Task 38583041

Name PFKFB3_A12_A08_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND9388_0
Workunit 31547247
Created 13 Dec 2025, 17:56:16 UTC
Sent 13 Dec 2025, 17:56:22 UTC
Report deadline 18 Dec 2025, 17:56:22 UTC
Received 14 Dec 2025, 12:05:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609955
Run time 6 hours 21 min 28 sec
CPU time 6 hours 21 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,593.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 803.61 MB
Peak swap size 10.03 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:35:15 (30652): wrapper (7.9.26016): starting
14:35:15 (30652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A08_0.pdb
QB_A12_A08_0.xml
QB_A12_A08_equil.pdb
QB_A12_A08.inpcrd
QB_A12_A08_input.yaml
QB_A12_A08_mdlambda.pdb
QB_A12_A08_min.pdb
QB_A12_A08_npt.pdb
QB_A12_A08.pdb
QB_A12_A08.prmtop
QB_A12_A08_sys.xml
QB_A12_A08_therm.pdb
run.bat
run.sh
14:35:17 (30652): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:35:17 (30652): 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:\BOINC\slots\4\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:\BOINC\slots\4\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
20:52:36 (30652): C:/Windows/system32/cmd.exe exited; CPU time 22888.718750
20:52:36 (30652): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 445615957 bytes.
Dumping objects ->
{3835582} normal block at 0x0000022165DB50B0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835571} normal block at 0x0000022167D81010, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835560} normal block at 0x0000022167D80CB0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835549} normal block at 0x0000022167D805F0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835538} normal block at 0x0000022167D80B30, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835507} normal block at 0x0000022165DB5430, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835496} normal block at 0x0000022165E0B2D0, 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) : {3835493} normal block at 0x0000022165DAD800, 8 bytes long.
 Data: <  &#213;e!   > 00 00 D5 65 21 02 00 00 
{3834771} normal block at 0x0000022165E0B610, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834073} normal block at 0x0000022165DAD990, 8 bytes long.
 Data: < &#223;&#217;e!   > E0 DF D9 65 21 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000022165DA2580, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000022165D9F800, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000022165DB62F0, 16 bytes long.
 Data: < p&#219;e!           > 08 70 DB 65 21 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022165DB6A20, 16 bytes long.
 Data: < o&#219;e!           > E0 6F DB 65 21 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022165DB0240, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000022165DB6660, 16 bytes long.
 Data: <&#184;o&#219;e!           > B8 6F DB 65 21 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022165DB62A0, 16 bytes long.
 Data: < o&#219;e!           > 90 6F DB 65 21 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022165DB60C0, 16 bytes long.
 Data: <ho&#219;e!           > 68 6F DB 65 21 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022165DB69D0, 16 bytes long.
 Data: <@o&#219;e!           > 40 6F DB 65 21 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022165DB4F60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000022165DB6250, 16 bytes long.
 Data: <H&#189;&#217;e!           > 48 BD D9 65 21 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022165DAFE80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000022165DB6430, 16 bytes long.
 Data: < &#189;&#217;e!           > 20 BD D9 65 21 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022165DB5FD0, 16 bytes long.
 Data: < &#188;&#217;e!           > F8 BC D9 65 21 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022165DB6980, 16 bytes long.
 Data: <&#208;&#188;&#217;e!           > D0 BC D9 65 21 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022165DB6930, 16 bytes long.
 Data: <&#168;&#188;&#217;e!           > A8 BC D9 65 21 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022165DB64D0, 16 bytes long.
 Data: < &#188;&#217;e!           > 80 BC D9 65 21 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022165DB63E0, 16 bytes long.
 Data: <X&#188;&#217;e!           > 58 BC D9 65 21 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022165DAFB20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000022165DB5F80, 16 bytes long.
 Data: <0&#188;&#217;e!           > 30 BC D9 65 21 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022165D9BC30, 320 bytes long.
 Data: < _&#219;e!     &#218;e!   > 80 5F DB 65 21 02 00 00 20 FB DA 65 21 02 00 00 
{280} normal block at 0x0000022165DB6340, 16 bytes long.
 Data: < o&#219;e!           > 20 6F DB 65 21 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022165DB6070, 16 bytes long.
 Data: < n&#219;e!           > F8 6E DB 65 21 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022165DB0900, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000022165DB6610, 16 bytes long.
 Data: <&#208;n&#219;e!           > D0 6E DB 65 21 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022165DAFE20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000022165DB5F30, 16 bytes long.
 Data: < n&#219;e!           > 18 6E DB 65 21 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022165DB68E0, 16 bytes long.
 Data: < m&#219;e!           > F0 6D DB 65 21 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022165DB6200, 16 bytes long.
 Data: <&#200;m&#219;e!           > C8 6D DB 65 21 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022165DB6020, 16 bytes long.
 Data: < m&#219;e!           > A0 6D DB 65 21 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022165DB5D50, 16 bytes long.
 Data: <xm&#219;e!           > 78 6D DB 65 21 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022165DB5E90, 16 bytes long.
 Data: <Pm&#219;e!           > 50 6D DB 65 21 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022165DB6160, 16 bytes long.
 Data: <`V&#219;e!           > 60 56 DB 65 21 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022165DB5660, 40 bytes long.
 Data: <`a&#219;e!   0T&#219;e!   > 60 61 DB 65 21 02 00 00 30 54 DB 65 21 02 00 00 
{266} normal block at 0x0000022165DB6840, 16 bytes long.
 Data: <0m&#219;e!           > 30 6D DB 65 21 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022165DB5E40, 16 bytes long.
 Data: < m&#219;e!           > 08 6D DB 65 21 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022165DB0480, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000022165DB5DF0, 16 bytes long.
 Data: < l&#219;e!           > E0 6C DB 65 21 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022165DB6CE0, 992 bytes long.
 Data: < ]&#219;e!     &#219;e!   > F0 5D DB 65 21 02 00 00 80 04 DB 65 21 02 00 00 
{98} normal block at 0x0000022165DB02A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000022165DAD850, 16 bytes long.
 Data: <  &#217;e!           > 80 FD D9 65 21 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000022165D9FD80, 40 bytes long.
 Data: <P&#216;&#218;e!     &#219;e!   > 50 D8 DA 65 21 02 00 00 A0 02 DB 65 21 02 00 00 
{73} normal block at 0x0000022165DADC10, 16 bytes long.
 Data: <  Sg            > 80 EA 53 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022165DAE0C0, 16 bytes long.
 Data: <@ Sg            > 40 E9 53 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022165DAE5C0, 16 bytes long.
 Data: < WPg            > F8 57 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022165DADE40, 16 bytes long.
 Data: <&#216;WPg            > D8 57 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022165DAD7B0, 16 bytes long.
 Data: <P Pg            > 50 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022165DAE4D0, 16 bytes long.
 Data: <0 Pg            > 30 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022165DAE390, 16 bytes long.
 Data: <  Pg            > E0 02 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022165DAD8A0, 16 bytes long.
 Data: <  Pg            > 10 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022165DAE430, 16 bytes long.
 Data: <p Pg            > 70 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022165DAD8F0, 16 bytes long.
 Data: < &#192;Ng            > 18 C0 4E 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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