Task 38613361

Name CDK2_A08_A13_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-3-6-RND8250_0
Workunit 31565856
Created 16 Apr 2026, 19:01:54 UTC
Sent 16 Apr 2026, 19:02:02 UTC
Report deadline 21 Apr 2026, 19:02:02 UTC
Received 17 Apr 2026, 13:52:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651977
Run time 5 hours 0 min 46 sec
CPU time 4 hours 24 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 813.54 MB
Peak swap size 13.31 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:48:39 (10816): wrapper (7.9.26016): starting
10:48:39 (10816): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
10:48:41 (10816): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:48:41 (10816): 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:\BOINC\004\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 'c:\BOINC\004\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
15:51:25 (10816): C:/Windows/system32/cmd.exe exited; CPU time 15896.062500
15:51:25 (10816): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 548333317 bytes.
Dumping objects ->
{3835245} normal block at 0x0000018FE38060B0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835234} normal block at 0x0000018FE558FF10, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835223} normal block at 0x0000018FE5590450, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835212} normal block at 0x0000018FE558F730, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835201} normal block at 0x0000018FE558FAF0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835170} normal block at 0x0000018FE3806040, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835159} normal block at 0x0000018FE384E3E0, 140 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) : {3835156} normal block at 0x0000018FE37FDB80, 8 bytes long.
 Data: <  x&#227;    > 00 00 78 E3 8F 01 00 00 
{3834543} normal block at 0x0000018FE384F760, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x0000018FE37FDB30, 8 bytes long.
 Data: < &#213;~&#227;    > 00 D5 7E E3 8F 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000018FE37F0F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018FE37F1C20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x0000018FE3805540, 16 bytes long.
 Data: < ^ &#227;            > 18 5E 80 E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018FE38055E0, 16 bytes long.
 Data: <&#240;] &#227;            > F0 5D 80 E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018FE3800690, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x0000018FE3804F00, 16 bytes long.
 Data: <&#200;] &#227;            > C8 5D 80 E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018FE3804EB0, 16 bytes long.
 Data: <&#160;] &#227;            > A0 5D 80 E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018FE3805450, 16 bytes long.
 Data: <x] &#227;            > 78 5D 80 E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018FE3804C30, 16 bytes long.
 Data: <P] &#227;            > 50 5D 80 E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018FE3806580, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x0000018FE38054F0, 16 bytes long.
 Data: <8  &#227;            > 38 05 7F E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018FE3801050, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x0000018FE3804960, 16 bytes long.
 Data: <   &#227;            > 10 05 7F E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018FE3805590, 16 bytes long.
 Data: <&#232;  &#227;            > E8 04 7F E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018FE3804780, 16 bytes long.
 Data: <&#192;  &#227;            > C0 04 7F E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018FE3804F50, 16 bytes long.
 Data: <   &#227;            > 98 04 7F E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018FE3804B40, 16 bytes long.
 Data: <p  &#227;            > 70 04 7F E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018FE3804910, 16 bytes long.
 Data: <H  &#227;            > 48 04 7F E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018FE3800A50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x0000018FE3804E60, 16 bytes long.
 Data: <   &#227;            > 20 04 7F E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018FE37F0420, 320 bytes long.
 Data: <`N &#227;    P  &#227;    > 60 4E 80 E3 8F 01 00 00 50 0A 80 E3 8F 01 00 00 
{266} normal block at 0x0000018FE3805270, 16 bytes long.
 Data: <0] &#227;            > 30 5D 80 E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018FE38048C0, 16 bytes long.
 Data: < ] &#227;            > 08 5D 80 E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018FE38005D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x0000018FE3804870, 16 bytes long.
 Data: <&#224;\ &#227;            > E0 5C 80 E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018FE38003F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x0000018FE3804BE0, 16 bytes long.
 Data: <(\ &#227;            > 28 5C 80 E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018FE3805180, 16 bytes long.
 Data: < \ &#227;            > 00 5C 80 E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018FE3804CD0, 16 bytes long.
 Data: <&#216;[ &#227;            > D8 5B 80 E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018FE3804B90, 16 bytes long.
 Data: <&#176;[ &#227;            > B0 5B 80 E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018FE3804E10, 16 bytes long.
 Data: < [ &#227;            > 88 5B 80 E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018FE3804FA0, 16 bytes long.
 Data: <`[ &#227;            > 60 5B 80 E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000018FE38050E0, 16 bytes long.
 Data: < &#226;~&#227;            > 80 E2 7E E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018FE37EE280, 40 bytes long.
 Data: <&#224;P &#227;    @` &#227;    > E0 50 80 E3 8F 01 00 00 40 60 80 E3 8F 01 00 00 
{252} normal block at 0x0000018FE38051D0, 16 bytes long.
 Data: <@[ &#227;            > 40 5B 80 E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000018FE3805220, 16 bytes long.
 Data: < [ &#227;            > 18 5B 80 E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000018FE38010B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x0000018FE3804C80, 16 bytes long.
 Data: <&#240;Z &#227;            > F0 5A 80 E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000018FE3805AF0, 992 bytes long.
 Data: < L &#227;    &#176;  &#227;    > 80 4C 80 E3 8F 01 00 00 B0 10 80 E3 8F 01 00 00 
{84} normal block at 0x0000018FE3800630, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x0000018FE37FD540, 16 bytes long.
 Data: <0&#218;~&#227;            > 30 DA 7E E3 8F 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000018FE37EDA30, 40 bytes long.
 Data: <@&#213; &#227;    0  &#227;    > 40 D5 7F E3 8F 01 00 00 30 06 80 E3 8F 01 00 00 
{61} normal block at 0x0000018FE37FCF00, 16 bytes long.
 Data: < &#234;&#164;&#209;&#247;           > 80 EA A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018FE37FD450, 16 bytes long.
 Data: <@&#233;&#164;&#209;&#247;           > 40 E9 A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018FE37FDC70, 16 bytes long.
 Data: <&#248;W&#161;&#209;&#247;           > F8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018FE37FD270, 16 bytes long.
 Data: <&#216;W&#161;&#209;&#247;           > D8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018FE37FDC20, 16 bytes long.
 Data: <P &#161;&#209;&#247;           > 50 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000018FE37FDAE0, 16 bytes long.
 Data: <0 &#161;&#209;&#247;           > 30 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000018FE37FDA40, 16 bytes long.
 Data: <&#224; &#161;&#209;&#247;           > E0 02 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000018FE37FD360, 16 bytes long.
 Data: <  &#161;&#209;&#247;           > 10 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000018FE37FDA90, 16 bytes long.
 Data: <p &#161;&#209;&#247;           > 70 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x0000018FE37FD4F0, 16 bytes long.
 Data: < &#192;&#159;&#209;&#247;           > 18 C0 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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