Task 38628558

Name cdk8_A26_A01_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-1-6-RND8242_0
Workunit 31578180
Created 24 Apr 2026, 19:50:06 UTC
Sent 24 Apr 2026, 19:50:20 UTC
Report deadline 29 Apr 2026, 19:50:20 UTC
Received 25 Apr 2026, 19:53:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 19 hours 12 min 8 sec
CPU time 19 hours 12 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,388.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 928.69 MB
Peak swap size 5.72 GB
Peak disk usage 3.94 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:10:12 (15840): wrapper (7.9.26016): starting
02:10:12 (15840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A01_0.pdb
QB_A26_A01_0.xml
QB_A26_A01.inpcrd
QB_A26_A01_input.yaml
QB_A26_A01.pdb
QB_A26_A01.prmtop
QB_A26_A01_sys.xml
run.bat
run.sh
02:10:16 (15840): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:10:16 (15840): 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\8\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\8\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
21:51:04 (15840): C:/Windows/system32/cmd.exe exited; CPU time 69128.343750
21:51:04 (15840): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 1196639684 bytes.
Dumping objects ->
{3835279} normal block at 0x00000208A8130E60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x00000208A8131640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x00000208A8131330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x00000208A8130DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x00000208A81315D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x00000208A823D3B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x00000208A67BE500, 85 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) : {3835190} normal block at 0x00000208A66D8880, 8 bytes long.
 Data: <  k&#166;    > 00 00 6B A6 08 02 00 00 
{3834561} normal block at 0x00000208A67BEA00, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x00000208A66D8B00, 8 bytes long.
 Data: <&#160;&#242;r&#166;    > A0 F2 72 A6 08 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000208A66E3010, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000208A66CCD30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000208A66E4C30, 16 bytes long.
 Data: < Sn&#166;            > 88 53 6E A6 08 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000208A66E4690, 16 bytes long.
 Data: <`Sn&#166;            > 60 53 6E A6 08 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000208A66DEE80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000208A66E47D0, 16 bytes long.
 Data: <8Sn&#166;            > 38 53 6E A6 08 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000208A66E4640, 16 bytes long.
 Data: < Sn&#166;            > 10 53 6E A6 08 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000208A66E4780, 16 bytes long.
 Data: <&#232;Rn&#166;            > E8 52 6E A6 08 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000208A66E4FA0, 16 bytes long.
 Data: <&#192;Rn&#166;            > C0 52 6E A6 08 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000208A66DD680, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000208A66E4960, 16 bytes long.
 Data: < ]l&#166;            > 98 5D 6C A6 08 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000208A66DE640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000208A66E4A00, 16 bytes long.
 Data: <p]l&#166;            > 70 5D 6C A6 08 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000208A66E4460, 16 bytes long.
 Data: <H]l&#166;            > 48 5D 6C A6 08 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000208A66E4140, 16 bytes long.
 Data: < ]l&#166;            > 20 5D 6C A6 08 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000208A66E4CD0, 16 bytes long.
 Data: <&#248;\l&#166;            > F8 5C 6C A6 08 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000208A66E4410, 16 bytes long.
 Data: <&#208;\l&#166;            > D0 5C 6C A6 08 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000208A66E4F50, 16 bytes long.
 Data: <&#168;\l&#166;            > A8 5C 6C A6 08 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000208A66DF4E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000208A66E4AF0, 16 bytes long.
 Data: < \l&#166;            > 80 5C 6C A6 08 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000208A66C5C80, 320 bytes long.
 Data: <&#240;Jn&#166;    &#224;&#244;m&#166;    > F0 4A 6E A6 08 02 00 00 E0 F4 6D A6 08 02 00 00 
{271} normal block at 0x00000208A66E4BE0, 16 bytes long.
 Data: <&#160;Rn&#166;            > A0 52 6E A6 08 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000208A66E45A0, 16 bytes long.
 Data: <xRn&#166;            > 78 52 6E A6 08 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000208A66DEAC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000208A66E4820, 16 bytes long.
 Data: <PRn&#166;            > 50 52 6E A6 08 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000208A66DE9A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000208A66E4E60, 16 bytes long.
 Data: < Qn&#166;            > 98 51 6E A6 08 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000208A66E40A0, 16 bytes long.
 Data: <pQn&#166;            > 70 51 6E A6 08 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000208A66E4730, 16 bytes long.
 Data: <HQn&#166;            > 48 51 6E A6 08 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000208A66E43C0, 16 bytes long.
 Data: < Qn&#166;            > 20 51 6E A6 08 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000208A66E4320, 16 bytes long.
 Data: <&#248;Pn&#166;            > F8 50 6E A6 08 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000208A66E4870, 16 bytes long.
 Data: <&#208;Pn&#166;            > D0 50 6E A6 08 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000208A66E4280, 16 bytes long.
 Data: <&#160;&#213;m&#166;            > A0 D5 6D A6 08 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000208A66DD5A0, 40 bytes long.
 Data: < Bn&#166;    &#176;&#211;#&#168;    > 80 42 6E A6 08 02 00 00 B0 D3 23 A8 08 02 00 00 
{257} normal block at 0x00000208A66E4230, 16 bytes long.
 Data: <&#176;Pn&#166;            > B0 50 6E A6 08 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000208A66E4B90, 16 bytes long.
 Data: < Pn&#166;            > 88 50 6E A6 08 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000208A66DE8E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000208A66E48C0, 16 bytes long.
 Data: <`Pn&#166;            > 60 50 6E A6 08 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000208A66E5060, 992 bytes long.
 Data: <&#192;Hn&#166;    &#224;&#232;m&#166;    > C0 48 6E A6 08 02 00 00 E0 E8 6D A6 08 02 00 00 
{89} normal block at 0x00000208A66DF1E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000208A66D8FB0, 16 bytes long.
 Data: <&#192;&#212;m&#166;            > C0 D4 6D A6 08 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000208A66DD4C0, 40 bytes long.
 Data: <&#176; m&#166;    &#224;&#241;m&#166;    > B0 8F 6D A6 08 02 00 00 E0 F1 6D A6 08 02 00 00 
{66} normal block at 0x00000208A66D8650, 16 bytes long.
 Data: < &#234; &#232;&#246;           > 80 EA 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000208A66D9140, 16 bytes long.
 Data: <@&#233; &#232;&#246;           > 40 E9 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000208A66D8CE0, 16 bytes long.
 Data: <&#248;W &#232;&#246;           > F8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000208A66D8470, 16 bytes long.
 Data: <&#216;W &#232;&#246;           > D8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000208A66D8830, 16 bytes long.
 Data: <P  &#232;&#246;           > 50 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000208A66D8380, 16 bytes long.
 Data: <0  &#232;&#246;           > 30 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000208A66D8C40, 16 bytes long.
 Data: <&#224;  &#232;&#246;           > E0 02 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000208A66D83D0, 16 bytes long.
 Data: <   &#232;&#246;           > 10 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000208A66D8A60, 16 bytes long.
 Data: <p  &#232;&#246;           > 70 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000208A66D8A10, 16 bytes long.
 Data: < &#192; &#232;&#246;           > 18 C0 11 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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