Task 38581071

Name PFKFB3_A12_A10_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND2881_0
Workunit 31545597
Created 12 Dec 2025, 10:32:57 UTC
Sent 12 Dec 2025, 10:33:07 UTC
Report deadline 17 Dec 2025, 10:33:07 UTC
Received 12 Dec 2025, 18:02:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610797
Run time 3 hours 44 min 56 sec
CPU time 3 hours 44 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,780.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 819.94 MB
Peak swap size 13.17 GB
Peak disk usage 3.61 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:19:59 (15740): wrapper (7.9.26016): starting
15:19:59 (15740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A10_0.pdb
QB_A12_A10_0.xml
QB_A12_A10_equil.pdb
QB_A12_A10.inpcrd
QB_A12_A10_input.yaml
QB_A12_A10_mdlambda.pdb
QB_A12_A10_min.pdb
QB_A12_A10_npt.pdb
QB_A12_A10.pdb
QB_A12_A10.prmtop
QB_A12_A10_sys.xml
QB_A12_A10_therm.pdb
run.bat
run.sh
15:20:01 (15740): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:20:01 (15740): 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:\DataBOINC\slots\25\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:\DataBOINC\slots\25\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
18:59:48 (15740): C:/Windows/system32/cmd.exe exited; CPU time 13496.859375
18:59:48 (15740): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 251106809 bytes.
Dumping objects ->
{3835603} normal block at 0x000001FAE53297E0, 48 bytes long.
 Data: <PATH=C:\DataBOIN> 50 41 54 48 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835592} normal block at 0x000001FAE70B75B0, 32 bytes long.
 Data: <HOME=C:\DataBOIN> 48 4F 4D 45 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835581} normal block at 0x000001FAE70B7550, 32 bytes long.
 Data: <TMP=C:\DataBOINC> 54 4D 50 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 43 
{3835570} normal block at 0x000001FAE70B74F0, 32 bytes long.
 Data: <TEMP=C:\DataBOIN> 54 45 4D 50 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835559} normal block at 0x000001FAE70B7490, 32 bytes long.
 Data: <TMPDIR=C:\DataBO> 54 4D 50 44 49 52 3D 43 3A 5C 44 61 74 61 42 4F 
{3835528} normal block at 0x000001FAE53291C0, 48 bytes long.
 Data: <PATH=C:\DataBOIN> 50 41 54 48 3D 43 3A 5C 44 61 74 61 42 4F 49 4E 
{3835517} normal block at 0x000001FAE707F100, 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) : {3835514} normal block at 0x000001FAE52FDD00, 8 bytes long.
 Data: <  &#139;&#229;&#250;   > 00 00 8B E5 FA 01 00 00 
{3834714} normal block at 0x000001FAE707EA20, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001FAE52FE390, 8 bytes long.
 Data: <@&#217;.&#229;&#250;   > 40 D9 2E E5 FA 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001FAE52F1870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FAE52F1EB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001FAE5305D00, 16 bytes long.
 Data: <&#168;n0&#229;&#250;           > A8 6E 30 E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FAE5306480, 16 bytes long.
 Data: < n0&#229;&#250;           > 80 6E 30 E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FAE5300030, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001FAE53067F0, 16 bytes long.
 Data: <Xn0&#229;&#250;           > 58 6E 30 E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FAE5305DA0, 16 bytes long.
 Data: <0n0&#229;&#250;           > 30 6E 30 E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FAE5306430, 16 bytes long.
 Data: < n0&#229;&#250;           > 08 6E 30 E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FAE53063E0, 16 bytes long.
 Data: <&#224;m0&#229;&#250;           > E0 6D 30 E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FAE5304360, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001FAE5306890, 16 bytes long.
 Data: <x	/&#229;&#250;           > 78 09 2F E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FAE52FF790, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001FAE53061B0, 16 bytes long.
 Data: <P	/&#229;&#250;           > 50 09 2F E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FAE53062A0, 16 bytes long.
 Data: <(	/&#229;&#250;           > 28 09 2F E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FAE5306020, 16 bytes long.
 Data: < 	/&#229;&#250;           > 00 09 2F E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FAE5306B10, 16 bytes long.
 Data: <&#216; /&#229;&#250;           > D8 08 2F E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FAE5306160, 16 bytes long.
 Data: <&#176; /&#229;&#250;           > B0 08 2F E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FAE5306390, 16 bytes long.
 Data: <  /&#229;&#250;           > 88 08 2F E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FAE52FFFD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001FAE53069D0, 16 bytes long.
 Data: <` /&#229;&#250;           > 60 08 2F E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FAE52F0860, 320 bytes long.
 Data: <&#208;i0&#229;&#250;   &#208;&#255;/&#229;&#250;   > D0 69 30 E5 FA 01 00 00 D0 FF 2F E5 FA 01 00 00 
{277} normal block at 0x000001FAE5306340, 16 bytes long.
 Data: <&#192;m0&#229;&#250;           > C0 6D 30 E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FAE5306980, 16 bytes long.
 Data: < m0&#229;&#250;           > 98 6D 30 E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FAE52FFA30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001FAE5305F30, 16 bytes long.
 Data: <pm0&#229;&#250;           > 70 6D 30 E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FAE52FFB50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001FAE5306520, 16 bytes long.
 Data: <&#184;l0&#229;&#250;           > B8 6C 30 E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FAE5305C10, 16 bytes long.
 Data: < l0&#229;&#250;           > 90 6C 30 E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FAE5305E90, 16 bytes long.
 Data: <hl0&#229;&#250;           > 68 6C 30 E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FAE5305CB0, 16 bytes long.
 Data: <@l0&#229;&#250;           > 40 6C 30 E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FAE5306A70, 16 bytes long.
 Data: < l0&#229;&#250;           > 18 6C 30 E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FAE53062F0, 16 bytes long.
 Data: <&#240;k0&#229;&#250;           > F0 6B 30 E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FAE5305D50, 16 bytes long.
 Data: <@D0&#229;&#250;           > 40 44 30 E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FAE5304440, 40 bytes long.
 Data: <P]0&#229;&#250;   &#192;&#145;2&#229;&#250;   > 50 5D 30 E5 FA 01 00 00 C0 91 32 E5 FA 01 00 00 
{263} normal block at 0x000001FAE5306840, 16 bytes long.
 Data: <&#208;k0&#229;&#250;           > D0 6B 30 E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FAE5305FD0, 16 bytes long.
 Data: <&#168;k0&#229;&#250;           > A8 6B 30 E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FAE52FF970, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001FAE5306AC0, 16 bytes long.
 Data: < k0&#229;&#250;           > 80 6B 30 E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FAE5306B80, 992 bytes long.
 Data: <&#192;j0&#229;&#250;   p&#249;/&#229;&#250;   > C0 6A 30 E5 FA 01 00 00 70 F9 2F E5 FA 01 00 00 
{95} normal block at 0x000001FAE52FF9D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001FAE52FDDA0, 16 bytes long.
 Data: < E0&#229;&#250;           > 20 45 30 E5 FA 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001FAE5304520, 40 bytes long.
 Data: <&#160;&#221;/&#229;&#250;   &#208;&#249;/&#229;&#250;   > A0 DD 2F E5 FA 01 00 00 D0 F9 2F E5 FA 01 00 00 
{72} normal block at 0x000001FAE52FE200, 16 bytes long.
 Data: < &#234;&#253;X&#246;           > 80 EA FD 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FAE52FDCB0, 16 bytes long.
 Data: <@&#233;&#253;X&#246;           > 40 E9 FD 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FAE52FD7B0, 16 bytes long.
 Data: <&#248;W&#250;X&#246;           > F8 57 FA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FAE52FDC10, 16 bytes long.
 Data: <&#216;W&#250;X&#246;           > D8 57 FA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FAE52FD5D0, 16 bytes long.
 Data: <P &#250;X&#246;           > 50 04 FA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FAE52FD760, 16 bytes long.
 Data: <0 &#250;X&#246;           > 30 04 FA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FAE52FDC60, 16 bytes long.
 Data: <&#224; &#250;X&#246;           > E0 02 FA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FAE52FD670, 16 bytes long.
 Data: <  &#250;X&#246;           > 10 04 FA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FAE52FE340, 16 bytes long.
 Data: <p &#250;X&#246;           > 70 04 FA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FAE52FE2F0, 16 bytes long.
 Data: < &#192;&#248;X&#246;           > 18 C0 F8 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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