Task 38581081

Name PFKFB3_A12_A18_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND3632_0
Workunit 31545607
Created 12 Dec 2025, 10:33:27 UTC
Sent 12 Dec 2025, 10:33:29 UTC
Report deadline 17 Dec 2025, 10:33:29 UTC
Received 12 Dec 2025, 14:51:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639495
Run time 4 hours 17 min 3 sec
CPU time 4 hours 17 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,519.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 758.01 MB
Peak swap size 10.17 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
11:34:56 (35164): wrapper (7.9.26016): starting
11:34:56 (35164): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A18_0.pdb
QB_A12_A18_0.xml
QB_A12_A18_equil.pdb
QB_A12_A18.inpcrd
QB_A12_A18_input.yaml
QB_A12_A18_mdlambda.pdb
QB_A12_A18_min.pdb
QB_A12_A18_npt.pdb
QB_A12_A18.pdb
QB_A12_A18.prmtop
QB_A12_A18_sys.xml
QB_A12_A18_therm.pdb
run.bat
run.sh
11:34:58 (35164): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:34:58 (35164): 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\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 'X:\BOINC_Data\02_9002\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
15:43:04 (35164): C:/Windows/system32/cmd.exe exited; CPU time 15423.937500
15:43:04 (35164): 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: 842440301 bytes.
Dumping objects ->
{3835649} normal block at 0x000001EA6BEED4D0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835638} normal block at 0x000001EA6BEECA50, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x000001EA6A2750A0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835616} normal block at 0x000001EA6A274FC0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835605} normal block at 0x000001EA6A274F50, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835574} normal block at 0x000001EA6BF37E20, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835563} normal block at 0x000001EA6BF48E00, 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) : {3835560} normal block at 0x000001EA6A26DCD0, 8 bytes long.
 Data: <   j&#234;   > 00 00 1E 6A EA 01 00 00 
{3834733} normal block at 0x000001EA6BF48000, 195 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 0x000001EA6A26D4B0, 8 bytes long.
 Data: < &#216;%j&#234;   > 20 D8 25 6A EA 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001EA6A261390, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EA6A261A30, 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 0x000001EA6A276210, 16 bytes long.
 Data: < l'j&#234;           > 88 6C 27 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EA6A275EA0, 16 bytes long.
 Data: <`l'j&#234;           > 60 6C 27 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EA6A271050, 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 0x000001EA6A276620, 16 bytes long.
 Data: <8l'j&#234;           > 38 6C 27 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EA6A275DB0, 16 bytes long.
 Data: < l'j&#234;           > 10 6C 27 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EA6A275D60, 16 bytes long.
 Data: <&#232;k'j&#234;           > E8 6B 27 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EA6A275CC0, 16 bytes long.
 Data: <&#192;k'j&#234;           > C0 6B 27 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EA6A275260, 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 0x000001EA6A275B30, 16 bytes long.
 Data: <X &j&#234;           > 58 08 26 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EA6A270FF0, 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 0x000001EA6A275AE0, 16 bytes long.
 Data: <0 &j&#234;           > 30 08 26 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EA6A2759F0, 16 bytes long.
 Data: <  &j&#234;           > 08 08 26 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EA6A275BD0, 16 bytes long.
 Data: <&#224; &j&#234;           > E0 07 26 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EA6A2763F0, 16 bytes long.
 Data: <&#184; &j&#234;           > B8 07 26 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EA6A275B80, 16 bytes long.
 Data: <  &j&#234;           > 90 07 26 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EA6A2762B0, 16 bytes long.
 Data: <h &j&#234;           > 68 07 26 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EA6A270F90, 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 0x000001EA6A2759A0, 16 bytes long.
 Data: <@ &j&#234;           > 40 07 26 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EA6A260740, 320 bytes long.
 Data: <&#160;Y'j&#234;     'j&#234;   > A0 59 27 6A EA 01 00 00 90 0F 27 6A EA 01 00 00 
{273} normal block at 0x000001EA6A2768F0, 16 bytes long.
 Data: <&#160;k'j&#234;           > A0 6B 27 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EA6A276260, 16 bytes long.
 Data: <xk'j&#234;           > 78 6B 27 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EA6A2717D0, 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 0x000001EA6A275C20, 16 bytes long.
 Data: <Pk'j&#234;           > 50 6B 27 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EA6A271350, 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 0x000001EA6A2768A0, 16 bytes long.
 Data: < j'j&#234;           > 98 6A 27 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EA6A276850, 16 bytes long.
 Data: <pj'j&#234;           > 70 6A 27 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EA6A276170, 16 bytes long.
 Data: <Hj'j&#234;           > 48 6A 27 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EA6A275E50, 16 bytes long.
 Data: < j'j&#234;           > 20 6A 27 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EA6A275EF0, 16 bytes long.
 Data: <&#248;i'j&#234;           > F8 69 27 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EA6A275A90, 16 bytes long.
 Data: <&#208;i'j&#234;           > D0 69 27 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EA6A2764E0, 16 bytes long.
 Data: < Q'j&#234;           > 10 51 27 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EA6A275110, 40 bytes long.
 Data: <&#224;d'j&#234;    ~&#243;k&#234;   > E0 64 27 6A EA 01 00 00 20 7E F3 6B EA 01 00 00 
{259} normal block at 0x000001EA6A276300, 16 bytes long.
 Data: <&#176;i'j&#234;           > B0 69 27 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EA6A276670, 16 bytes long.
 Data: < i'j&#234;           > 88 69 27 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EA6A2710B0, 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 0x000001EA6A2761C0, 16 bytes long.
 Data: <`i'j&#234;           > 60 69 27 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EA6A276960, 992 bytes long.
 Data: <&#192;a'j&#234;   &#176; 'j&#234;   > C0 61 27 6A EA 01 00 00 B0 10 27 6A EA 01 00 00 
{91} normal block at 0x000001EA6A270E70, 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 0x000001EA6A26D870, 16 bytes long.
 Data: <p&#239;%j&#234;           > 70 EF 25 6A EA 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001EA6A25EF70, 40 bytes long.
 Data: <p&#216;&j&#234;   p 'j&#234;   > 70 D8 26 6A EA 01 00 00 70 0E 27 6A EA 01 00 00 
{68} normal block at 0x000001EA6A26DB90, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 1C 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EA6A26DE10, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 1C 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EA6A26D8C0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 19 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EA6A26D780, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 19 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EA6A26E040, 16 bytes long.
 Data: <P   &#246;           > 50 04 19 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EA6A26D5F0, 16 bytes long.
 Data: <0   &#246;           > 30 04 19 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EA6A26D730, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 19 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EA6A26DBE0, 16 bytes long.
 Data: <    &#246;           > 10 04 19 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EA6A26E090, 16 bytes long.
 Data: <p   &#246;           > 70 04 19 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EA6A26D320, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 17 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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