Task 38583538

Name PFKFB3_A16_A03_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND6597_0
Workunit 31547641
Created 14 Dec 2025, 8:11:07 UTC
Sent 14 Dec 2025, 8:11:14 UTC
Report deadline 19 Dec 2025, 8:11:14 UTC
Received 14 Dec 2025, 12:37:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 594998
Run time 4 hours 25 min 58 sec
CPU time 4 hours 32 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,038.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 843.20 MB
Peak swap size 13.22 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:13:01 (74544): wrapper (7.9.26016): starting
02:13:01 (74544): 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
02:13:03 (74544): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:13:03 (74544): 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 'M:\00_boinc\31416\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 'M:\00_boinc\31416\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
06:36:01 (74544): C:/Windows/system32/cmd.exe exited; CPU time 16373.515625
06:36:01 (74544): called boinc_finish(0)
0 bytes in 0 Free Blocks.
552 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: 481099473 bytes.
Dumping objects ->
{3835626} normal block at 0x000001E588590F60, 48 bytes long.
 Data: <PATH=M:\00_boinc> 50 41 54 48 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835615} normal block at 0x000001E5886D7260, 32 bytes long.
 Data: <HOME=M:\00_boinc> 48 4F 4D 45 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835604} normal block at 0x000001E5886D6C60, 32 bytes long.
 Data: <TMP=M:\00_boinc\> 54 4D 50 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 5C 
{3835593} normal block at 0x000001E5886D76E0, 32 bytes long.
 Data: <TEMP=M:\00_boinc> 54 45 4D 50 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835582} normal block at 0x000001E588591A50, 48 bytes long.
 Data: <TMPDIR=M:\00_boi> 54 4D 50 44 49 52 3D 4D 3A 5C 30 30 5F 62 6F 69 
{3835551} normal block at 0x000001E588591120, 48 bytes long.
 Data: <PATH=M:\00_boinc> 50 41 54 48 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835540} normal block at 0x000001E5886E9070, 180 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) : {3835537} normal block at 0x000001E58692C6D0, 8 bytes long.
 Data: <  &#138;&#134;&#229;   > 00 00 8A 86 E5 01 00 00 
{3834754} normal block at 0x000001E5886E98E0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833995} normal block at 0x000001E58692C590, 8 bytes long.
 Data: <&#160;&#228;&#160;&#134;&#229;   > A0 E4 A0 86 E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {329} normal block at 0x000001E586924140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x000001E586924E50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{313} normal block at 0x000001E58693A450, 16 bytes long.
 Data: <&#200;&#169;&#147;&#134;&#229;           > C8 A9 93 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000001E58693A090, 16 bytes long.
 Data: <&#160;&#169;&#147;&#134;&#229;           > A0 A9 93 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001E586933320, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{310} normal block at 0x000001E586939CD0, 16 bytes long.
 Data: <x&#169;&#147;&#134;&#229;           > 78 A9 93 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001E5869398C0, 16 bytes long.
 Data: <P&#169;&#147;&#134;&#229;           > 50 A9 93 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001E586939820, 16 bytes long.
 Data: <(&#169;&#147;&#134;&#229;           > 28 A9 93 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001E58693A4F0, 16 bytes long.
 Data: < &#169;&#147;&#134;&#229;           > 00 A9 93 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001E586934490, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{305} normal block at 0x000001E586939AA0, 16 bytes long.
 Data: <h &#146;&#134;&#229;           > 68 1F 92 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001E586933A40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{303} normal block at 0x000001E58693A2C0, 16 bytes long.
 Data: <@ &#146;&#134;&#229;           > 40 1F 92 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001E586939C80, 16 bytes long.
 Data: <  &#146;&#134;&#229;           > 18 1F 92 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E58693A400, 16 bytes long.
 Data: <&#240; &#146;&#134;&#229;           > F0 1E 92 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001E58693A040, 16 bytes long.
 Data: <&#200; &#146;&#134;&#229;           > C8 1E 92 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E5869397D0, 16 bytes long.
 Data: <&#160; &#146;&#134;&#229;           > A0 1E 92 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E58693A270, 16 bytes long.
 Data: <x &#146;&#134;&#229;           > 78 1E 92 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E586933260, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{295} normal block at 0x000001E586939A00, 16 bytes long.
 Data: <P &#146;&#134;&#229;           > 50 1E 92 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E586921E50, 320 bytes long.
 Data: < &#154;&#147;&#134;&#229;   `2&#147;&#134;&#229;   > 00 9A 93 86 E5 01 00 00 60 32 93 86 E5 01 00 00 
{293} normal block at 0x000001E586939DC0, 16 bytes long.
 Data: <&#224;&#168;&#147;&#134;&#229;           > E0 A8 93 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E586939E60, 16 bytes long.
 Data: <&#184;&#168;&#147;&#134;&#229;           > B8 A8 93 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E5869334A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{290} normal block at 0x000001E586939FF0, 16 bytes long.
 Data: < &#168;&#147;&#134;&#229;           > 90 A8 93 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E5869338C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{288} normal block at 0x000001E58693A220, 16 bytes long.
 Data: <&#216;&#167;&#147;&#134;&#229;           > D8 A7 93 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E586939780, 16 bytes long.
 Data: <&#176;&#167;&#147;&#134;&#229;           > B0 A7 93 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E58693A4A0, 16 bytes long.
 Data: < &#167;&#147;&#134;&#229;           > 88 A7 93 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E586939960, 16 bytes long.
 Data: <`&#167;&#147;&#134;&#229;           > 60 A7 93 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E586939A50, 16 bytes long.
 Data: <8&#167;&#147;&#134;&#229;           > 38 A7 93 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E586939870, 16 bytes long.
 Data: < &#167;&#147;&#134;&#229;           > 10 A7 93 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E586939BE0, 16 bytes long.
 Data: < >&#147;&#134;&#229;           > 00 3E 93 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E586933E00, 40 bytes long.
 Data: <&#224;&#155;&#147;&#134;&#229;     Y &#229;   > E0 9B 93 86 E5 01 00 00 20 11 59 88 E5 01 00 00 
{279} normal block at 0x000001E586939730, 16 bytes long.
 Data: <&#240;&#166;&#147;&#134;&#229;           > F0 A6 93 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E586939F00, 16 bytes long.
 Data: <&#200;&#166;&#147;&#134;&#229;           > C8 A6 93 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E586933C80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{276} normal block at 0x000001E586939D20, 16 bytes long.
 Data: <&#160;&#166;&#147;&#134;&#229;           > A0 A6 93 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E58693A6A0, 992 bytes long.
 Data: <  &#147;&#134;&#229;    <&#147;&#134;&#229;   > 20 9D 93 86 E5 01 00 00 80 3C 93 86 E5 01 00 00 
{111} normal block at 0x000001E586932FC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{110} normal block at 0x000001E58692C680, 16 bytes long.
 Data: <0@&#147;&#134;&#229;           > 30 40 93 86 E5 01 00 00 00 00 00 00 00 00 00 00 
{109} normal block at 0x000001E586934030, 40 bytes long.
 Data: < &#198;&#146;&#134;&#229;   &#192;/&#147;&#134;&#229;   > 80 C6 92 86 E5 01 00 00 C0 2F 93 86 E5 01 00 00 
{88} normal block at 0x000001E58692C770, 16 bytes long.
 Data: < &#234;&#236;O&#247;           > 80 EA EC 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001E58692C180, 16 bytes long.
 Data: <@&#233;&#236;O&#247;           > 40 E9 EC 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001E58692CD60, 16 bytes long.
 Data: <&#248;W&#233;O&#247;           > F8 57 E9 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001E58692BFF0, 16 bytes long.
 Data: <&#216;W&#233;O&#247;           > D8 57 E9 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001E58692CA40, 16 bytes long.
 Data: <P &#233;O&#247;           > 50 04 E9 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001E58692CD10, 16 bytes long.
 Data: <0 &#233;O&#247;           > 30 04 E9 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001E58692CF40, 16 bytes long.
 Data: <&#224; &#233;O&#247;           > E0 02 E9 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001E58692C1D0, 16 bytes long.
 Data: <  &#233;O&#247;           > 10 04 E9 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001E58692CEF0, 16 bytes long.
 Data: <p &#233;O&#247;           > 70 04 E9 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001E58692CEA0, 16 bytes long.
 Data: < &#192;&#231;O&#247;           > 18 C0 E7 4F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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