Task 38584757

Name PFKFB3_A18_A03_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND5273_1
Workunit 31546564
Created 17 Dec 2025, 23:35:32 UTC
Sent 17 Dec 2025, 23:35:40 UTC
Report deadline 22 Dec 2025, 23:35:40 UTC
Received 18 Dec 2025, 6:34:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631297
Run time 6 hours 44 min 51 sec
CPU time 6 hours 11 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,402.12 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 810.75 MB
Peak swap size 7.03 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:41:56 (52556): wrapper (7.9.26016): starting
00:41:56 (52556): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A03_0.pdb
QB_A18_A03_0.xml
QB_A18_A03_equil.pdb
QB_A18_A03.inpcrd
QB_A18_A03_input.yaml
QB_A18_A03_mdlambda.pdb
QB_A18_A03_min.pdb
QB_A18_A03_npt.pdb
QB_A18_A03.pdb
QB_A18_A03.prmtop
QB_A18_A03_sys.xml
QB_A18_A03_therm.pdb
run.bat
run.sh
00:41:58 (52556): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:41:58 (52556): 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
07:25:34 (52556): C:/Windows/system32/cmd.exe exited; CPU time 22304.578125
07:25:34 (52556): 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: 358309195 bytes.
Dumping objects ->
{3835238} normal block at 0x0000021FEFDD4B00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x0000021FEE0060A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000021FEE0063B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835205} normal block at 0x0000021FEE006030, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x0000021FEE006340, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835163} normal block at 0x0000021FEFD7CB90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835152} normal block at 0x0000021FEFD8FCD0, 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) : {3835149} normal block at 0x0000021FEDFFE290, 8 bytes long.
 Data: <  &#174;&#239;    > 00 00 AE EF 1F 02 00 00 
{3834547} normal block at 0x0000021FEFD90460, 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 0x0000021FEDFFE420, 8 bytes long.
 Data: <&#192;&#215;&#254;&#237;    > C0 D7 FE ED 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021FEDFF1D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021FEDFF2DD0, 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 0x0000021FEE007410, 16 bytes long.
 Data: <&#216;y &#238;            > D8 79 00 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021FEE006C40, 16 bytes long.
 Data: <&#176;y &#238;            > B0 79 00 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021FEE000A50, 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 0x0000021FEE006B00, 16 bytes long.
 Data: < y &#238;            > 88 79 00 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021FEE0075F0, 16 bytes long.
 Data: <`y &#238;            > 60 79 00 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021FEE006970, 16 bytes long.
 Data: <8y &#238;            > 38 79 00 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021FEE0068D0, 16 bytes long.
 Data: < y &#238;            > 10 79 00 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021FEE0062D0, 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 0x0000021FEE007140, 16 bytes long.
 Data: <  &#255;&#237;            > 08 02 FF ED 1F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021FEE0011D0, 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 0x0000021FEE0070F0, 16 bytes long.
 Data: <&#224; &#255;&#237;            > E0 01 FF ED 1F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021FEE006C90, 16 bytes long.
 Data: <&#184; &#255;&#237;            > B8 01 FF ED 1F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021FEE006920, 16 bytes long.
 Data: <  &#255;&#237;            > 90 01 FF ED 1F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021FEE006BF0, 16 bytes long.
 Data: <h &#255;&#237;            > 68 01 FF ED 1F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021FEE006830, 16 bytes long.
 Data: <@ &#255;&#237;            > 40 01 FF ED 1F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021FEE007550, 16 bytes long.
 Data: <  &#255;&#237;            > 18 01 FF ED 1F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021FEE000BD0, 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 0x0000021FEE006E20, 16 bytes long.
 Data: <&#240; &#255;&#237;            > F0 00 FF ED 1F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021FEDFF00F0, 320 bytes long.
 Data: < n &#238;    &#208;  &#238;    > 20 6E 00 EE 1F 02 00 00 D0 0B 00 EE 1F 02 00 00 
{275} normal block at 0x0000021FEE0069C0, 16 bytes long.
 Data: <&#240;x &#238;            > F0 78 00 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021FEE007460, 16 bytes long.
 Data: <&#200;x &#238;            > C8 78 00 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021FEE0007B0, 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 0x0000021FEE006880, 16 bytes long.
 Data: <&#160;x &#238;            > A0 78 00 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021FEE000E70, 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 0x0000021FEE006F10, 16 bytes long.
 Data: <&#232;w &#238;            > E8 77 00 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021FEE0074B0, 16 bytes long.
 Data: <&#192;w &#238;            > C0 77 00 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021FEE0072D0, 16 bytes long.
 Data: < w &#238;            > 98 77 00 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021FEE006740, 16 bytes long.
 Data: <pw &#238;            > 70 77 00 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021FEE0075A0, 16 bytes long.
 Data: <Hw &#238;            > 48 77 00 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021FEE007050, 16 bytes long.
 Data: < w &#238;            > 20 77 00 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021FEE006EC0, 16 bytes long.
 Data: < a &#238;            > 10 61 00 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021FEE006110, 40 bytes long.
 Data: <&#192;n &#238;     &#203;&#215;&#239;    > C0 6E 00 EE 1F 02 00 00 90 CB D7 EF 1F 02 00 00 
{261} normal block at 0x0000021FEE007230, 16 bytes long.
 Data: < w &#238;            > 00 77 00 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021FEE007190, 16 bytes long.
 Data: <&#216;v &#238;            > D8 76 00 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021FEE000930, 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 0x0000021FEE007370, 16 bytes long.
 Data: <&#176;v &#238;            > B0 76 00 EE 1F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021FEE0076B0, 992 bytes long.
 Data: <ps &#238;    0	 &#238;    > 70 73 00 EE 1F 02 00 00 30 09 00 EE 1F 02 00 00 
{93} normal block at 0x0000021FEE0010B0, 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 0x0000021FEDFFE240, 16 bytes long.
 Data: <&#176;&#229;&#254;&#237;            > B0 E5 FE ED 1F 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000021FEDFEE5B0, 40 bytes long.
 Data: <@&#226;&#255;&#237;    &#176;  &#238;    > 40 E2 FF ED 1F 02 00 00 B0 10 00 EE 1F 02 00 00 
{70} normal block at 0x0000021FEDFFE3D0, 16 bytes long.
 Data: < &#234;l &#246;           > 80 EA 6C 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021FEDFFEEC0, 16 bytes long.
 Data: <@&#233;l &#246;           > 40 E9 6C 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021FEDFFEAB0, 16 bytes long.
 Data: <&#248;Wi &#246;           > F8 57 69 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021FEDFFE150, 16 bytes long.
 Data: <&#216;Wi &#246;           > D8 57 69 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021FEDFFE6F0, 16 bytes long.
 Data: <P i &#246;           > 50 04 69 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021FEDFFEBA0, 16 bytes long.
 Data: <0 i &#246;           > 30 04 69 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021FEDFFE6A0, 16 bytes long.
 Data: <&#224; i &#246;           > E0 02 69 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021FEDFFE650, 16 bytes long.
 Data: <  i &#246;           > 10 04 69 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021FEDFFF050, 16 bytes long.
 Data: <p i &#246;           > 70 04 69 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021FEDFFE5B0, 16 bytes long.
 Data: < &#192;g &#246;           > 18 C0 67 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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