Task 38634406

Name cdk8_A10_A17_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-1-6-RND6152_0
Workunit 31582978
Created 28 Apr 2026, 1:36:24 UTC
Sent 28 Apr 2026, 1:36:36 UTC
Report deadline 3 May 2026, 1:36:36 UTC
Received 29 Apr 2026, 6:35:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651976
Run time 7 hours 7 min 10 sec
CPU time 7 hours 7 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,494.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 885.86 MB
Peak swap size 13.43 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:47:13 (33832): wrapper (7.9.26016): starting
00:47:13 (33832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A17_0.pdb
QB_A10_A17_0.xml
QB_A10_A17.inpcrd
QB_A10_A17_input.yaml
QB_A10_A17.pdb
QB_A10_A17.prmtop
QB_A10_A17_sys.xml
run.bat
run.sh
00:47:16 (33832): Library/usr/bin/tar.exe exited; CPU time 0.046875
00:47:16 (33832): 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\0\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\0\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
08:33:39 (33832): C:/Windows/system32/cmd.exe exited; CPU time 25630.296875
08:33:39 (33832): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 937021081 bytes.
Dumping objects ->
{3835645} normal block at 0x0000021B80D347F0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835634} normal block at 0x0000021B82A952D0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835623} normal block at 0x0000021B82A96530, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835612} normal block at 0x0000021B82A953F0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835601} normal block at 0x0000021B82A95390, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835570} normal block at 0x0000021B80D34780, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835559} normal block at 0x0000021B80D99F30, 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) : {3835556} normal block at 0x0000021B80D2D070, 8 bytes long.
 Data: <  &#205;     > 00 00 CD 80 1B 02 00 00 
{3834731} normal block at 0x0000021B80D9A340, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000021B80D2D7F0, 8 bytes long.
 Data: <p&#215;&#209;     > 70 D7 D1 80 1B 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000021B80D20DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021B80D21980, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000021B80D35E30, 16 bytes long.
 Data: <xf&#211;             > 78 66 D3 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021B80D35CA0, 16 bytes long.
 Data: <Pf&#211;             > 50 66 D3 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021B80D30AA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000021B80D35C50, 16 bytes long.
 Data: <(f&#211;             > 28 66 D3 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021B80D35D90, 16 bytes long.
 Data: < f&#211;             > 00 66 D3 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021B80D35D40, 16 bytes long.
 Data: <&#216;e&#211;             > D8 65 D3 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021B80D360B0, 16 bytes long.
 Data: <&#176;e&#211;             > B0 65 D3 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021B80D34A90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000021B80D35B60, 16 bytes long.
 Data: <&#200;&#242;&#209;             > C8 F2 D1 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021B80D313A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000021B80D35ED0, 16 bytes long.
 Data: <&#160;&#242;&#209;             > A0 F2 D1 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021B80D36060, 16 bytes long.
 Data: <x&#242;&#209;             > 78 F2 D1 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021B80D35A70, 16 bytes long.
 Data: <P&#242;&#209;             > 50 F2 D1 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021B80D355C0, 16 bytes long.
 Data: <(&#242;&#209;             > 28 F2 D1 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021B80D357F0, 16 bytes long.
 Data: < &#242;&#209;             > 00 F2 D1 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021B80D35930, 16 bytes long.
 Data: <&#216;&#241;&#209;             > D8 F1 D1 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021B80D309E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000021B80D361F0, 16 bytes long.
 Data: <&#176;&#241;&#209;             > B0 F1 D1 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021B80D1F1B0, 320 bytes long.
 Data: <&#240;a&#211;     &#224;	&#211;     > F0 61 D3 80 1B 02 00 00 E0 09 D3 80 1B 02 00 00 
{279} normal block at 0x0000021B80D35FC0, 16 bytes long.
 Data: < e&#211;             > 90 65 D3 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021B80D35520, 16 bytes long.
 Data: <he&#211;             > 68 65 D3 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021B80D31340, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000021B80D35DE0, 16 bytes long.
 Data: <@e&#211;             > 40 65 D3 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021B80D31460, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000021B80D358E0, 16 bytes long.
 Data: < d&#211;             > 88 64 D3 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021B80D361A0, 16 bytes long.
 Data: <`d&#211;             > 60 64 D3 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021B80D357A0, 16 bytes long.
 Data: <8d&#211;             > 38 64 D3 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021B80D35750, 16 bytes long.
 Data: < d&#211;             > 10 64 D3 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021B80D35890, 16 bytes long.
 Data: <&#232;c&#211;             > E8 63 D3 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021B80D35B10, 16 bytes long.
 Data: <&#192;c&#211;             > C0 63 D3 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021B80D35700, 16 bytes long.
 Data: <&#224;K&#211;             > E0 4B D3 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021B80D34BE0, 40 bytes long.
 Data: < W&#211;      G&#211;     > 00 57 D3 80 1B 02 00 00 80 47 D3 80 1B 02 00 00 
{265} normal block at 0x0000021B80D354D0, 16 bytes long.
 Data: <&#160;c&#211;             > A0 63 D3 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021B80D36240, 16 bytes long.
 Data: <xc&#211;             > 78 63 D3 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021B80D30920, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000021B80D35430, 16 bytes long.
 Data: <Pc&#211;             > 50 63 D3 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021B80D36350, 992 bytes long.
 Data: <0T&#211;      	&#211;     > 30 54 D3 80 1B 02 00 00 20 09 D3 80 1B 02 00 00 
{97} normal block at 0x0000021B80D30B00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000021B80D2D2A0, 16 bytes long.
 Data: <`&#229;&#209;             > 60 E5 D1 80 1B 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000021B80D1E560, 40 bytes long.
 Data: <&#160;&#210;&#210;       &#211;     > A0 D2 D2 80 1B 02 00 00 00 0B D3 80 1B 02 00 00 
{74} normal block at 0x0000021B80D2DBB0, 16 bytes long.
 Data: < &#234;d&#222;&#246;           > 80 EA 64 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021B80D2D4D0, 16 bytes long.
 Data: <@&#233;d&#222;&#246;           > 40 E9 64 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021B80D2D700, 16 bytes long.
 Data: <&#248;Wa&#222;&#246;           > F8 57 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021B80D2CF30, 16 bytes long.
 Data: <&#216;Wa&#222;&#246;           > D8 57 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021B80D2DA20, 16 bytes long.
 Data: <P a&#222;&#246;           > 50 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021B80D2D200, 16 bytes long.
 Data: <0 a&#222;&#246;           > 30 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021B80D2D980, 16 bytes long.
 Data: <&#224; a&#222;&#246;           > E0 02 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021B80D2D160, 16 bytes long.
 Data: <  a&#222;&#246;           > 10 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021B80D2DB60, 16 bytes long.
 Data: <p a&#222;&#246;           > 70 04 61 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021B80D2D9D0, 16 bytes long.
 Data: < &#192;_&#222;&#246;           > 18 C0 5F DE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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