Task 38624436

Name CDK2_A06_A01_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-3-6-RND9296_0
Workunit 31574820
Created 22 Apr 2026, 23:38:54 UTC
Sent 22 Apr 2026, 23:38:59 UTC
Report deadline 27 Apr 2026, 23:38:59 UTC
Received 23 Apr 2026, 10:19:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642492
Run time 3 hours 24 min 48 sec
CPU time 2 hours 57 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,388.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 811.59 MB
Peak swap size 8.62 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:55:02 (20872): wrapper (7.9.26016): starting
08:55:02 (20872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A01_0.pdb
QB_A06_A01_0.xml
QB_A06_A01.inpcrd
QB_A06_A01_input.yaml
QB_A06_A01.pdb
QB_A06_A01.prmtop
QB_A06_A01_sys.xml
run.bat
run.sh
08:55:03 (20872): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:55:03 (20872): 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\6\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\6\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
12:19:13 (20872): C:/Windows/system32/cmd.exe exited; CPU time 10634.625000
12:19:13 (20872): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 178321599 bytes.
Dumping objects ->
{3835298} normal block at 0x000001AA6D5E8CC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000001AA6B8D4EB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001AA6B8D5460, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x000001AA6B8D5380, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001AA6B8D5310, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x000001AA6D5FB700, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001AA6D50E9F0, 235 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) : {3835209} normal block at 0x000001AA6B8CD610, 8 bytes long.
 Data: <  &#203;k&#170;   > 00 00 CB 6B AA 01 00 00 
{3834587} normal block at 0x000001AA6D60E450, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001AA6B8CE010, 8 bytes long.
 Data: < =em&#170;   > 00 3D 65 6D AA 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001AA6B8C0D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001AA6B8C27C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001AA6B8D58D0, 16 bytes long.
 Data: <8m k&#170;           > 38 6D 8D 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AA6B8D5E20, 16 bytes long.
 Data: < m k&#170;           > 10 6D 8D 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AA6B8D1400, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001AA6B8D64B0, 16 bytes long.
 Data: <&#232;l k&#170;           > E8 6C 8D 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AA6B8D5880, 16 bytes long.
 Data: <&#192;l k&#170;           > C0 6C 8D 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AA6B8D57E0, 16 bytes long.
 Data: < l k&#170;           > 98 6C 8D 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AA6B8D6460, 16 bytes long.
 Data: <pl k&#170;           > 70 6C 8D 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AA6B8D5150, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001AA6B8D5740, 16 bytes long.
 Data: <&#168;&#244;&#139;k&#170;           > A8 F4 8B 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AA6B8D1880, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001AA6B8D6410, 16 bytes long.
 Data: < &#244;&#139;k&#170;           > 80 F4 8B 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AA6B8D6370, 16 bytes long.
 Data: <X&#244;&#139;k&#170;           > 58 F4 8B 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AA6B8D5CE0, 16 bytes long.
 Data: <0&#244;&#139;k&#170;           > 30 F4 8B 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AA6B8D5E70, 16 bytes long.
 Data: < &#244;&#139;k&#170;           > 08 F4 8B 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AA6B8D56F0, 16 bytes long.
 Data: <&#224;&#243;&#139;k&#170;           > E0 F3 8B 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AA6B8D65A0, 16 bytes long.
 Data: <&#184;&#243;&#139;k&#170;           > B8 F3 8B 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AA6B8D1280, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001AA6B8D6320, 16 bytes long.
 Data: < &#243;&#139;k&#170;           > 90 F3 8B 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AA6B8BF390, 320 bytes long.
 Data: < c k&#170;      k&#170;   > 20 63 8D 6B AA 01 00 00 80 12 8D 6B AA 01 00 00 
{275} normal block at 0x000001AA6B8D56A0, 16 bytes long.
 Data: <Pl k&#170;           > 50 6C 8D 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AA6B8D6500, 16 bytes long.
 Data: <(l k&#170;           > 28 6C 8D 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AA6B8D13A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001AA6B8D63C0, 16 bytes long.
 Data: < l k&#170;           > 00 6C 8D 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AA6B8D1640, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001AA6B8D5FB0, 16 bytes long.
 Data: <Hk k&#170;           > 48 6B 8D 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AA6B8D5920, 16 bytes long.
 Data: < k k&#170;           > 20 6B 8D 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AA6B8D5650, 16 bytes long.
 Data: <&#248;j k&#170;           > F8 6A 8D 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AA6B8D5BF0, 16 bytes long.
 Data: <&#208;j k&#170;           > D0 6A 8D 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AA6B8D5790, 16 bytes long.
 Data: <&#168;j k&#170;           > A8 6A 8D 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AA6B8D62D0, 16 bytes long.
 Data: < j k&#170;           > 80 6A 8D 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AA6B8D6550, 16 bytes long.
 Data: <&#208;T k&#170;           > D0 54 8D 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AA6B8D54D0, 40 bytes long.
 Data: <Pe k&#170;    &#183;_m&#170;   > 50 65 8D 6B AA 01 00 00 00 B7 5F 6D AA 01 00 00 
{261} normal block at 0x000001AA6B8D6280, 16 bytes long.
 Data: <`j k&#170;           > 60 6A 8D 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AA6B8D61E0, 16 bytes long.
 Data: <8j k&#170;           > 38 6A 8D 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AA6B8D1A00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001AA6B8D5830, 16 bytes long.
 Data: < j k&#170;           > 10 6A 8D 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AA6B8D6A10, 992 bytes long.
 Data: <0X k&#170;      k&#170;   > 30 58 8D 6B AA 01 00 00 00 1A 8D 6B AA 01 00 00 
{93} normal block at 0x000001AA6B8D1340, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001AA6B8CD520, 16 bytes long.
 Data: <&#224;&#229;&#139;k&#170;           > E0 E5 8B 6B AA 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001AA6B8BE5E0, 40 bytes long.
 Data: < &#213;&#140;k&#170;   @  k&#170;   > 20 D5 8C 6B AA 01 00 00 40 13 8D 6B AA 01 00 00 
{70} normal block at 0x000001AA6B8CE060, 16 bytes long.
 Data: < &#234;&#198;&#233;&#246;           > 80 EA C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AA6B8CDA70, 16 bytes long.
 Data: <@&#233;&#198;&#233;&#246;           > 40 E9 C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AA6B8CDC00, 16 bytes long.
 Data: <&#248;W&#195;&#233;&#246;           > F8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AA6B8CD480, 16 bytes long.
 Data: <&#216;W&#195;&#233;&#246;           > D8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AA6B8CD430, 16 bytes long.
 Data: <P &#195;&#233;&#246;           > 50 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AA6B8CD7F0, 16 bytes long.
 Data: <0 &#195;&#233;&#246;           > 30 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AA6B8CDF70, 16 bytes long.
 Data: <&#224; &#195;&#233;&#246;           > E0 02 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AA6B8CD3E0, 16 bytes long.
 Data: <  &#195;&#233;&#246;           > 10 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AA6B8CE240, 16 bytes long.
 Data: <p &#195;&#233;&#246;           > 70 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AA6B8CD840, 16 bytes long.
 Data: < &#192;&#193;&#233;&#246;           > 18 C0 C1 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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