Task 38584527

Name PFKFB3_A28_A37_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND8094_0
Workunit 31548081
Created 17 Dec 2025, 17:41:57 UTC
Sent 17 Dec 2025, 17:41:59 UTC
Report deadline 22 Dec 2025, 17:41:59 UTC
Received 18 Dec 2025, 9:57:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637789
Run time 16 hours 7 min 1 sec
CPU time 16 hours 7 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,906.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 791.05 MB
Peak swap size 14.34 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:57:51 (16272): wrapper (7.9.26016): starting
12:57:51 (16272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A37_0.pdb
QB_A28_A37_0.xml
QB_A28_A37_equil.pdb
QB_A28_A37.inpcrd
QB_A28_A37_input.yaml
QB_A28_A37_mdlambda.pdb
QB_A28_A37_min.pdb
QB_A28_A37_npt.pdb
QB_A28_A37.pdb
QB_A28_A37.prmtop
QB_A28_A37_sys.xml
QB_A28_A37_therm.pdb
run.bat
run.sh
12:57:54 (16272): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:57:54 (16272): 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
04:55:56 (16272): C:/Windows/system32/cmd.exe exited; CPU time 58021.343750
04:55:56 (16272): 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: 1146435085 bytes.
Dumping objects ->
{3835195} normal block at 0x0000010D45201A60, 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 0x0000010D45201DE0, 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 0x0000010D45201830, 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 0x0000010D45201910, 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 0x0000010D45201C90, 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 0x0000010D452F4120, 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 0x0000010D4344C740, 8 bytes long.
 Data: <  ?C    > 00 00 3F 43 0D 01 00 00 
{3833949} normal block at 0x0000010D4344C560, 8 bytes long.
 Data: <&#160; 5E    > A0 0C 35 45 0D 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000010D434510C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000010D4343DEF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000010D434475A0, 16 bytes long.
 Data: <&#232;7EC            > E8 37 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000010D43447190, 16 bytes long.
 Data: <&#192;7EC            > C0 37 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000010D4344DDC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000010D43447460, 16 bytes long.
 Data: < 7EC            > 98 37 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000010D43447140, 16 bytes long.
 Data: <p7EC            > 70 37 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000010D43446F60, 16 bytes long.
 Data: <H7EC            > 48 37 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000010D434474B0, 16 bytes long.
 Data: < 7EC            > 20 37 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000010D4344BC80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000010D43446F10, 16 bytes long.
 Data: <  EC            > 98 1F 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000010D4344D2E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000010D43446E70, 16 bytes long.
 Data: <p EC            > 70 1F 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000010D43446E20, 16 bytes long.
 Data: <H EC            > 48 1F 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000010D434476E0, 16 bytes long.
 Data: <  EC            > 20 1F 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000010D434470A0, 16 bytes long.
 Data: <&#248; EC            > F8 1E 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000010D4344C6F0, 16 bytes long.
 Data: <&#208; EC            > D0 1E 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000010D4344C6A0, 16 bytes long.
 Data: <&#168; EC            > A8 1E 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000010D4344DCA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000010D4344C880, 16 bytes long.
 Data: <  EC            > 80 1E 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000010D43451E80, 320 bytes long.
 Data: < &#200;DC    &#160;&#220;DC    > 80 C8 44 43 0D 01 00 00 A0 DC 44 43 0D 01 00 00 
{270} normal block at 0x0000010D4344C650, 16 bytes long.
 Data: < 7EC            > 00 37 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000010D4344C5B0, 16 bytes long.
 Data: <&#216;6EC            > D8 36 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000010D4344DA60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000010D4344C510, 16 bytes long.
 Data: <&#176;6EC            > B0 36 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000010D4344DD60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000010D4344C3D0, 16 bytes long.
 Data: <&#248;5EC            > F8 35 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000010D4344C380, 16 bytes long.
 Data: <&#208;5EC            > D0 35 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000010D4344C830, 16 bytes long.
 Data: <&#168;5EC            > A8 35 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000010D4344C330, 16 bytes long.
 Data: < 5EC            > 80 35 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000010D4344C8D0, 16 bytes long.
 Data: <X5EC            > 58 35 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000010D4344C240, 16 bytes long.
 Data: <05EC            > 30 35 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000010D4344C600, 16 bytes long.
 Data: < &#191;DC            > 20 BF 44 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000010D4344BF20, 40 bytes long.
 Data: < &#198;DC     A/E    > 00 C6 44 43 0D 01 00 00 20 41 2F 45 0D 01 00 00 
{256} normal block at 0x0000010D4344C4C0, 16 bytes long.
 Data: < 5EC            > 10 35 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000010D4344C7E0, 16 bytes long.
 Data: <&#232;4EC            > E8 34 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000010D4344D220, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000010D4344C2E0, 16 bytes long.
 Data: <&#192;4EC            > C0 34 45 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000010D434534C0, 992 bytes long.
 Data: <&#224;&#194;DC     &#210;DC    > E0 C2 44 43 0D 01 00 00 20 D2 44 43 0D 01 00 00 
{88} normal block at 0x0000010D4344DB80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000010D43447AA0, 16 bytes long.
 Data: <&#208;&#189;DC            > D0 BD 44 43 0D 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000010D4344BDD0, 40 bytes long.
 Data: <&#160;zDC     &#219;DC    > A0 7A 44 43 0D 01 00 00 80 DB 44 43 0D 01 00 00 
{65} normal block at 0x0000010D434473C0, 16 bytes long.
 Data: < &#234;&#150;P&#247;           > 80 EA 96 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000010D43447820, 16 bytes long.
 Data: <@&#233;&#150;P&#247;           > 40 E9 96 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000010D43446C90, 16 bytes long.
 Data: <&#248;W&#147;P&#247;           > F8 57 93 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000010D43447870, 16 bytes long.
 Data: <&#216;W&#147;P&#247;           > D8 57 93 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000010D43447280, 16 bytes long.
 Data: <P &#147;P&#247;           > 50 04 93 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000010D43446FB0, 16 bytes long.
 Data: <0 &#147;P&#247;           > 30 04 93 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000010D43447AF0, 16 bytes long.
 Data: <&#224; &#147;P&#247;           > E0 02 93 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000010D43447A50, 16 bytes long.
 Data: <  &#147;P&#247;           > 10 04 93 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000010D434477D0, 16 bytes long.
 Data: <p &#147;P&#247;           > 70 04 93 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000010D43447000, 16 bytes long.
 Data: < &#192;&#145;P&#247;           > 18 C0 91 50 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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