Task 38582276

Name PFKFB3_A18_A03_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND2315_0
Workunit 31546610
Created 13 Dec 2025, 0:43:44 UTC
Sent 13 Dec 2025, 0:43:47 UTC
Report deadline 18 Dec 2025, 0:43:47 UTC
Received 13 Dec 2025, 7:00:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631733
Run time 6 hours 13 min 16 sec
CPU time 5 hours 58 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,298.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 779.84 MB
Peak swap size 6.86 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
19:45:55 (186660): wrapper (7.9.26016): starting
19:45:55 (186660): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A03_0.pdb
QB_A18_A03_0.xml
QB_A18_A03_equil.pdb
QB_A18_A03.inpcrd
QB_A18_A03_input.yaml
QB_A18_A03_mdlambda.pdb
QB_A18_A03_min.pdb
QB_A18_A03_npt.pdb
QB_A18_A03.pdb
QB_A18_A03.prmtop
QB_A18_A03_sys.xml
QB_A18_A03_therm.pdb
run.bat
run.sh
19:46:15 (186660): Library/usr/bin/tar.exe exited; CPU time 0.203125
19:46:15 (186660): 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
01:59:37 (186660): C:/Windows/system32/cmd.exe exited; CPU time 21538.500000
01:59:37 (186660): 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: 348779797 bytes.
Dumping objects ->
{3835273} normal block at 0x00000288FD10FDD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x00000288FD10FF20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x00000288FD110460, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835240} normal block at 0x00000288FD110230, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x00000288FD110AF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835198} normal block at 0x00000288FEFCA5F0, 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) : {3835185} normal block at 0x00000288FD111230, 8 bytes long.
 Data: <  Z&#253;    > 00 00 5A FD 88 02 00 00 
{3833957} normal block at 0x00000288FD110EC0, 8 bytes long.
 Data: < &#200; &#253;    > 00 C8 10 FD 88 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000288FD0EFCF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000288FD0F7750, 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 0x00000288FD111000, 16 bytes long.
 Data: <H" &#253;            > 48 22 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000288FD111370, 16 bytes long.
 Data: < " &#253;            > 20 22 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000288FD11CFF0, 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 0x00000288FD111320, 16 bytes long.
 Data: <&#248;! &#253;            > F8 21 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000288FD1112D0, 16 bytes long.
 Data: <&#208;! &#253;            > D0 21 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000288FD110D80, 16 bytes long.
 Data: <&#168;! &#253;            > A8 21 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000288FD111C30, 16 bytes long.
 Data: < ! &#253;            > 80 21 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000288FD10E5F0, 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 0x00000288FD111BE0, 16 bytes long.
 Data: <X$ &#253;            > 58 24 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000288FD11D290, 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 0x00000288FD111280, 16 bytes long.
 Data: <0$ &#253;            > 30 24 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000288FD1119B0, 16 bytes long.
 Data: < $ &#253;            > 08 24 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000288FD111550, 16 bytes long.
 Data: <&#224;# &#253;            > E0 23 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000288FD111960, 16 bytes long.
 Data: <&#184;# &#253;            > B8 23 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000288FD1111E0, 16 bytes long.
 Data: < # &#253;            > 90 23 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000288FD111B40, 16 bytes long.
 Data: <h# &#253;            > 68 23 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000288FD11D350, 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 0x00000288FD1118C0, 16 bytes long.
 Data: <@# &#253;            > 40 23 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000288FD112340, 320 bytes long.
 Data: <&#192;  &#253;    P&#211; &#253;    > C0 18 11 FD 88 02 00 00 50 D3 11 FD 88 02 00 00 
{274} normal block at 0x00000288FD111820, 16 bytes long.
 Data: <`! &#253;            > 60 21 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000288FD111410, 16 bytes long.
 Data: <8! &#253;            > 38 21 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000288FD11D530, 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 0x00000288FD111190, 16 bytes long.
 Data: < ! &#253;            > 10 21 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000288FD11DB30, 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 0x00000288FD111140, 16 bytes long.
 Data: <X  &#253;            > 58 20 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000288FD111910, 16 bytes long.
 Data: <0  &#253;            > 30 20 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000288FD111870, 16 bytes long.
 Data: <   &#253;            > 08 20 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000288FD110D30, 16 bytes long.
 Data: <&#224;  &#253;            > E0 1F 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000288FD110FB0, 16 bytes long.
 Data: <&#184;  &#253;            > B8 1F 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000288FD1110F0, 16 bytes long.
 Data: <   &#253;            > 90 1F 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000288FD110DD0, 16 bytes long.
 Data: <&#160;&#235; &#253;            > A0 EB 10 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000288FD10EBA0, 40 bytes long.
 Data: <&#208;  &#253;    &#240;&#165;&#252;&#254;    > D0 0D 11 FD 88 02 00 00 F0 A5 FC FE 88 02 00 00 
{260} normal block at 0x00000288FD111730, 16 bytes long.
 Data: <p  &#253;            > 70 1F 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000288FD111B90, 16 bytes long.
 Data: <H  &#253;            > 48 1F 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000288FD11DAD0, 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 0x00000288FD111780, 16 bytes long.
 Data: <   &#253;            > 20 1F 11 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000288FD111F20, 992 bytes long.
 Data: <   &#253;    &#208;&#218; &#253;    > 80 17 11 FD 88 02 00 00 D0 DA 11 FD 88 02 00 00 
{92} normal block at 0x00000288FD101670, 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 0x00000288FD105820, 16 bytes long.
 Data: < &#232; &#253;            > 90 E8 10 FD 88 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000288FD10E890, 40 bytes long.
 Data: < X &#253;    p  &#253;    > 20 58 10 FD 88 02 00 00 70 16 10 FD 88 02 00 00 
{69} normal block at 0x00000288FD105730, 16 bytes long.
 Data: < &#234;.&#216;&#246;           > 80 EA 2E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000288FD105690, 16 bytes long.
 Data: <@&#233;.&#216;&#246;           > 40 E9 2E D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000288FD1054B0, 16 bytes long.
 Data: <&#248;W+&#216;&#246;           > F8 57 2B D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000288FD105230, 16 bytes long.
 Data: <&#216;W+&#216;&#246;           > D8 57 2B D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000288FD105190, 16 bytes long.
 Data: <P +&#216;&#246;           > 50 04 2B D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000288FD105140, 16 bytes long.
 Data: <0 +&#216;&#246;           > 30 04 2B D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000288FD105E60, 16 bytes long.
 Data: <&#224; +&#216;&#246;           > E0 02 2B D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000288FD105DC0, 16 bytes long.
 Data: <  +&#216;&#246;           > 10 04 2B D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000288FD106040, 16 bytes long.
 Data: <p +&#216;&#246;           > 70 04 2B D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000288FD105E10, 16 bytes long.
 Data: < &#192;)&#216;&#246;           > 18 C0 29 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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