Task 38581119

Name PFKFB3_A16_A03_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND2349_0
Workunit 31545645
Created 12 Dec 2025, 10:35:02 UTC
Sent 12 Dec 2025, 10:35:09 UTC
Report deadline 17 Dec 2025, 10:35:09 UTC
Received 14 Dec 2025, 1:10:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550227
Run time 12 hours 10 min 37 sec
CPU time 11 hours 34 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,809.25 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 744.13 MB
Peak swap size 5.34 GB
Peak disk usage 4.22 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:57:20 (18740): wrapper (7.9.26016): starting
04:57:20 (18740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A03_0.pdb
QB_A16_A03_0.xml
QB_A16_A03_equil.pdb
QB_A16_A03.inpcrd
QB_A16_A03_input.yaml
QB_A16_A03_mdlambda.pdb
QB_A16_A03_min.pdb
QB_A16_A03_npt.pdb
QB_A16_A03.pdb
QB_A16_A03.prmtop
QB_A16_A03_sys.xml
QB_A16_A03_therm.pdb
run.bat
run.sh
04:57:24 (18740): Library/usr/bin/tar.exe exited; CPU time 0.046875
04:57:24 (18740): 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\3\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\3\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
17:06:27 (18740): C:/Windows/system32/cmd.exe exited; CPU time 41689.453125
17:06:27 (18740): 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: 653943293 bytes.
Dumping objects ->
{3835215} normal block at 0x00000149A205FD70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x00000149A20605C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x00000149A2060860, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835182} normal block at 0x00000149A2060470, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x00000149A205FB40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835140} normal block at 0x00000149A1FBCC00, 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) : {3835127} normal block at 0x00000149A04C0320, 8 bytes long.
 Data: <  &#213;&#161;I   > 00 00 D5 A1 49 01 00 00 
{3833943} normal block at 0x00000149A04C0A00, 8 bytes long.
 Data: <0&#234;Y&#160;I   > 30 EA 59 A0 49 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000149A04C0BD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000149A04A6620, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x00000149A04B6500, 16 bytes long.
 Data: < 2L&#160;I           > 08 32 4C A0 49 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000149A04B62D0, 16 bytes long.
 Data: <&#224;1L&#160;I           > E0 31 4C A0 49 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000149A04BADC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x00000149A04B6550, 16 bytes long.
 Data: <&#184;1L&#160;I           > B8 31 4C A0 49 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000149A04B5FB0, 16 bytes long.
 Data: < 1L&#160;I           > 90 31 4C A0 49 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000149A04B64B0, 16 bytes long.
 Data: <h1L&#160;I           > 68 31 4C A0 49 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000149A04B6960, 16 bytes long.
 Data: <@1L&#160;I           > 40 31 4C A0 49 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000149A04BC970, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x00000149A04B6280, 16 bytes long.
 Data: <h&#190;J&#160;I           > 68 BE 4A A0 49 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000149A04BAA00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x00000149A04B6910, 16 bytes long.
 Data: <@&#190;J&#160;I           > 40 BE 4A A0 49 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000149A04B5F10, 16 bytes long.
 Data: < &#190;J&#160;I           > 18 BE 4A A0 49 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000149A04B68C0, 16 bytes long.
 Data: <&#240;&#189;J&#160;I           > F0 BD 4A A0 49 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000149A04B6230, 16 bytes long.
 Data: <&#200;&#189;J&#160;I           > C8 BD 4A A0 49 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000149A04C05F0, 16 bytes long.
 Data: <&#160;&#189;J&#160;I           > A0 BD 4A A0 49 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000149A04C0500, 16 bytes long.
 Data: <x&#189;J&#160;I           > 78 BD 4A A0 49 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000149A04BB540, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{269} normal block at 0x00000149A04C04B0, 16 bytes long.
 Data: <P&#189;J&#160;I           > 50 BD 4A A0 49 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000149A04ABD50, 320 bytes long.
 Data: <&#176; L&#160;I   @&#181;K&#160;I   > B0 04 4C A0 49 01 00 00 40 B5 4B A0 49 01 00 00 
{267} normal block at 0x00000149A04C0410, 16 bytes long.
 Data: < 1L&#160;I           > 20 31 4C A0 49 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000149A04C0960, 16 bytes long.
 Data: <&#248;0L&#160;I           > F8 30 4C A0 49 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000149A04BB4E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x00000149A04C08C0, 16 bytes long.
 Data: <&#208;0L&#160;I           > D0 30 4C A0 49 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000149A04BAB80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x00000149A04C03C0, 16 bytes long.
 Data: < 0L&#160;I           > 18 30 4C A0 49 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000149A04C0460, 16 bytes long.
 Data: <&#240;/L&#160;I           > F0 2F 4C A0 49 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000149A04C0870, 16 bytes long.
 Data: <&#200;/L&#160;I           > C8 2F 4C A0 49 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000149A04C02D0, 16 bytes long.
 Data: <&#160;/L&#160;I           > A0 2F 4C A0 49 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000149A04C0910, 16 bytes long.
 Data: <x/L&#160;I           > 78 2F 4C A0 49 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000149A04C09B0, 16 bytes long.
 Data: <P/L&#160;I           > 50 2F 4C A0 49 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000149A04C0690, 16 bytes long.
 Data: <&#192;&#202;K&#160;I           > C0 CA 4B A0 49 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000149A04BCAC0, 40 bytes long.
 Data: <  L&#160;I    &#204;&#251;&#161;I   > 90 06 4C A0 49 01 00 00 00 CC FB A1 49 01 00 00 
{253} normal block at 0x00000149A04C0820, 16 bytes long.
 Data: <0/L&#160;I           > 30 2F 4C A0 49 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000149A04C0640, 16 bytes long.
 Data: < /L&#160;I           > 08 2F 4C A0 49 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000149A04BABE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x00000149A04C06E0, 16 bytes long.
 Data: <&#224;.L&#160;I           > E0 2E 4C A0 49 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000149A04C2EE0, 992 bytes long.
 Data: <&#224; L&#160;I   &#224;&#171;K&#160;I   > E0 06 4C A0 49 01 00 00 E0 AB 4B A0 49 01 00 00 
{85} normal block at 0x00000149A04BB300, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x00000149A04B66E0, 16 bytes long.
 Data: <@&#199;K&#160;I           > 40 C7 4B A0 49 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000149A04BC740, 40 bytes long.
 Data: <&#224;fK&#160;I    &#179;K&#160;I   > E0 66 4B A0 49 01 00 00 00 B3 4B A0 49 01 00 00 
{62} normal block at 0x00000149A04B6690, 16 bytes long.
 Data: < &#234;&#137;q&#246;           > 80 EA 89 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000149A04B65F0, 16 bytes long.
 Data: <@&#233;&#137;q&#246;           > 40 E9 89 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000149A04B6AF0, 16 bytes long.
 Data: <&#248;W&#134;q&#246;           > F8 57 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000149A04B67D0, 16 bytes long.
 Data: <&#216;W&#134;q&#246;           > D8 57 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000149A04B6AA0, 16 bytes long.
 Data: <P &#134;q&#246;           > 50 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000149A04B5CE0, 16 bytes long.
 Data: <0 &#134;q&#246;           > 30 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000149A04B6640, 16 bytes long.
 Data: <&#224; &#134;q&#246;           > E0 02 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000149A04B5D30, 16 bytes long.
 Data: <  &#134;q&#246;           > 10 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000149A04B60A0, 16 bytes long.
 Data: <p &#134;q&#246;           > 70 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000149A04B69B0, 16 bytes long.
 Data: < &#192;&#132;q&#246;           > 18 C0 84 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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