Task 38627590

Name cdk8_A03_A27_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND0356_3
Workunit 31577197
Created 24 Apr 2026, 12:26:54 UTC
Sent 24 Apr 2026, 12:26:56 UTC
Report deadline 29 Apr 2026, 12:26:56 UTC
Received 24 Apr 2026, 20:22:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615534
Run time 7 hours 39 min 17 sec
CPU time 7 hours 33 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,067.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 933.70 MB
Peak swap size 4.05 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:44:23 (2272): wrapper (7.9.26016): starting
14:44:23 (2272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A27_0.pdb
QB_A03_A27_0.xml
QB_A03_A27.inpcrd
QB_A03_A27_input.yaml
QB_A03_A27.pdb
QB_A03_A27.prmtop
QB_A03_A27_sys.xml
run.bat
run.sh
14:44:25 (2272): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:44:25 (2272): 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
22:22:21 (2272): C:/Windows/system32/cmd.exe exited; CPU time 27236.031250
22:22:21 (2272): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 338516525 bytes.
Dumping objects ->
{3835309} normal block at 0x00000183DF3DC960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x00000183DF3DCF10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x00000183DD774960, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x00000183DD7748F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x00000183DD774FF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x00000183DF4293C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x00000183DD7D9F10, 141 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) : {3835220} normal block at 0x00000183DD76D310, 8 bytes long.
 Data: <  &#184;&#221;&#131;   > 00 00 B8 DD 83 01 00 00 
{3834573} normal block at 0x00000183DD7DA320, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000183DD76D720, 8 bytes long.
 Data: < &#213;u&#221;&#131;   > 90 D5 75 DD 83 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000183DD760FC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000183DD762370, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000183DD7760E0, 16 bytes long.
 Data: <&#232;gw&#221;&#131;           > E8 67 77 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000183DD775870, 16 bytes long.
 Data: <&#192;gw&#221;&#131;           > C0 67 77 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000183DD7713D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000183DD775D20, 16 bytes long.
 Data: < gw&#221;&#131;           > 98 67 77 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000183DD775CD0, 16 bytes long.
 Data: <pgw&#221;&#131;           > 70 67 77 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000183DD7762C0, 16 bytes long.
 Data: <Hgw&#221;&#131;           > 48 67 77 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000183DD776040, 16 bytes long.
 Data: < gw&#221;&#131;           > 20 67 77 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000183DD774B20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000183DD776180, 16 bytes long.
 Data: <&#232;&#240;u&#221;&#131;           > E8 F0 75 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000183DD771430, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000183DD775B90, 16 bytes long.
 Data: <&#192;&#240;u&#221;&#131;           > C0 F0 75 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000183DD775500, 16 bytes long.
 Data: < &#240;u&#221;&#131;           > 98 F0 75 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000183DD775820, 16 bytes long.
 Data: <p&#240;u&#221;&#131;           > 70 F0 75 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000183DD776310, 16 bytes long.
 Data: <H&#240;u&#221;&#131;           > 48 F0 75 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000183DD7757D0, 16 bytes long.
 Data: < &#240;u&#221;&#131;           > 20 F0 75 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000183DD775730, 16 bytes long.
 Data: <&#248;&#239;u&#221;&#131;           > F8 EF 75 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000183DD771070, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000183DD775D70, 16 bytes long.
 Data: <&#208;&#239;u&#221;&#131;           > D0 EF 75 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000183DD75EFD0, 320 bytes long.
 Data: <p]w&#221;&#131;   p w&#221;&#131;   > 70 5D 77 DD 83 01 00 00 70 10 77 DD 83 01 00 00 
{273} normal block at 0x00000183DD776450, 16 bytes long.
 Data: < gw&#221;&#131;           > 00 67 77 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000183DD7755A0, 16 bytes long.
 Data: <&#216;fw&#221;&#131;           > D8 66 77 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000183DD770E30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000183DD775A50, 16 bytes long.
 Data: <&#176;fw&#221;&#131;           > B0 66 77 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000183DD770710, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000183DD775FA0, 16 bytes long.
 Data: <&#248;ew&#221;&#131;           > F8 65 77 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000183DD776270, 16 bytes long.
 Data: <&#208;ew&#221;&#131;           > D0 65 77 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000183DD775780, 16 bytes long.
 Data: <&#168;ew&#221;&#131;           > A8 65 77 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000183DD776130, 16 bytes long.
 Data: < ew&#221;&#131;           > 80 65 77 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000183DD776220, 16 bytes long.
 Data: <Xew&#221;&#131;           > 58 65 77 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000183DD7756E0, 16 bytes long.
 Data: <0ew&#221;&#131;           > 30 65 77 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000183DD775C80, 16 bytes long.
 Data: <@Jw&#221;&#131;           > 40 4A 77 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000183DD774A40, 40 bytes long.
 Data: < \w&#221;&#131;   &#192;&#147;B&#223;&#131;   > 80 5C 77 DD 83 01 00 00 C0 93 42 DF 83 01 00 00 
{259} normal block at 0x00000183DD775A00, 16 bytes long.
 Data: < ew&#221;&#131;           > 10 65 77 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000183DD775F00, 16 bytes long.
 Data: <&#232;dw&#221;&#131;           > E8 64 77 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000183DD770D70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000183DD775FF0, 16 bytes long.
 Data: <&#192;dw&#221;&#131;           > C0 64 77 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000183DD7764C0, 992 bytes long.
 Data: <&#240;_w&#221;&#131;   p w&#221;&#131;   > F0 5F 77 DD 83 01 00 00 70 0D 77 DD 83 01 00 00 
{91} normal block at 0x00000183DD770650, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000183DD76DAE0, 16 bytes long.
 Data: < &#227;u&#221;&#131;           > 80 E3 75 DD 83 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000183DD75E380, 40 bytes long.
 Data: <&#224;&#218;v&#221;&#131;   P w&#221;&#131;   > E0 DA 76 DD 83 01 00 00 50 06 77 DD 83 01 00 00 
{68} normal block at 0x00000183DD76D360, 16 bytes long.
 Data: < &#234;~5&#247;           > 80 EA 7E 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000183DD76D9A0, 16 bytes long.
 Data: <@&#233;~5&#247;           > 40 E9 7E 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000183DD76DB30, 16 bytes long.
 Data: <&#248;W{5&#247;           > F8 57 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000183DD76D4A0, 16 bytes long.
 Data: <&#216;W{5&#247;           > D8 57 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000183DD76CFA0, 16 bytes long.
 Data: <P {5&#247;           > 50 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000183DD76DC20, 16 bytes long.
 Data: <0 {5&#247;           > 30 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000183DD76D040, 16 bytes long.
 Data: <&#224; {5&#247;           > E0 02 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000183DD76D2C0, 16 bytes long.
 Data: <  {5&#247;           > 10 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000183DD76D9F0, 16 bytes long.
 Data: <p {5&#247;           > 70 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000183DD76D450, 16 bytes long.
 Data: < &#192;y5&#247;           > 18 C0 79 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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