Task 38584395

Name PFKFB3_A41_A40_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND6879_0
Workunit 31547962
Created 17 Dec 2025, 16:03:23 UTC
Sent 17 Dec 2025, 16:03:29 UTC
Report deadline 22 Dec 2025, 16:03:29 UTC
Received 17 Dec 2025, 22:28:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647185
Run time 6 hours 22 min 50 sec
CPU time 6 hours 3 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,985.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 795.29 MB
Peak swap size 7.03 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:05:56 (9632): wrapper (7.9.26016): starting
16:05:56 (9632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A40_0.pdb
QB_A41_A40_0.xml
QB_A41_A40_equil.pdb
QB_A41_A40.inpcrd
QB_A41_A40_input.yaml
QB_A41_A40_mdlambda.pdb
QB_A41_A40_min.pdb
QB_A41_A40_npt.pdb
QB_A41_A40.pdb
QB_A41_A40.prmtop
QB_A41_A40_sys.xml
QB_A41_A40_therm.pdb
run.bat
run.sh
16:05:59 (9632): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:05:59 (9632): 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\1\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\1\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
22:27:12 (9632): C:/Windows/system32/cmd.exe exited; CPU time 21814.359375
22:27:12 (9632): 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: 347772799 bytes.
Dumping objects ->
{3835465} normal block at 0x0000014F22503630, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835454} normal block at 0x0000014F22503A20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835443} normal block at 0x0000014F22503400, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835432} normal block at 0x0000014F22503390, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835421} normal block at 0x0000014F20884A20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835390} normal block at 0x0000014F22474900, 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) : {3835377} normal block at 0x0000014F2087DEA0, 8 bytes long.
 Data: <  &#194; O   > 00 00 C2 20 4F 01 00 00 
{3833965} normal block at 0x0000014F2087E030, 8 bytes long.
 Data: <&#176;8M"O   > B0 38 4D 22 4F 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000014F20870C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000014F208722A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000014F20886680, 16 bytes long.
 Data: <hj  O           > 68 6A 88 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000014F20886270, 16 bytes long.
 Data: <@j  O           > 40 6A 88 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000014F2087F830, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000014F20886130, 16 bytes long.
 Data: < j  O           > 18 6A 88 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000014F208864A0, 16 bytes long.
 Data: <&#240;i  O           > F0 69 88 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014F20885820, 16 bytes long.
 Data: <&#200;i  O           > C8 69 88 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000014F208860E0, 16 bytes long.
 Data: <&#160;i  O           > A0 69 88 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014F20884B00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000014F20885AA0, 16 bytes long.
 Data: <X &#135; O           > 58 08 87 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014F2087F7D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000014F20885B90, 16 bytes long.
 Data: <0 &#135; O           > 30 08 87 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014F208857D0, 16 bytes long.
 Data: <  &#135; O           > 08 08 87 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014F20886040, 16 bytes long.
 Data: <&#224; &#135; O           > E0 07 87 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014F20886450, 16 bytes long.
 Data: <&#184; &#135; O           > B8 07 87 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014F20885E60, 16 bytes long.
 Data: <&#144; &#135; O           > 90 07 87 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014F20885EB0, 16 bytes long.
 Data: <h &#135; O           > 68 07 87 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014F2087FA70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000014F20885E10, 16 bytes long.
 Data: <@ &#135; O           > 40 07 87 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014F20870740, 320 bytes long.
 Data: < ^  O   p&#250;&#135; O   > 10 5E 88 20 4F 01 00 00 70 FA 87 20 4F 01 00 00 
{278} normal block at 0x0000014F20885FF0, 16 bytes long.
 Data: <&#128;i  O           > 80 69 88 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000014F20886400, 16 bytes long.
 Data: <Xi  O           > 58 69 88 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014F2087F770, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000014F20886540, 16 bytes long.
 Data: <0i  O           > 30 69 88 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014F20880370, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000014F20885DC0, 16 bytes long.
 Data: <xh  O           > 78 68 88 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000014F20885780, 16 bytes long.
 Data: <Ph  O           > 50 68 88 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014F20885F50, 16 bytes long.
 Data: <(h  O           > 28 68 88 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014F20885FA0, 16 bytes long.
 Data: < h  O           > 00 68 88 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014F20885BE0, 16 bytes long.
 Data: <&#216;g  O           > D8 67 88 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014F208861D0, 16 bytes long.
 Data: <&#176;g  O           > B0 67 88 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014F208866D0, 16 bytes long.
 Data: <&#144;J  O           > 90 4A 88 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014F20884A90, 40 bytes long.
 Data: <&#208;f  O    IG"O   > D0 66 88 20 4F 01 00 00 00 49 47 22 4F 01 00 00 
{264} normal block at 0x0000014F20885F00, 16 bytes long.
 Data: <&#144;g  O           > 90 67 88 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014F20885D70, 16 bytes long.
 Data: <hg  O           > 68 67 88 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014F20880250, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000014F20886180, 16 bytes long.
 Data: <@g  O           > 40 67 88 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000014F20886740, 992 bytes long.
 Data: <&#128;a  O   P   O   > 80 61 88 20 4F 01 00 00 50 02 88 20 4F 01 00 00 
{96} normal block at 0x0000014F2087F530, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000014F2087DE50, 16 bytes long.
 Data: <@I  O           > 40 49 88 20 4F 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000014F20884940, 40 bytes long.
 Data: <P&#222;&#135; O   0&#245;&#135; O   > 50 DE 87 20 4F 01 00 00 30 F5 87 20 4F 01 00 00 
{73} normal block at 0x0000014F2087D630, 16 bytes long.
 Data: <&#128;&#234;&#242;&#143;&#247;           > 80 EA F2 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000014F2087DC20, 16 bytes long.
 Data: <@&#233;&#242;&#143;&#247;           > 40 E9 F2 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000014F2087D9A0, 16 bytes long.
 Data: <&#248;W&#239;&#143;&#247;           > F8 57 EF 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000014F2087D950, 16 bytes long.
 Data: <&#216;W&#239;&#143;&#247;           > D8 57 EF 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000014F2087E080, 16 bytes long.
 Data: <P &#239;&#143;&#247;           > 50 04 EF 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014F2087D860, 16 bytes long.
 Data: <0 &#239;&#143;&#247;           > 30 04 EF 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014F2087DE00, 16 bytes long.
 Data: <&#224; &#239;&#143;&#247;           > E0 02 EF 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014F2087D360, 16 bytes long.
 Data: <  &#239;&#143;&#247;           > 10 04 EF 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014F2087D400, 16 bytes long.
 Data: <p &#239;&#143;&#247;           > 70 04 EF 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014F2087D900, 16 bytes long.
 Data: < &#192;&#237;&#143;&#247;           > 18 C0 ED 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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