Task 38607329

Name CDK2_A08_A10_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND2431_3
Workunit 31560767
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, 7:14:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550368
Run time 9 hours 19 min 54 sec
CPU time 8 hours 46 min 54 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 779.04 MB
Peak swap size 6.98 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:52:54 (80804): wrapper (7.9.26016): starting
09:52:54 (80804): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
09:52:56 (80804): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:52:56 (80804): 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\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 'C:\ProgramData\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
19:12:33 (80804): C:/Windows/system32/cmd.exe exited; CPU time 31614.250000
19:12:33 (80804): 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: 606433935 bytes.
Dumping objects ->
{3835281} normal block at 0x0000027C292F0990, 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 0x0000027C292F0A00, 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 0x0000027C292F1480, 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 0x0000027C292F0F40, 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 0x0000027C292F0BC0, 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 0x0000027C293E4EA0, 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 0x0000027C279077A0, 8 bytes long.
 Data: <   '|   > 00 00 8D 27 7C 02 00 00 
{3833961} normal block at 0x0000027C27907750, 8 bytes long.
 Data: <&#240;8G)|   > F0 38 47 29 7C 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000027C27911FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000027C278F6570, 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 0x0000027C279139D0, 16 bytes long.
 Data: <XG&#145;'|           > 58 47 91 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027C27913F20, 16 bytes long.
 Data: <0G&#145;'|           > 30 47 91 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027C2790E030, 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 0x0000027C27913A70, 16 bytes long.
 Data: < G&#145;'|           > 08 47 91 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027C27913700, 16 bytes long.
 Data: <&#224;F&#145;'|           > E0 46 91 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027C27913D90, 16 bytes long.
 Data: <&#184;F&#145;'|           > B8 46 91 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027C27913610, 16 bytes long.
 Data: < F&#145;'|           > 90 46 91 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027C2790C370, 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 0x0000027C27913200, 16 bytes long.
 Data: < e '|           > 08 65 8F 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027C2790ECF0, 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 0x0000027C27913D40, 16 bytes long.
 Data: <&#224;d '|           > E0 64 8F 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027C279131B0, 16 bytes long.
 Data: <&#184;d '|           > B8 64 8F 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027C279135C0, 16 bytes long.
 Data: < d '|           > 90 64 8F 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027C27913520, 16 bytes long.
 Data: <hd '|           > 68 64 8F 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027C279134D0, 16 bytes long.
 Data: <@d '|           > 40 64 8F 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027C27913480, 16 bytes long.
 Data: < d '|           > 18 64 8F 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027C2790DFD0, 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 0x0000027C27913BB0, 16 bytes long.
 Data: <&#240;c '|           > F0 63 8F 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027C278F63F0, 320 bytes long.
 Data: <&#176;;&#145;'|   &#208;&#223; '|   > B0 3B 91 27 7C 02 00 00 D0 DF 90 27 7C 02 00 00 
{276} normal block at 0x0000027C27913980, 16 bytes long.
 Data: <pF&#145;'|           > 70 46 91 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027C27913CF0, 16 bytes long.
 Data: <HF&#145;'|           > 48 46 91 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027C2790EC30, 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 0x0000027C27913ED0, 16 bytes long.
 Data: < F&#145;'|           > 20 46 91 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027C2790EAB0, 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 0x0000027C27913C50, 16 bytes long.
 Data: <hE&#145;'|           > 68 45 91 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027C279136B0, 16 bytes long.
 Data: <@E&#145;'|           > 40 45 91 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027C279130C0, 16 bytes long.
 Data: < E&#145;'|           > 18 45 91 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027C27913430, 16 bytes long.
 Data: <&#240;D&#145;'|           > F0 44 91 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027C279133E0, 16 bytes long.
 Data: <&#200;D&#145;'|           > C8 44 91 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027C27913390, 16 bytes long.
 Data: <&#160;D&#145;'|           > A0 44 91 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027C27913F70, 16 bytes long.
 Data: <&#176;&#193; '|           > B0 C1 90 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027C2790C1B0, 40 bytes long.
 Data: <p?&#145;'|   &#160;N>)|   > 70 3F 91 27 7C 02 00 00 A0 4E 3E 29 7C 02 00 00 
{262} normal block at 0x0000027C27913340, 16 bytes long.
 Data: < D&#145;'|           > 80 44 91 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027C27913110, 16 bytes long.
 Data: <XD&#145;'|           > 58 44 91 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027C2790E3F0, 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 0x0000027C27913660, 16 bytes long.
 Data: <0D&#145;'|           > 30 44 91 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027C27914430, 992 bytes long.
 Data: <`6&#145;'|   &#240;&#227; '|   > 60 36 91 27 7C 02 00 00 F0 E3 90 27 7C 02 00 00 
{94} normal block at 0x0000027C2790E9F0, 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 0x0000027C27907200, 16 bytes long.
 Data: <&#160;&#190; '|           > A0 BE 90 27 7C 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000027C2790BEA0, 40 bytes long.
 Data: < r '|   &#240;&#233; '|   > 00 72 90 27 7C 02 00 00 F0 E9 90 27 7C 02 00 00 
{71} normal block at 0x0000027C27907D40, 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 0x0000027C27907B60, 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 0x0000027C279070C0, 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 0x0000027C27907340, 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 0x0000027C27907CF0, 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 0x0000027C27907CA0, 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 0x0000027C279078E0, 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 0x0000027C27907C50, 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 0x0000027C279075C0, 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 0x0000027C27907840, 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>
]]>


©2026 Universitat Pompeu Fabra