Task 38582068

Name PFKFB3_A12_A10_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND2139_0
Workunit 31546437
Created 12 Dec 2025, 20:12:26 UTC
Sent 12 Dec 2025, 20:12:29 UTC
Report deadline 17 Dec 2025, 20:12:29 UTC
Received 13 Dec 2025, 6:11:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 633519
Run time 8 hours 51 min 35 sec
CPU time 8 hours 47 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,951.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 778.72 MB
Peak swap size 6.98 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:01:17 (28740): wrapper (7.9.26016): starting
16:01:17 (28740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A10_0.pdb
QB_A12_A10_0.xml
QB_A12_A10_equil.pdb
QB_A12_A10.inpcrd
QB_A12_A10_input.yaml
QB_A12_A10_mdlambda.pdb
QB_A12_A10_min.pdb
QB_A12_A10_npt.pdb
QB_A12_A10.pdb
QB_A12_A10.prmtop
QB_A12_A10_sys.xml
QB_A12_A10_therm.pdb
run.bat
run.sh
16:01:19 (28740): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:01:19 (28740): 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\1\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\1\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
01:10:51 (28740): C:/Windows/system32/cmd.exe exited; CPU time 31658.796875
01:10:51 (28740): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 668206339 bytes.
Dumping objects ->
{3835602} normal block at 0x0000020A334DD570, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835591} normal block at 0x0000020A334DDC70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835580} normal block at 0x0000020A334DD7A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835569} normal block at 0x0000020A334DDC00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x0000020A31774850, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835527} normal block at 0x0000020A3352BB00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x0000020A3353ECB0, 102 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) : {3835513} normal block at 0x0000020A3176D620, 8 bytes long.
 Data: <  &#196;1    > 00 00 C4 31 0A 02 00 00 
{3834712} normal block at 0x0000020A3353EF70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000020A3176DA80, 8 bytes long.
 Data: <p&#213;u1    > 70 D5 75 31 0A 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020A317606E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020A31761DB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000020A317759F0, 16 bytes long.
 Data: <&#248;ew1            > F8 65 77 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020A317758B0, 16 bytes long.
 Data: <&#208;ew1            > D0 65 77 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020A317709C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000020A317754A0, 16 bytes long.
 Data: <&#168;ew1            > A8 65 77 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020A31775360, 16 bytes long.
 Data: < ew1            > 80 65 77 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020A31775A90, 16 bytes long.
 Data: <Xew1            > 58 65 77 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020A31775E50, 16 bytes long.
 Data: <0ew1            > 30 65 77 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020A31774E00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000020A31775BD0, 16 bytes long.
 Data: <(&#179;u1            > 28 B3 75 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020A317711A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000020A31776170, 16 bytes long.
 Data: < &#179;u1            > 00 B3 75 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020A31776120, 16 bytes long.
 Data: <&#216;&#178;u1            > D8 B2 75 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020A31775A40, 16 bytes long.
 Data: <&#176;&#178;u1            > B0 B2 75 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020A31775810, 16 bytes long.
 Data: < &#178;u1            > 88 B2 75 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020A31775DB0, 16 bytes long.
 Data: <`&#178;u1            > 60 B2 75 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020A317761C0, 16 bytes long.
 Data: <8&#178;u1            > 38 B2 75 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020A31770DE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000020A317757C0, 16 bytes long.
 Data: < &#178;u1            > 10 B2 75 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020A3175B210, 320 bytes long.
 Data: <&#192;Ww1    &#224; w1    > C0 57 77 31 0A 02 00 00 E0 0D 77 31 0A 02 00 00 
{274} normal block at 0x0000020A31775F40, 16 bytes long.
 Data: < ew1            > 10 65 77 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020A31775450, 16 bytes long.
 Data: <&#232;dw1            > E8 64 77 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020A31770900, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000020A31775310, 16 bytes long.
 Data: <&#192;dw1            > C0 64 77 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020A31770FC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000020A317753B0, 16 bytes long.
 Data: < dw1            > 08 64 77 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020A31775EF0, 16 bytes long.
 Data: <&#224;cw1            > E0 63 77 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020A317760D0, 16 bytes long.
 Data: <&#184;cw1            > B8 63 77 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020A317756D0, 16 bytes long.
 Data: < cw1            > 90 63 77 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020A31775CC0, 16 bytes long.
 Data: <hcw1            > 68 63 77 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020A317755E0, 16 bytes long.
 Data: <@cw1            > 40 63 77 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020A31775590, 16 bytes long.
 Data: < Mw1            > 90 4D 77 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020A31774D90, 40 bytes long.
 Data: < Uw1     &#187;R3    > 90 55 77 31 0A 02 00 00 00 BB 52 33 0A 02 00 00 
{260} normal block at 0x0000020A31775400, 16 bytes long.
 Data: < cw1            > 20 63 77 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020A31776210, 16 bytes long.
 Data: <&#248;bw1            > F8 62 77 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020A317713E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000020A31776260, 16 bytes long.
 Data: <&#208;bw1            > D0 62 77 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020A317762D0, 992 bytes long.
 Data: <`bw1    &#224; w1    > 60 62 77 31 0A 02 00 00 E0 13 77 31 0A 02 00 00 
{92} normal block at 0x0000020A31771620, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000020A3176CFE0, 16 bytes long.
 Data: <&#160;Iw1            > A0 49 77 31 0A 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020A317749A0, 40 bytes long.
 Data: <&#224;&#207;v1      w1    > E0 CF 76 31 0A 02 00 00 20 16 77 31 0A 02 00 00 
{69} normal block at 0x0000020A3176D940, 16 bytes long.
 Data: < &#234;&#137;&#133;&#247;           > 80 EA 89 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020A3176DE90, 16 bytes long.
 Data: <@&#233;&#137;&#133;&#247;           > 40 E9 89 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020A3176D2B0, 16 bytes long.
 Data: <&#248;W&#134;&#133;&#247;           > F8 57 86 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020A3176DC60, 16 bytes long.
 Data: <&#216;W&#134;&#133;&#247;           > D8 57 86 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020A3176DCB0, 16 bytes long.
 Data: <P &#134;&#133;&#247;           > 50 04 86 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020A3176DBC0, 16 bytes long.
 Data: <0 &#134;&#133;&#247;           > 30 04 86 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020A3176D530, 16 bytes long.
 Data: <&#224; &#134;&#133;&#247;           > E0 02 86 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020A3176D120, 16 bytes long.
 Data: <  &#134;&#133;&#247;           > 10 04 86 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020A3176D170, 16 bytes long.
 Data: <p &#134;&#133;&#247;           > 70 04 86 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020A3176D1C0, 16 bytes long.
 Data: < &#192;&#132;&#133;&#247;           > 18 C0 84 85 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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