Task 38583346

Name PFKFB3_A25_A05_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND1737_0
Workunit 31547491
Created 14 Dec 2025, 2:07:35 UTC
Sent 14 Dec 2025, 2:07:40 UTC
Report deadline 19 Dec 2025, 2:07:40 UTC
Received 14 Dec 2025, 9:16:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 6 hours 54 min 12 sec
CPU time 6 hours 54 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 824.36 MB
Peak swap size 13.06 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:11:54 (22296): wrapper (7.9.26016): starting
03:11:54 (22296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A05_0.pdb
QB_A25_A05_0.xml
QB_A25_A05_equil.pdb
QB_A25_A05.inpcrd
QB_A25_A05_input.yaml
QB_A25_A05_mdlambda.pdb
QB_A25_A05_min.pdb
QB_A25_A05_npt.pdb
QB_A25_A05.pdb
QB_A25_A05.prmtop
QB_A25_A05_sys.xml
QB_A25_A05_therm.pdb
run.bat
run.sh
03:11:57 (22296): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:11:57 (22296): 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\2\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\2\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
10:16:05 (22296): C:/Windows/system32/cmd.exe exited; CPU time 24852.937500
10:16:05 (22296): 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: 463782077 bytes.
Dumping objects ->
{3835241} normal block at 0x000001CF56D108B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000001CF56D11410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000001CF56D113A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835208} normal block at 0x000001CF56D114F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001CF56D10E60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835166} normal block at 0x000001CF56E01F10, 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) : {3835152} normal block at 0x000001CF551F7CF0, 8 bytes long.
 Data: <   U&#207;   > 00 00 17 55 CF 01 00 00 
{3833957} normal block at 0x000001CF551F8290, 8 bytes long.
 Data: <&#224;*&#233;V&#207;   > E0 2A E9 56 CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001CF55202500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CF551EDC60, 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 0x000001CF55203AE0, 16 bytes long.
 Data: <(H U&#207;           > 28 48 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CF55203CC0, 16 bytes long.
 Data: < H U&#207;           > 00 48 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CF551FC630, 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 0x000001CF55203C20, 16 bytes long.
 Data: <&#216;G U&#207;           > D8 47 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CF552039A0, 16 bytes long.
 Data: <&#176;G U&#207;           > B0 47 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CF55204210, 16 bytes long.
 Data: < G U&#207;           > 88 47 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CF55203810, 16 bytes long.
 Data: <`G U&#207;           > 60 47 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CF551FDDD0, 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 0x000001CF552037C0, 16 bytes long.
 Data: <&#216;3 U&#207;           > D8 33 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CF551FC5D0, 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 0x000001CF55204170, 16 bytes long.
 Data: <&#176;3 U&#207;           > B0 33 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CF552041C0, 16 bytes long.
 Data: < 3 U&#207;           > 88 33 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CF552040D0, 16 bytes long.
 Data: <`3 U&#207;           > 60 33 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CF55203770, 16 bytes long.
 Data: <83 U&#207;           > 38 33 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CF55203950, 16 bytes long.
 Data: < 3 U&#207;           > 10 33 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CF55204300, 16 bytes long.
 Data: <&#232;2 U&#207;           > E8 32 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CF551FCBD0, 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 0x000001CF55204490, 16 bytes long.
 Data: <&#192;2 U&#207;           > C0 32 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CF552032C0, 320 bytes long.
 Data: < D U&#207;   &#208;&#203; U&#207;   > 90 44 20 55 CF 01 00 00 D0 CB 1F 55 CF 01 00 00 
{274} normal block at 0x000001CF55203A90, 16 bytes long.
 Data: <@G U&#207;           > 40 47 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CF55203EA0, 16 bytes long.
 Data: < G U&#207;           > 18 47 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CF551FCD50, 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 0x000001CF552043F0, 16 bytes long.
 Data: <&#240;F U&#207;           > F0 46 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CF551FC690, 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 0x000001CF55203900, 16 bytes long.
 Data: <8F U&#207;           > 38 46 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CF552035E0, 16 bytes long.
 Data: < F U&#207;           > 10 46 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CF552043A0, 16 bytes long.
 Data: <&#232;E U&#207;           > E8 45 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CF55204120, 16 bytes long.
 Data: <&#192;E U&#207;           > C0 45 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CF552038B0, 16 bytes long.
 Data: < E U&#207;           > 98 45 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CF55204080, 16 bytes long.
 Data: <pE U&#207;           > 70 45 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CF55203E00, 16 bytes long.
 Data: < &#224; U&#207;           > 00 E0 1F 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CF551FE000, 40 bytes long.
 Data: < > U&#207;     &#224;V&#207;   > 00 3E 20 55 CF 01 00 00 10 1F E0 56 CF 01 00 00 
{260} normal block at 0x000001CF55204350, 16 bytes long.
 Data: <PE U&#207;           > 50 45 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CF55203720, 16 bytes long.
 Data: <(E U&#207;           > 28 45 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CF551FC3F0, 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 0x000001CF55203A40, 16 bytes long.
 Data: < E U&#207;           > 00 45 20 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CF55204500, 992 bytes long.
 Data: <@: U&#207;   &#240;&#195; U&#207;   > 40 3A 20 55 CF 01 00 00 F0 C3 1F 55 CF 01 00 00 
{92} normal block at 0x000001CF551FCDB0, 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 0x000001CF551F8380, 16 bytes long.
 Data: <&#224;&#224; U&#207;           > E0 E0 1F 55 CF 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001CF551FE0E0, 40 bytes long.
 Data: < &#131; U&#207;   &#176;&#205; U&#207;   > 80 83 1F 55 CF 01 00 00 B0 CD 1F 55 CF 01 00 00 
{69} normal block at 0x000001CF551F81F0, 16 bytes long.
 Data: < &#234;\&#248;&#246;           > 80 EA 5C F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CF551F8010, 16 bytes long.
 Data: <@&#233;\&#248;&#246;           > 40 E9 5C F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CF551F8240, 16 bytes long.
 Data: <&#248;WY&#248;&#246;           > F8 57 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CF551F7570, 16 bytes long.
 Data: <&#216;WY&#248;&#246;           > D8 57 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CF551F7F20, 16 bytes long.
 Data: <P Y&#248;&#246;           > 50 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CF551F7C50, 16 bytes long.
 Data: <0 Y&#248;&#246;           > 30 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CF551F7700, 16 bytes long.
 Data: <&#224; Y&#248;&#246;           > E0 02 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CF551F7A70, 16 bytes long.
 Data: <  Y&#248;&#246;           > 10 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CF551F7A20, 16 bytes long.
 Data: <p Y&#248;&#246;           > 70 04 59 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CF551F83D0, 16 bytes long.
 Data: < &#192;W&#248;&#246;           > 18 C0 57 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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