Task 38581919

Name PFKFB3_A03_A31_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND2144_0
Workunit 31546311
Created 12 Dec 2025, 17:23:18 UTC
Sent 12 Dec 2025, 17:23:36 UTC
Report deadline 17 Dec 2025, 17:23:36 UTC
Received 13 Dec 2025, 2:08:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647966
Run time 5 hours 59 min 24 sec
CPU time 5 hours 59 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,768.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 794.24 MB
Peak swap size 13.13 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:21:09 (15020): wrapper (7.9.26016): starting
12:21:09 (15020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A31_0.pdb
QB_A03_A31_0.xml
QB_A03_A31_equil.pdb
QB_A03_A31.inpcrd
QB_A03_A31_input.yaml
QB_A03_A31_mdlambda.pdb
QB_A03_A31_min.pdb
QB_A03_A31_npt.pdb
QB_A03_A31.pdb
QB_A03_A31.prmtop
QB_A03_A31_sys.xml
QB_A03_A31_therm.pdb
run.bat
run.sh
12:21:11 (15020): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:21:11 (15020): 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\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 'C:\ProgramData\BOINC\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
18:06:21 (15020): C:/Windows/system32/cmd.exe exited; CPU time 21564.812500
18:06:21 (15020): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 318911141 bytes.
Dumping objects ->
{3835195} normal block at 0x0000010BE92A4C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000010BE92A4AE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x0000010BE92A4BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x0000010BE92A4A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x0000010BE92A4B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x0000010BEB034280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835107} normal block at 0x0000010BE929D7C0, 8 bytes long.
 Data: <   &#233;    > 00 00 80 E9 0B 01 00 00 
{3833957} normal block at 0x0000010BE929D9A0, 8 bytes long.
 Data: < &#212;(&#233;    > 20 D4 28 E9 0B 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000010BE9291210, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000010BE9292200, 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 0x0000010BE92A5C20, 16 bytes long.
 Data: <8g*&#233;            > 38 67 2A E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000010BE92A6350, 16 bytes long.
 Data: < g*&#233;            > 10 67 2A E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000010BE92A0FE0, 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 0x0000010BE92A59A0, 16 bytes long.
 Data: <&#232;f*&#233;            > E8 66 2A E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000010BE92A5810, 16 bytes long.
 Data: <&#192;f*&#233;            > C0 66 2A E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000010BE92A5680, 16 bytes long.
 Data: < f*&#233;            > 98 66 2A E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000010BE92A54A0, 16 bytes long.
 Data: <pf*&#233;            > 70 66 2A E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000010BE92A4D80, 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 0x0000010BE92A62B0, 16 bytes long.
 Data: <X )&#233;            > 58 04 29 E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000010BE92A0C20, 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 0x0000010BE92A6210, 16 bytes long.
 Data: <0 )&#233;            > 30 04 29 E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000010BE92A5EF0, 16 bytes long.
 Data: <  )&#233;            > 08 04 29 E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000010BE92A6300, 16 bytes long.
 Data: <&#224; )&#233;            > E0 03 29 E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000010BE92A5950, 16 bytes long.
 Data: <&#184; )&#233;            > B8 03 29 E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000010BE92A6260, 16 bytes long.
 Data: <  )&#233;            > 90 03 29 E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000010BE92A61C0, 16 bytes long.
 Data: <h )&#233;            > 68 03 29 E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000010BE92A0500, 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 0x0000010BE92A6170, 16 bytes long.
 Data: <@ )&#233;            > 40 03 29 E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000010BE9290340, 320 bytes long.
 Data: <pa*&#233;      *&#233;    > 70 61 2A E9 0B 01 00 00 00 05 2A E9 0B 01 00 00 
{274} normal block at 0x0000010BE92A5A40, 16 bytes long.
 Data: <Pf*&#233;            > 50 66 2A E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000010BE92A5D60, 16 bytes long.
 Data: <(f*&#233;            > 28 66 2A E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000010BE92A0620, 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 0x0000010BE92A6080, 16 bytes long.
 Data: < f*&#233;            > 00 66 2A E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000010BE92A0D40, 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 0x0000010BE92A5AE0, 16 bytes long.
 Data: <He*&#233;            > 48 65 2A E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000010BE92A5770, 16 bytes long.
 Data: < e*&#233;            > 20 65 2A E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000010BE92A5FE0, 16 bytes long.
 Data: <&#248;d*&#233;            > F8 64 2A E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000010BE92A6120, 16 bytes long.
 Data: <&#208;d*&#233;            > D0 64 2A E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000010BE92A56D0, 16 bytes long.
 Data: <&#168;d*&#233;            > A8 64 2A E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000010BE92A5CC0, 16 bytes long.
 Data: < d*&#233;            > 80 64 2A E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000010BE92A5E00, 16 bytes long.
 Data: <&#176;H*&#233;            > B0 48 2A E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000010BE92A48B0, 40 bytes long.
 Data: < ^*&#233;     B &#235;    > 00 5E 2A E9 0B 01 00 00 80 42 03 EB 0B 01 00 00 
{260} normal block at 0x0000010BE92A5B30, 16 bytes long.
 Data: <`d*&#233;            > 60 64 2A E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000010BE92A5720, 16 bytes long.
 Data: <8d*&#233;            > 38 64 2A E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000010BE92A09E0, 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 0x0000010BE92A5B80, 16 bytes long.
 Data: < d*&#233;            > 10 64 2A E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000010BE92A6410, 992 bytes long.
 Data: < [*&#233;    &#224;	*&#233;    > 80 5B 2A E9 0B 01 00 00 E0 09 2A E9 0B 01 00 00 
{92} normal block at 0x0000010BE92A0860, 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 0x0000010BE929CFA0, 16 bytes long.
 Data: <&#224;&#216;(&#233;            > E0 D8 28 E9 0B 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000010BE928D8E0, 40 bytes long.
 Data: <&#160;&#207;)&#233;    ` *&#233;    > A0 CF 29 E9 0B 01 00 00 60 08 2A E9 0B 01 00 00 
{69} normal block at 0x0000010BE929D1D0, 16 bytes long.
 Data: < &#234;&#225;&#146;&#246;           > 80 EA E1 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000010BE929D680, 16 bytes long.
 Data: <@&#233;&#225;&#146;&#246;           > 40 E9 E1 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000010BE929DBD0, 16 bytes long.
 Data: <&#248;W&#222;&#146;&#246;           > F8 57 DE 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000010BE929D4F0, 16 bytes long.
 Data: <&#216;W&#222;&#146;&#246;           > D8 57 DE 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000010BE929D770, 16 bytes long.
 Data: <P &#222;&#146;&#246;           > 50 04 DE 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000010BE929CF50, 16 bytes long.
 Data: <0 &#222;&#146;&#246;           > 30 04 DE 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000010BE929D090, 16 bytes long.
 Data: <&#224; &#222;&#146;&#246;           > E0 02 DE 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000010BE929D860, 16 bytes long.
 Data: <  &#222;&#146;&#246;           > 10 04 DE 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000010BE929DC20, 16 bytes long.
 Data: <p &#222;&#146;&#246;           > 70 04 DE 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000010BE929DCC0, 16 bytes long.
 Data: < &#192;&#220;&#146;&#246;           > 18 C0 DC 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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