Task 38621860

Name CDK2_A03_A13_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-2-6-RND0045_0
Workunit 31572702
Created 20 Apr 2026, 11:52:24 UTC
Sent 20 Apr 2026, 11:52:30 UTC
Report deadline 25 Apr 2026, 11:52:30 UTC
Received 20 Apr 2026, 21:51:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639302
Run time 6 hours 42 min 23 sec
CPU time 6 hours 21 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,739.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 801.54 MB
Peak swap size 7.02 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:10:02 (7348): wrapper (7.9.26016): starting
17:10:02 (7348): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
17:10:04 (7348): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:10:04 (7348): 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\14\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\14\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
23:51:23 (7348): C:/Windows/system32/cmd.exe exited; CPU time 22891.781250
23:51:23 (7348): 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: 320317161 bytes.
Dumping objects ->
{3835276} normal block at 0x00000176D1FF0FB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x00000176D1FF0F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x00000176D1FF0ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x00000176D1FF1170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x00000176D1FF13A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x00000176D21058B0, 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) : {3835188} normal block at 0x00000176D0597E50, 8 bytes long.
 Data: <  S&#208;v   > 00 00 53 D0 76 01 00 00 
{3833947} normal block at 0x00000176D05979A0, 8 bytes long.
 Data: <p  &#210;v   > 70 88 11 D2 76 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000176D05A22B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000176D058DA00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000176D05A3890, 16 bytes long.
 Data: <&#216;EZ&#208;v           > D8 45 5A D0 76 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000176D05A4240, 16 bytes long.
 Data: <&#176;EZ&#208;v           > B0 45 5A D0 76 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000176D059E3A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000176D05A41F0, 16 bytes long.
 Data: < EZ&#208;v           > 88 45 5A D0 76 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000176D05A3F70, 16 bytes long.
 Data: <`EZ&#208;v           > 60 45 5A D0 76 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000176D05A41A0, 16 bytes long.
 Data: <8EZ&#208;v           > 38 45 5A D0 76 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000176D05A3570, 16 bytes long.
 Data: < EZ&#208;v           > 10 45 5A D0 76 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000176D059C0B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000176D05A3DE0, 16 bytes long.
 Data: <&#216;&#187;X&#208;v           > D8 BB 58 D0 76 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000176D059E460, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000176D05A32F0, 16 bytes long.
 Data: <&#176;&#187;X&#208;v           > B0 BB 58 D0 76 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000176D05A3CA0, 16 bytes long.
 Data: < &#187;X&#208;v           > 88 BB 58 D0 76 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000176D05A3CF0, 16 bytes long.
 Data: <`&#187;X&#208;v           > 60 BB 58 D0 76 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000176D05A4150, 16 bytes long.
 Data: <8&#187;X&#208;v           > 38 BB 58 D0 76 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000176D05A3BB0, 16 bytes long.
 Data: < &#187;X&#208;v           > 10 BB 58 D0 76 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000176D05A3B60, 16 bytes long.
 Data: <&#232;&#186;X&#208;v           > E8 BA 58 D0 76 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000176D059DB00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000176D05A4100, 16 bytes long.
 Data: <&#192;&#186;X&#208;v           > C0 BA 58 D0 76 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000176D058BAC0, 320 bytes long.
 Data: < AZ&#208;v    &#219;Y&#208;v   > 00 41 5A D0 76 01 00 00 00 DB 59 D0 76 01 00 00 
{269} normal block at 0x00000176D05A3520, 16 bytes long.
 Data: <&#240;DZ&#208;v           > F0 44 5A D0 76 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000176D05A3ED0, 16 bytes long.
 Data: <&#200;DZ&#208;v           > C8 44 5A D0 76 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000176D059E280, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000176D05A3D40, 16 bytes long.
 Data: <&#160;DZ&#208;v           > A0 44 5A D0 76 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000176D059DFE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000176D05A3B10, 16 bytes long.
 Data: <&#232;CZ&#208;v           > E8 43 5A D0 76 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000176D05A3E30, 16 bytes long.
 Data: <&#192;CZ&#208;v           > C0 43 5A D0 76 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000176D05A40B0, 16 bytes long.
 Data: < CZ&#208;v           > 98 43 5A D0 76 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000176D05A3E80, 16 bytes long.
 Data: <pCZ&#208;v           > 70 43 5A D0 76 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000176D05A3C50, 16 bytes long.
 Data: <HCZ&#208;v           > 48 43 5A D0 76 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000176D05A3D90, 16 bytes long.
 Data: < CZ&#208;v           > 20 43 5A D0 76 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000176D05A4060, 16 bytes long.
 Data: <0&#196;Y&#208;v           > 30 C4 59 D0 76 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000176D059C430, 40 bytes long.
 Data: <`@Z&#208;v   &#176;X &#210;v   > 60 40 5A D0 76 01 00 00 B0 58 10 D2 76 01 00 00 
{255} normal block at 0x00000176D05A3C00, 16 bytes long.
 Data: < CZ&#208;v           > 00 43 5A D0 76 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000176D05A34D0, 16 bytes long.
 Data: <&#216;BZ&#208;v           > D8 42 5A D0 76 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000176D059E220, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000176D05A3430, 16 bytes long.
 Data: <&#176;BZ&#208;v           > B0 42 5A D0 76 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000176D05A42B0, 992 bytes long.
 Data: <04Z&#208;v    &#226;Y&#208;v   > 30 34 5A D0 76 01 00 00 20 E2 59 D0 76 01 00 00 
{87} normal block at 0x00000176D059D8C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000176D05977C0, 16 bytes long.
 Data: < &#197;Y&#208;v           > 80 C5 59 D0 76 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000176D059C580, 40 bytes long.
 Data: <&#192;wY&#208;v   &#192;&#216;Y&#208;v   > C0 77 59 D0 76 01 00 00 C0 D8 59 D0 76 01 00 00 
{64} normal block at 0x00000176D0598030, 16 bytes long.
 Data: < &#234;&#168;P&#247;           > 80 EA A8 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000176D05973B0, 16 bytes long.
 Data: <@&#233;&#168;P&#247;           > 40 E9 A8 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000176D0597400, 16 bytes long.
 Data: <&#248;W&#165;P&#247;           > F8 57 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000176D0598120, 16 bytes long.
 Data: <&#216;W&#165;P&#247;           > D8 57 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000176D05978B0, 16 bytes long.
 Data: <P &#165;P&#247;           > 50 04 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000176D0597AE0, 16 bytes long.
 Data: <0 &#165;P&#247;           > 30 04 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000176D0597900, 16 bytes long.
 Data: <&#224; &#165;P&#247;           > E0 02 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000176D0597720, 16 bytes long.
 Data: <  &#165;P&#247;           > 10 04 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000176D0597C70, 16 bytes long.
 Data: <p &#165;P&#247;           > 70 04 A5 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000176D0597EA0, 16 bytes long.
 Data: < &#192;&#163;P&#247;           > 18 C0 A3 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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