Task 38631674

Name cdk8_A11_A26_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-3-6-RND7740_0
Workunit 31580718
Created 26 Apr 2026, 1:51:15 UTC
Sent 26 Apr 2026, 1:51:19 UTC
Report deadline 1 May 2026, 1:51:19 UTC
Received 26 Apr 2026, 9:45:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615534
Run time 7 hours 53 min 22 sec
CPU time 7 hours 47 min 32 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 940.63 MB
Peak swap size 4.08 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:53:10 (9552): wrapper (7.9.26016): starting
03:53:10 (9552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A26_0.pdb
QB_A11_A26_0.xml
QB_A11_A26.inpcrd
QB_A11_A26_input.yaml
QB_A11_A26.pdb
QB_A11_A26.prmtop
QB_A11_A26_sys.xml
run.bat
run.sh
03:53:12 (9552): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:53:12 (9552): 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\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:\ProgramData\BOINC\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
11:45:06 (9552): C:/Windows/system32/cmd.exe exited; CPU time 28052.953125
11:45:06 (9552): 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: 352229523 bytes.
Dumping objects ->
{3835309} normal block at 0x0000027B7206B130, 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 0x0000027B7206B280, 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 0x0000027B72040E50, 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 0x0000027B72040DE0, 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 0x0000027B72040D70, 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 0x0000027B73B48F80, 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 0x0000027B7209E2F0, 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 0x0000027B7203DDB0, 8 bytes long.
 Data: <  3r{   > 00 00 33 72 7B 02 00 00 
{3834573} normal block at 0x0000027B7209EFF0, 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 0x0000027B7203DD60, 8 bytes long.
 Data: < &#213; r{   > 90 D5 02 72 7B 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000027B72031EE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027B720330C0, 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 0x0000027B720464F0, 16 bytes long.
 Data: < r r{           > 88 72 04 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027B72046EA0, 16 bytes long.
 Data: <`r r{           > 60 72 04 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027B72041E70, 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 0x0000027B720463B0, 16 bytes long.
 Data: <8r r{           > 38 72 04 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027B72046B30, 16 bytes long.
 Data: < r r{           > 10 72 04 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027B720461D0, 16 bytes long.
 Data: <&#232;q r{           > E8 71 04 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027B72046E50, 16 bytes long.
 Data: <&#192;q r{           > C0 71 04 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027B72040EC0, 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 0x0000027B72046630, 16 bytes long.
 Data: <&#232;&#255; r{           > E8 FF 02 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027B72041A50, 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 0x0000027B72046950, 16 bytes long.
 Data: <&#192;&#255; r{           > C0 FF 02 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027B72046360, 16 bytes long.
 Data: < &#255; r{           > 98 FF 02 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027B72046AE0, 16 bytes long.
 Data: <p&#255; r{           > 70 FF 02 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027B720464A0, 16 bytes long.
 Data: <H&#255; r{           > 48 FF 02 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027B72046A40, 16 bytes long.
 Data: < &#255; r{           > 20 FF 02 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027B720468B0, 16 bytes long.
 Data: <&#248;&#254; r{           > F8 FE 02 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027B72041990, 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 0x0000027B72046180, 16 bytes long.
 Data: <&#208;&#254; r{           > D0 FE 02 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027B7202FED0, 320 bytes long.
 Data: < a r{      r{   > 80 61 04 72 7B 02 00 00 90 19 04 72 7B 02 00 00 
{273} normal block at 0x0000027B720467C0, 16 bytes long.
 Data: <&#160;q r{           > A0 71 04 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027B72046DB0, 16 bytes long.
 Data: <xq r{           > 78 71 04 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027B72041630, 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 0x0000027B72046C70, 16 bytes long.
 Data: <Pq r{           > 50 71 04 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027B72041930, 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 0x0000027B72046A90, 16 bytes long.
 Data: < p r{           > 98 70 04 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027B72046310, 16 bytes long.
 Data: <pp r{           > 70 70 04 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027B720469F0, 16 bytes long.
 Data: <Hp r{           > 48 70 04 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027B72046450, 16 bytes long.
 Data: < p r{           > 20 70 04 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027B720469A0, 16 bytes long.
 Data: <&#248;o r{           > F8 6F 04 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027B72046810, 16 bytes long.
 Data: <&#208;o r{           > D0 6F 04 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027B72046130, 16 bytes long.
 Data: <   r{           > 20 0C 04 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027B72040C20, 40 bytes long.
 Data: <0a r{     &#180;s{   > 30 61 04 72 7B 02 00 00 80 8F B4 73 7B 02 00 00 
{259} normal block at 0x0000027B72046D60, 16 bytes long.
 Data: <&#176;o r{           > B0 6F 04 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027B72046400, 16 bytes long.
 Data: < o r{           > 88 6F 04 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027B72041F90, 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 0x0000027B72046720, 16 bytes long.
 Data: <`o r{           > 60 6F 04 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000027B72046F60, 992 bytes long.
 Data: < g r{      r{   > 20 67 04 72 7B 02 00 00 90 1F 04 72 7B 02 00 00 
{91} normal block at 0x0000027B72041FF0, 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 0x0000027B7203E6C0, 16 bytes long.
 Data: <&#160;&#191; r{           > A0 BF 02 72 7B 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000027B7202BFA0, 40 bytes long.
 Data: <&#192;&#230; r{   &#240;  r{   > C0 E6 03 72 7B 02 00 00 F0 1F 04 72 7B 02 00 00 
{68} normal block at 0x0000027B7203E5D0, 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 0x0000027B7203DBD0, 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 0x0000027B7203DF40, 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 0x0000027B7203DB30, 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 0x0000027B7203E620, 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 0x0000027B7203E490, 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 0x0000027B7203E580, 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 0x0000027B7203DEA0, 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 0x0000027B7203DD10, 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 0x0000027B7203DCC0, 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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