Task 38637511

Name cdk8_A22_A26_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-5-6-RND9346_0
Workunit 31585504
Created 29 Apr 2026, 17:05:24 UTC
Sent 29 Apr 2026, 17:05:26 UTC
Report deadline 4 May 2026, 17:05:26 UTC
Received 30 Apr 2026, 13:22:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652297
Run time 10 hours 14 min 48 sec
CPU time 10 hours 14 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,498.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 854.93 MB
Peak swap size 7.27 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:13:43 (131524): wrapper (7.9.26016): starting
11:13:43 (131524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A26_0.pdb
QB_A22_A26_0.xml
QB_A22_A26.inpcrd
QB_A22_A26_input.yaml
QB_A22_A26.pdb
QB_A22_A26.prmtop
QB_A22_A26_sys.xml
run.bat
run.sh
11:13:45 (131524): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:13:45 (131524): 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:\ProgramData\BOINC\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:\ProgramData\BOINC\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
21:22:00 (131524): C:/Windows/system32/cmd.exe exited; CPU time 36888.781250
21:22:00 (131524): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 522328483 bytes.
Dumping objects ->
{3835329} normal block at 0x000001A46DA4C9D0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835318} normal block at 0x000001A46DA4CA40, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x000001A46DA4CF80, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835296} normal block at 0x000001A46DA4C8F0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x000001A46BDD4AC0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835254} normal block at 0x000001A46DA94300, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000001A46DAADEC0, 102 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) : {3835240} normal block at 0x000001A46BDCCF70, 8 bytes long.
 Data: <  &#151;m&#164;   > 00 00 97 6D A4 01 00 00 
{3834589} normal block at 0x000001A46DAAE020, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001A46BDCD880, 8 bytes long.
 Data: <&#224;(&#178;m&#164;   > E0 28 B2 6D A4 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001A46BDC1D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001A46BDBED70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001A46BDD5C20, 16 bytes long.
 Data: <Xe&#221;k&#164;           > 58 65 DD 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A46BDD5860, 16 bytes long.
 Data: <0e&#221;k&#164;           > 30 65 DD 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A46BDCF210, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001A46BDD5AE0, 16 bytes long.
 Data: < e&#221;k&#164;           > 08 65 DD 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A46BDD5A40, 16 bytes long.
 Data: <&#224;d&#221;k&#164;           > E0 64 DD 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A46BDD57C0, 16 bytes long.
 Data: <&#184;d&#221;k&#164;           > B8 64 DD 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A46BDD5E00, 16 bytes long.
 Data: < d&#221;k&#164;           > 90 64 DD 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A46BDD4C10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001A46BDD59A0, 16 bytes long.
 Data: <  &#220;k&#164;           > 88 15 DC 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A46BDCF570, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001A46BDD5F90, 16 bytes long.
 Data: <` &#220;k&#164;           > 60 15 DC 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A46BDD6120, 16 bytes long.
 Data: <8 &#220;k&#164;           > 38 15 DC 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A46BDD5C70, 16 bytes long.
 Data: <  &#220;k&#164;           > 10 15 DC 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A46BDD61C0, 16 bytes long.
 Data: <&#232; &#220;k&#164;           > E8 14 DC 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A46BDD56D0, 16 bytes long.
 Data: <&#192; &#220;k&#164;           > C0 14 DC 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A46BDD59F0, 16 bytes long.
 Data: <  &#220;k&#164;           > 98 14 DC 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A46BDCFA50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001A46BDD5EA0, 16 bytes long.
 Data: <p &#220;k&#164;           > 70 14 DC 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A46BDC1470, 320 bytes long.
 Data: <&#160;^&#221;k&#164;   P&#250;&#220;k&#164;   > A0 5E DD 6B A4 01 00 00 50 FA DC 6B A4 01 00 00 
{278} normal block at 0x000001A46BDD5E50, 16 bytes long.
 Data: <pd&#221;k&#164;           > 70 64 DD 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A46BDD6030, 16 bytes long.
 Data: <Hd&#221;k&#164;           > 48 64 DD 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A46BDCFFF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001A46BDD5BD0, 16 bytes long.
 Data: < d&#221;k&#164;           > 20 64 DD 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A46BDCF9F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001A46BDD5680, 16 bytes long.
 Data: <hc&#221;k&#164;           > 68 63 DD 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A46BDD5770, 16 bytes long.
 Data: <@c&#221;k&#164;           > 40 63 DD 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A46BDD58B0, 16 bytes long.
 Data: < c&#221;k&#164;           > 18 63 DD 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A46BDD5630, 16 bytes long.
 Data: <&#240;b&#221;k&#164;           > F0 62 DD 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A46BDD55E0, 16 bytes long.
 Data: <&#200;b&#221;k&#164;           > C8 62 DD 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A46BDD5590, 16 bytes long.
 Data: <&#160;b&#221;k&#164;           > A0 62 DD 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A46BDD53B0, 16 bytes long.
 Data: <&#224;I&#221;k&#164;           > E0 49 DD 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A46BDD49E0, 40 bytes long.
 Data: <&#176;S&#221;k&#164;    C&#169;m&#164;   > B0 53 DD 6B A4 01 00 00 00 43 A9 6D A4 01 00 00 
{264} normal block at 0x000001A46BDD54F0, 16 bytes long.
 Data: < b&#221;k&#164;           > 80 62 DD 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A46BDD5540, 16 bytes long.
 Data: <Xb&#221;k&#164;           > 58 62 DD 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A46BDCFAB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001A46BDD6080, 16 bytes long.
 Data: <0b&#221;k&#164;           > 30 62 DD 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A46BDD6230, 992 bytes long.
 Data: < `&#221;k&#164;   &#176;&#250;&#220;k&#164;   > 80 60 DD 6B A4 01 00 00 B0 FA DC 6B A4 01 00 00 
{96} normal block at 0x000001A46BDCF8D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001A46BDCD830, 16 bytes long.
 Data: <&#176;G&#221;k&#164;           > B0 47 DD 6B A4 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001A46BDD47B0, 40 bytes long.
 Data: <0&#216;&#220;k&#164;   &#208;&#248;&#220;k&#164;   > 30 D8 DC 6B A4 01 00 00 D0 F8 DC 6B A4 01 00 00 
{73} normal block at 0x000001A46BDCDD80, 16 bytes long.
 Data: < &#234;&#244;Z&#247;           > 80 EA F4 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A46BDCCF20, 16 bytes long.
 Data: <@&#233;&#244;Z&#247;           > 40 E9 F4 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A46BDCDE70, 16 bytes long.
 Data: <&#248;W&#241;Z&#247;           > F8 57 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A46BDCDCE0, 16 bytes long.
 Data: <&#216;W&#241;Z&#247;           > D8 57 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A46BDCDC90, 16 bytes long.
 Data: <P &#241;Z&#247;           > 50 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A46BDCD740, 16 bytes long.
 Data: <0 &#241;Z&#247;           > 30 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A46BDCDDD0, 16 bytes long.
 Data: <&#224; &#241;Z&#247;           > E0 02 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A46BDCD1F0, 16 bytes long.
 Data: <  &#241;Z&#247;           > 10 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A46BDCD6F0, 16 bytes long.
 Data: <p &#241;Z&#247;           > 70 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A46BDCD150, 16 bytes long.
 Data: < &#192;&#239;Z&#247;           > 18 C0 EF 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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