Task 38584891

Name PFKFB3_A25_A41_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND4140_1
Workunit 31546781
Created 18 Dec 2025, 5:38:27 UTC
Sent 18 Dec 2025, 5:38:32 UTC
Report deadline 23 Dec 2025, 5:38:32 UTC
Received 18 Dec 2025, 9:10:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 3 hours 27 min 55 sec
CPU time 3 hours 27 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,520.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 768.89 MB
Peak swap size 10.18 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
06:39:44 (13256): wrapper (7.9.26016): starting
06:39:44 (13256): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A41_0.pdb
QB_A25_A41_0.xml
QB_A25_A41_equil.pdb
QB_A25_A41.inpcrd
QB_A25_A41_input.yaml
QB_A25_A41_mdlambda.pdb
QB_A25_A41_min.pdb
QB_A25_A41_npt.pdb
QB_A25_A41.pdb
QB_A25_A41.prmtop
QB_A25_A41_sys.xml
QB_A25_A41_therm.pdb
run.bat
run.sh
06:39:46 (13256): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:39:46 (13256): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
10:04:00 (13256): C:/Windows/system32/cmd.exe exited; CPU time 12475.921875
10:04:00 (13256): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 246718071 bytes.
Dumping objects ->
{3835638} normal block at 0x00000159E2B9DC00, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x00000159E2B9DF80, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x00000159E0E250D0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x00000159E0E25060, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x00000159E0E24FF0, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x00000159E2BE5900, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x00000159E2BF97E0, 195 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) : {3835549} normal block at 0x00000159E0E1E030, 8 bytes long.
 Data: <  L&#225;Y   > 00 00 4C E1 59 01 00 00 
{3834728} normal block at 0x00000159E2BF8DE0, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000159E0E1DB80, 8 bytes long.
 Data: <`N&#196;&#226;Y   > 60 4E C4 E2 59 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000159E0E11610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000159E0E12210, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000159E0E264C0, 16 bytes long.
 Data: <&#184;l&#226;&#224;Y           > B8 6C E2 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000159E0E26420, 16 bytes long.
 Data: < l&#226;&#224;Y           > 90 6C E2 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000159E0E21140, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000159E0E25E30, 16 bytes long.
 Data: <hl&#226;&#224;Y           > 68 6C E2 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000159E0E262E0, 16 bytes long.
 Data: <@l&#226;&#224;Y           > 40 6C E2 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000159E0E25F70, 16 bytes long.
 Data: < l&#226;&#224;Y           > 18 6C E2 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000159E0E25A20, 16 bytes long.
 Data: <&#240;k&#226;&#224;Y           > F0 6B E2 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000159E0E253E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000159E0E25B60, 16 bytes long.
 Data: <(&#255;&#224;&#224;Y           > 28 FF E0 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000159E0E20EA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000159E0E26880, 16 bytes long.
 Data: < &#255;&#224;&#224;Y           > 00 FF E0 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000159E0E25CF0, 16 bytes long.
 Data: <&#216;&#254;&#224;&#224;Y           > D8 FE E0 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000159E0E25BB0, 16 bytes long.
 Data: <&#176;&#254;&#224;&#224;Y           > B0 FE E0 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000159E0E259D0, 16 bytes long.
 Data: < &#254;&#224;&#224;Y           > 88 FE E0 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000159E0E26240, 16 bytes long.
 Data: <`&#254;&#224;&#224;Y           > 60 FE E0 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000159E0E261F0, 16 bytes long.
 Data: <8&#254;&#224;&#224;Y           > 38 FE E0 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000159E0E21CE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000159E0E26060, 16 bytes long.
 Data: < &#254;&#224;&#224;Y           > 10 FE E0 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000159E0E0FE10, 320 bytes long.
 Data: <``&#226;&#224;Y   &#224; &#226;&#224;Y   > 60 60 E2 E0 59 01 00 00 E0 1C E2 E0 59 01 00 00 
{272} normal block at 0x00000159E0E26380, 16 bytes long.
 Data: <&#208;k&#226;&#224;Y           > D0 6B E2 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000159E0E26290, 16 bytes long.
 Data: <&#168;k&#226;&#224;Y           > A8 6B E2 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000159E0E21BC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000159E0E26010, 16 bytes long.
 Data: < k&#226;&#224;Y           > 80 6B E2 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000159E0E21DA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000159E0E26790, 16 bytes long.
 Data: <&#200;j&#226;&#224;Y           > C8 6A E2 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000159E0E26150, 16 bytes long.
 Data: <&#160;j&#226;&#224;Y           > A0 6A E2 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000159E0E26100, 16 bytes long.
 Data: <xj&#226;&#224;Y           > 78 6A E2 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000159E0E26330, 16 bytes long.
 Data: <Pj&#226;&#224;Y           > 50 6A E2 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000159E0E26830, 16 bytes long.
 Data: <(j&#226;&#224;Y           > 28 6A E2 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000159E0E26740, 16 bytes long.
 Data: < j&#226;&#224;Y           > 00 6A E2 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000159E0E25B10, 16 bytes long.
 Data: <&#192;T&#226;&#224;Y           > C0 54 E2 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000159E0E254C0, 40 bytes long.
 Data: < [&#226;&#224;Y    Y&#190;&#226;Y   > 10 5B E2 E0 59 01 00 00 00 59 BE E2 59 01 00 00 
{258} normal block at 0x00000159E0E260B0, 16 bytes long.
 Data: <&#224;i&#226;&#224;Y           > E0 69 E2 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000159E0E263D0, 16 bytes long.
 Data: <&#184;i&#226;&#224;Y           > B8 69 E2 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000159E0E21D40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000159E0E266A0, 16 bytes long.
 Data: < i&#226;&#224;Y           > 90 69 E2 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000159E0E26990, 992 bytes long.
 Data: <&#160;f&#226;&#224;Y   @ &#226;&#224;Y   > A0 66 E2 E0 59 01 00 00 40 1D E2 E0 59 01 00 00 
{90} normal block at 0x00000159E0E21680, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000159E0E1DAE0, 16 bytes long.
 Data: <0&#228;&#224;&#224;Y           > 30 E4 E0 E0 59 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000159E0E0E430, 40 bytes long.
 Data: <&#224;&#218;&#225;&#224;Y     &#226;&#224;Y   > E0 DA E1 E0 59 01 00 00 80 16 E2 E0 59 01 00 00 
{67} normal block at 0x00000159E0E1D4A0, 16 bytes long.
 Data: < &#234;t&#170;&#246;           > 80 EA 74 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000159E0E1D950, 16 bytes long.
 Data: <@&#233;t&#170;&#246;           > 40 E9 74 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000159E0E1E120, 16 bytes long.
 Data: <&#248;Wq&#170;&#246;           > F8 57 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000159E0E1DA40, 16 bytes long.
 Data: <&#216;Wq&#170;&#246;           > D8 57 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000159E0E1D680, 16 bytes long.
 Data: <P q&#170;&#246;           > 50 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000159E0E1D900, 16 bytes long.
 Data: <0 q&#170;&#246;           > 30 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000159E0E1E170, 16 bytes long.
 Data: <&#224; q&#170;&#246;           > E0 02 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000159E0E1D220, 16 bytes long.
 Data: <  q&#170;&#246;           > 10 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000159E0E1DD10, 16 bytes long.
 Data: <p q&#170;&#246;           > 70 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000159E0E1D2C0, 16 bytes long.
 Data: < &#192;o&#170;&#246;           > 18 C0 6F AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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