Task 38612936

Name CDK2_A03_A02_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-2-6-RND4924_0
Workunit 31565491
Created 16 Apr 2026, 13:44:09 UTC
Sent 16 Apr 2026, 13:44:14 UTC
Report deadline 21 Apr 2026, 13:44:14 UTC
Received 17 Apr 2026, 2:03:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617454
Run time 4 hours 36 min 6 sec
CPU time 4 hours 30 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 37,179.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 796.96 MB
Peak swap size 8.62 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:27:48 (10432): wrapper (7.9.26016): starting
23:27:48 (10432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A02_0.pdb
QB_A03_A02_0.xml
QB_A03_A02.inpcrd
QB_A03_A02_input.yaml
QB_A03_A02.pdb
QB_A03_A02.prmtop
QB_A03_A02_sys.xml
run.bat
run.sh
23:27:50 (10432): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:27:50 (10432): 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\Data\slots\2\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\Data\slots\2\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
04:02:39 (10432): C:/Windows/system32/cmd.exe exited; CPU time 16203.343750
04:02:39 (10432): called boinc_finish(0)
0 bytes in 0 Free Blocks.
458 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: 294855813 bytes.
Dumping objects ->
{3835280} normal block at 0x0000020F5254CE20, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835269} normal block at 0x0000020F525E1F00, 32 bytes long.
 Data: <HOME=D:\Boinc\Da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835258} normal block at 0x0000020F525E0D60, 32 bytes long.
 Data: <TMP=D:\Boinc\Dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 74 
{3835247} normal block at 0x0000020F525E0C40, 32 bytes long.
 Data: <TEMP=D:\Boinc\Da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835236} normal block at 0x0000020F525E1C00, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835205} normal block at 0x0000020F5254CDB0, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835194} normal block at 0x0000020F5075C5C0, 141 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) : {3835191} normal block at 0x0000020F506FD6D0, 8 bytes long.
 Data: <  &#190;P    > 00 00 BE 50 0F 02 00 00 
{3834568} normal block at 0x0000020F5075C830, 141 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 0x0000020F506FDDB0, 8 bytes long.
 Data: <&#176;&#216;nP    > B0 D8 6E 50 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020F506F0D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020F506F24C0, 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 0x0000020F50705D20, 16 bytes long.
 Data: <xipP            > 78 69 70 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020F507064A0, 16 bytes long.
 Data: <PipP            > 50 69 70 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020F50700B10, 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 0x0000020F507062C0, 16 bytes long.
 Data: <(ipP            > 28 69 70 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020F50706220, 16 bytes long.
 Data: < ipP            > 00 69 70 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020F50706180, 16 bytes long.
 Data: <&#216;hpP            > D8 68 70 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020F50705AA0, 16 bytes long.
 Data: <&#176;hpP            > B0 68 70 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020F50703960, 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 0x0000020F50705B90, 16 bytes long.
 Data: < &#239;nP            > 98 EF 6E 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020F50700E10, 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 0x0000020F50705CD0, 16 bytes long.
 Data: <p&#239;nP            > 70 EF 6E 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020F50706590, 16 bytes long.
 Data: <H&#239;nP            > 48 EF 6E 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020F507065E0, 16 bytes long.
 Data: < &#239;nP            > 20 EF 6E 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020F50705FA0, 16 bytes long.
 Data: <&#248;&#238;nP            > F8 EE 6E 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020F50705B40, 16 bytes long.
 Data: <&#208;&#238;nP            > D0 EE 6E 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020F50706270, 16 bytes long.
 Data: <&#168;&#238;nP            > A8 EE 6E 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020F50700CF0, 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 0x0000020F50705F00, 16 bytes long.
 Data: < &#238;nP            > 80 EE 6E 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020F506EEE80, 320 bytes long.
 Data: < _pP    &#240; pP    > 00 5F 70 50 0F 02 00 00 F0 0C 70 50 0F 02 00 00 
{274} normal block at 0x0000020F50705A50, 16 bytes long.
 Data: < hpP            > 90 68 70 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020F50705EB0, 16 bytes long.
 Data: <hhpP            > 68 68 70 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020F50701290, 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 0x0000020F50705960, 16 bytes long.
 Data: <@hpP            > 40 68 70 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020F507017D0, 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 0x0000020F50705870, 16 bytes long.
 Data: < gpP            > 88 67 70 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020F50705FF0, 16 bytes long.
 Data: <`gpP            > 60 67 70 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020F507057D0, 16 bytes long.
 Data: <8gpP            > 38 67 70 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020F50706540, 16 bytes long.
 Data: < gpP            > 10 67 70 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020F507058C0, 16 bytes long.
 Data: <&#232;fpP            > E8 66 70 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020F50705C30, 16 bytes long.
 Data: <&#192;fpP            > C0 66 70 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020F50705A00, 16 bytes long.
 Data: < <pP            > 00 3C 70 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020F50703C00, 40 bytes long.
 Data: < ZpP    &#176;&#205;TR    > 00 5A 70 50 0F 02 00 00 B0 CD 54 52 0F 02 00 00 
{260} normal block at 0x0000020F507064F0, 16 bytes long.
 Data: <&#160;fpP            > A0 66 70 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020F507061D0, 16 bytes long.
 Data: <xfpP            > 78 66 70 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020F507011D0, 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 0x0000020F50705780, 16 bytes long.
 Data: <PfpP            > 50 66 70 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020F50706650, 992 bytes long.
 Data: < WpP    &#208; pP    > 80 57 70 50 0F 02 00 00 D0 11 70 50 0F 02 00 00 
{92} normal block at 0x0000020F50701710, 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 0x0000020F506FD2C0, 16 bytes long.
 Data: <0>pP            > 30 3E 70 50 0F 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020F50703E30, 40 bytes long.
 Data: <&#192;&#210;oP      pP    > C0 D2 6F 50 0F 02 00 00 10 17 70 50 0F 02 00 00 
{69} normal block at 0x0000020F506FDA90, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 0D 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020F506FD310, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 0D 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020F506FDEA0, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020F506FD220, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020F506FD4A0, 16 bytes long.
 Data: <P   &#247;           > 50 04 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020F506FD270, 16 bytes long.
 Data: <0   &#247;           > 30 04 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020F506FD8B0, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020F506FD400, 16 bytes long.
 Data: <    &#247;           > 10 04 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020F506FD590, 16 bytes long.
 Data: <p   &#247;           > 70 04 0A 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020F506FDE00, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 08 08 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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