Task 38582402

Name PFKFB3_A17_A37_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND7066_0
Workunit 31546721
Created 13 Dec 2025, 3:54:18 UTC
Sent 13 Dec 2025, 3:54:24 UTC
Report deadline 18 Dec 2025, 3:54:24 UTC
Received 13 Dec 2025, 12:13:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 590887
Run time 7 hours 49 min 22 sec
CPU time 7 hours 34 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,980.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 748.48 MB
Peak swap size 5.41 GB
Peak disk usage 4.23 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:00:02 (7384): wrapper (7.9.26016): starting
22:00:02 (7384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A37_0.pdb
QB_A17_A37_0.xml
QB_A17_A37_equil.pdb
QB_A17_A37.inpcrd
QB_A17_A37_input.yaml
QB_A17_A37_mdlambda.pdb
QB_A17_A37_min.pdb
QB_A17_A37_npt.pdb
QB_A17_A37.pdb
QB_A17_A37.prmtop
QB_A17_A37_sys.xml
QB_A17_A37_therm.pdb
run.bat
run.sh
22:00:07 (7384): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:00:07 (7384): 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 'E:\ProgramData\BOINC\slots\11\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 'E:\ProgramData\BOINC\slots\11\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
05:47:26 (7384): C:/Windows/system32/cmd.exe exited; CPU time 27264.156250
05:47:26 (7384): 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: 412077155 bytes.
Dumping objects ->
{3835287} normal block at 0x000001C9FFB5A380, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001C9FFB5A620, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001C9FFB5A1C0, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835254} normal block at 0x000001C9FFB5A4D0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000001C9FFB59970, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835212} normal block at 0x000001C981789260, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000001C9FFB8DDA0, 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) : {3835198} normal block at 0x000001C9FFB2E610, 8 bytes long.
 Data: <  &#232;&#255;&#201;   > 00 00 E8 FF C9 01 00 00 
{3834572} normal block at 0x000001C9FFB8E5C0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001C9FFB2E7F0, 8 bytes long.
 Data: <&#192;&#222;&#177;&#255;&#201;   > C0 DE B1 FF C9 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C9FFB21A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C9FFB223A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001C9FFB365B0, 16 bytes long.
 Data: <&#168;w&#179;&#255;&#201;           > A8 77 B3 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C9FFB36790, 16 bytes long.
 Data: < w&#179;&#255;&#201;           > 80 77 B3 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C9FFB30490, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001C9FFB370A0, 16 bytes long.
 Data: <Xw&#179;&#255;&#201;           > 58 77 B3 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C9FFB36A60, 16 bytes long.
 Data: <0w&#179;&#255;&#201;           > 30 77 B3 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C9FFB37050, 16 bytes long.
 Data: < w&#179;&#255;&#201;           > 08 77 B3 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C9FFB36EC0, 16 bytes long.
 Data: <&#224;v&#179;&#255;&#201;           > E0 76 B3 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C9FFB32850, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001C9FFB366A0, 16 bytes long.
 Data: <&#248; &#178;&#255;&#201;           > F8 0E B2 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C9FFB307F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001C9FFB36C90, 16 bytes long.
 Data: <&#208; &#178;&#255;&#201;           > D0 0E B2 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C9FFB36A10, 16 bytes long.
 Data: <&#168; &#178;&#255;&#201;           > A8 0E B2 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C9FFB367E0, 16 bytes long.
 Data: <  &#178;&#255;&#201;           > 80 0E B2 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C9FFB37000, 16 bytes long.
 Data: <X &#178;&#255;&#201;           > 58 0E B2 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C9FFB36650, 16 bytes long.
 Data: <0 &#178;&#255;&#201;           > 30 0E B2 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C9FFB372D0, 16 bytes long.
 Data: <  &#178;&#255;&#201;           > 08 0E B2 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C9FFB30A90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001C9FFB369C0, 16 bytes long.
 Data: <&#224; &#178;&#255;&#201;           > E0 0D B2 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C9FFB20DE0, 320 bytes long.
 Data: <&#192;i&#179;&#255;&#201;     &#179;&#255;&#201;   > C0 69 B3 FF C9 01 00 00 90 0A B3 FF C9 01 00 00 
{277} normal block at 0x000001C9FFB36510, 16 bytes long.
 Data: <&#192;v&#179;&#255;&#201;           > C0 76 B3 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C9FFB37370, 16 bytes long.
 Data: < v&#179;&#255;&#201;           > 98 76 B3 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C9FFB30250, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001C9FFB37320, 16 bytes long.
 Data: <pv&#179;&#255;&#201;           > 70 76 B3 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C9FFB30010, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001C9FFB36FB0, 16 bytes long.
 Data: <&#184;u&#179;&#255;&#201;           > B8 75 B3 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C9FFB36830, 16 bytes long.
 Data: < u&#179;&#255;&#201;           > 90 75 B3 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C9FFB36B50, 16 bytes long.
 Data: <hu&#179;&#255;&#201;           > 68 75 B3 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C9FFB364C0, 16 bytes long.
 Data: <@u&#179;&#255;&#201;           > 40 75 B3 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C9FFB37190, 16 bytes long.
 Data: < u&#179;&#255;&#201;           > 18 75 B3 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C9FFB36F60, 16 bytes long.
 Data: <&#240;t&#179;&#255;&#201;           > F0 74 B3 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C9FFB36740, 16 bytes long.
 Data: <&#192;(&#179;&#255;&#201;           > C0 28 B3 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C9FFB328C0, 40 bytes long.
 Data: <@g&#179;&#255;&#201;   `&#146;x &#201;   > 40 67 B3 FF C9 01 00 00 60 92 78 81 C9 01 00 00 
{263} normal block at 0x000001C9FFB370F0, 16 bytes long.
 Data: <&#208;t&#179;&#255;&#201;           > D0 74 B3 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C9FFB36B00, 16 bytes long.
 Data: <&#168;t&#179;&#255;&#201;           > A8 74 B3 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C9FFB308B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001C9FFB368D0, 16 bytes long.
 Data: < t&#179;&#255;&#201;           > 80 74 B3 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C9FFB37480, 992 bytes long.
 Data: <&#208;h&#179;&#255;&#201;   &#176; &#179;&#255;&#201;   > D0 68 B3 FF C9 01 00 00 B0 08 B3 FF C9 01 00 00 
{95} normal block at 0x000001C9FFB30610, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001C9FFB2EAC0, 16 bytes long.
 Data: <`+&#179;&#255;&#201;           > 60 2B B3 FF C9 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001C9FFB32B60, 40 bytes long.
 Data: <&#192;&#234;&#178;&#255;&#201;     &#179;&#255;&#201;   > C0 EA B2 FF C9 01 00 00 10 06 B3 FF C9 01 00 00 
{72} normal block at 0x000001C9FFB2E750, 16 bytes long.
 Data: < &#234;&#161; &#247;           > 80 EA A1 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C9FFB2E390, 16 bytes long.
 Data: <@&#233;&#161; &#247;           > 40 E9 A1 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C9FFB2DC60, 16 bytes long.
 Data: <&#248;W&#158; &#247;           > F8 57 9E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C9FFB2DF80, 16 bytes long.
 Data: <&#216;W&#158; &#247;           > D8 57 9E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C9FFB2E520, 16 bytes long.
 Data: <P &#158; &#247;           > 50 04 9E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C9FFB2E4D0, 16 bytes long.
 Data: <0 &#158; &#247;           > 30 04 9E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C9FFB2EA70, 16 bytes long.
 Data: <&#224; &#158; &#247;           > E0 02 9E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C9FFB2EA20, 16 bytes long.
 Data: <  &#158; &#247;           > 10 04 9E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C9FFB2E9D0, 16 bytes long.
 Data: <p &#158; &#247;           > 70 04 9E 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C9FFB2E0C0, 16 bytes long.
 Data: < &#192;&#156; &#247;           > 18 C0 9C 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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