 bytes long.
 Data: < &#192;V&#154;&#247;           > 18 C0 56 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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