Task 38582749

Name PFKFB3_A28_A32_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND3313_0
Workunit 31547012
Created 13 Dec 2025, 11:03:37 UTC
Sent 13 Dec 2025, 11:03:39 UTC
Report deadline 18 Dec 2025, 11:03:39 UTC
Received 13 Dec 2025, 19:13:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 7 hours 4 min 56 sec
CPU time 7 hours 2 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 805.95 MB
Peak swap size 13.30 GB
Peak disk usage 3.73 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
04:07:11 (6764): wrapper (7.9.26016): starting
04:07:11 (6764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A32_0.pdb
QB_A28_A32_0.xml
QB_A28_A32_equil.pdb
QB_A28_A32.inpcrd
QB_A28_A32_input.yaml
QB_A28_A32_mdlambda.pdb
QB_A28_A32_min.pdb
QB_A28_A32_npt.pdb
QB_A28_A32.pdb
QB_A28_A32.prmtop
QB_A28_A32_sys.xml
QB_A28_A32_therm.pdb
run.bat
run.sh
04:07:13 (6764): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:07:13 (6764): 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\20\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\20\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
11:11:25 (6764): C:/Windows/system32/cmd.exe exited; CPU time 25355.187500
11:11:25 (6764): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 411551103 bytes.
Dumping objects ->
{3835310} normal block at 0x00000248C0E77870, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x00000248C0E77410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x00000248C0E76C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x00000248BF145DA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x00000248BF145D30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x00000248C0E7E470, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x00000248C0EDF320, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835221} normal block at 0x00000248BF13E300, 8 bytes long.
 Data: <   &#191;H   > 00 00 0D BF 48 02 00 00 
{3834573} normal block at 0x00000248C0EDFD70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000248BF13E120, 8 bytes long.
 Data: <P&#235;&#221;&#192;H   > 50 EB DD C0 48 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000248BF132A00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000248BF12E4E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000248BF146990, 16 bytes long.
 Data: <&#216;v &#191;H           > D8 76 14 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000248BF146C60, 16 bytes long.
 Data: <&#176;v &#191;H           > B0 76 14 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000248BF140420, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000248BF146670, 16 bytes long.
 Data: < v &#191;H           > 88 76 14 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000248BF147020, 16 bytes long.
 Data: <`v &#191;H           > 60 76 14 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000248BF146AD0, 16 bytes long.
 Data: <8v &#191;H           > 38 76 14 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000248BF146A80, 16 bytes long.
 Data: < v &#191;H           > 10 76 14 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000248BF145EF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000248BF147340, 16 bytes long.
 Data: <   &#191;H           > 98 10 13 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000248BF1407E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000248BF1467B0, 16 bytes long.
 Data: <p  &#191;H           > 70 10 13 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000248BF146850, 16 bytes long.
 Data: <H  &#191;H           > 48 10 13 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000248BF1469E0, 16 bytes long.
 Data: <   &#191;H           > 20 10 13 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000248BF146530, 16 bytes long.
 Data: <&#248;  &#191;H           > F8 0F 13 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000248BF1464E0, 16 bytes long.
 Data: <&#208;  &#191;H           > D0 0F 13 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000248BF146620, 16 bytes long.
 Data: <&#168;  &#191;H           > A8 0F 13 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000248BF140F00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000248BF146CB0, 16 bytes long.
 Data: <   &#191;H           > 80 0F 13 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000248BF130F80, 320 bytes long.
 Data: <&#176;l &#191;H      &#191;H   > B0 6C 14 BF 48 02 00 00 00 0F 14 BF 48 02 00 00 
{275} normal block at 0x00000248BF146BC0, 16 bytes long.
 Data: <&#240;u &#191;H           > F0 75 14 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000248BF146440, 16 bytes long.
 Data: <&#200;u &#191;H           > C8 75 14 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000248BF1404E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000248BF146FD0, 16 bytes long.
 Data: <&#160;u &#191;H           > A0 75 14 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000248BF140A80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000248BF1472A0, 16 bytes long.
 Data: <&#232;t &#191;H           > E8 74 14 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000248BF146580, 16 bytes long.
 Data: <&#192;t &#191;H           > C0 74 14 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000248BF146DA0, 16 bytes long.
 Data: < t &#191;H           > 98 74 14 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000248BF146E90, 16 bytes long.
 Data: <pt &#191;H           > 70 74 14 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000248BF146DF0, 16 bytes long.
 Data: <Ht &#191;H           > 48 74 14 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000248BF1465D0, 16 bytes long.
 Data: < t &#191;H           > 20 74 14 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000248BF146490, 16 bytes long.
 Data: <&#224;[ &#191;H           > E0 5B 14 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000248BF145BE0, 40 bytes long.
 Data: < d &#191;H   p&#228;&#231;&#192;H   > 90 64 14 BF 48 02 00 00 70 E4 E7 C0 48 02 00 00 
{261} normal block at 0x00000248BF146F80, 16 bytes long.
 Data: < t &#191;H           > 00 74 14 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000248BF146F30, 16 bytes long.
 Data: <&#216;s &#191;H           > D8 73 14 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000248BF1402A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000248BF146940, 16 bytes long.
 Data: <&#176;s &#191;H           > B0 73 14 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000248BF1473B0, 992 bytes long.
 Data: <@i &#191;H   &#160;  &#191;H   > 40 69 14 BF 48 02 00 00 A0 02 14 BF 48 02 00 00 
{93} normal block at 0x00000248BF140480, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000248BF13E800, 16 bytes long.
 Data: < ^ &#191;H           > 80 5E 14 BF 48 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000248BF145E80, 40 bytes long.
 Data: < &#232; &#191;H      &#191;H   > 00 E8 13 BF 48 02 00 00 80 04 14 BF 48 02 00 00 
{70} normal block at 0x00000248BF13DD60, 16 bytes long.
 Data: < &#234;&#216;&#194;&#246;           > 80 EA D8 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000248BF13E710, 16 bytes long.
 Data: <@&#233;&#216;&#194;&#246;           > 40 E9 D8 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000248BF13EA30, 16 bytes long.
 Data: <&#248;W&#213;&#194;&#246;           > F8 57 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000248BF13E440, 16 bytes long.
 Data: <&#216;W&#213;&#194;&#246;           > D8 57 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000248BF13E620, 16 bytes long.
 Data: <P &#213;&#194;&#246;           > 50 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000248BF13E530, 16 bytes long.
 Data: <0 &#213;&#194;&#246;           > 30 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000248BF13E5D0, 16 bytes long.
 Data: <&#224; &#213;&#194;&#246;           > E0 02 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000248BF13DE00, 16 bytes long.
 Data: <  &#213;&#194;&#246;           > 10 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000248BF13DDB0, 16 bytes long.
 Data: <p &#213;&#194;&#246;           > 70 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000248BF13EAD0, 16 bytes long.
 Data: < &#192;&#211;&#194;&#246;           > 18 C0 D3 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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