Task 38583064

Name PFKFB3_A18_A21_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND1051_0
Workunit 31547267
Created 13 Dec 2025, 18:32:28 UTC
Sent 13 Dec 2025, 18:32:30 UTC
Report deadline 18 Dec 2025, 18:32:30 UTC
Received 14 Dec 2025, 23:22:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648003
Run time 9 hours 0 min
CPU time 9 hours 0 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 17,039.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 826.66 MB
Peak swap size 13.11 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:10:08 (8656): wrapper (7.9.26016): starting
12:10:08 (8656): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A21_0.pdb
QB_A18_A21_0.xml
QB_A18_A21_equil.pdb
QB_A18_A21.inpcrd
QB_A18_A21_input.yaml
QB_A18_A21_mdlambda.pdb
QB_A18_A21_min.pdb
QB_A18_A21_npt.pdb
QB_A18_A21.pdb
QB_A18_A21.prmtop
QB_A18_A21_sys.xml
QB_A18_A21_therm.pdb
run.bat
run.sh
12:10:10 (8656): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:10:10 (8656): 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 'D:\Boinc\slots\12\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 'D:\Boinc\slots\12\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
21:00:56 (8656): C:/Windows/system32/cmd.exe exited; CPU time 32400.890625
21:00:56 (8656): 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: 525667319 bytes.
Dumping objects ->
{3835260} normal block at 0x00000178C4264840, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835249} normal block at 0x00000178C5FD0A60, 32 bytes long.
 Data: <HOME=D:\Boinc\sl> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835238} normal block at 0x00000178C5FD16C0, 32 bytes long.
 Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F 
{3835227} normal block at 0x00000178C5FD1900, 32 bytes long.
 Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835216} normal block at 0x00000178C5FD1960, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835185} normal block at 0x00000178C42647D0, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835174} normal block at 0x00000178C5F9DDF0, 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) : {3835171} normal block at 0x00000178C425D350, 8 bytes long.
 Data: <   &#196;x   > 00 00 1F C4 78 01 00 00 
{3834559} normal block at 0x00000178C5F9E840, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000178C425D940, 8 bytes long.
 Data: <&#240;5 &#198;x   > F0 35 01 C6 78 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000178C42515B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000178C424E680, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000178C4264DA0, 16 bytes long.
 Data: <8`&&#196;x           > 38 60 26 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000178C4265930, 16 bytes long.
 Data: < `&&#196;x           > 10 60 26 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000178C4260680, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000178C42653E0, 16 bytes long.
 Data: <&#232;_&&#196;x           > E8 5F 26 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000178C4265340, 16 bytes long.
 Data: <&#192;_&&#196;x           > C0 5F 26 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000178C4265110, 16 bytes long.
 Data: < _&&#196;x           > 98 5F 26 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000178C42650C0, 16 bytes long.
 Data: <p_&&#196;x           > 70 5F 26 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000178C42645A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000178C4265070, 16 bytes long.
 Data: <X&#190;$&#196;x           > 58 BE 24 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000178C4260A40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000178C42652F0, 16 bytes long.
 Data: <0&#190;$&#196;x           > 30 BE 24 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000178C4264E90, 16 bytes long.
 Data: < &#190;$&#196;x           > 08 BE 24 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000178C4265A20, 16 bytes long.
 Data: <&#224;&#189;$&#196;x           > E0 BD 24 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000178C4264EE0, 16 bytes long.
 Data: <&#184;&#189;$&#196;x           > B8 BD 24 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000178C4265200, 16 bytes long.
 Data: < &#189;$&#196;x           > 90 BD 24 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000178C4264E40, 16 bytes long.
 Data: <h&#189;$&#196;x           > 68 BD 24 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000178C4260B00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000178C42655C0, 16 bytes long.
 Data: <@&#189;$&#196;x           > 40 BD 24 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000178C424BD40, 320 bytes long.
 Data: <&#192;U&&#196;x     &&#196;x   > C0 55 26 C4 78 01 00 00 00 0B 26 C4 78 01 00 00 
{274} normal block at 0x00000178C4265570, 16 bytes long.
 Data: <P_&&#196;x           > 50 5F 26 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000178C4265C00, 16 bytes long.
 Data: <(_&&#196;x           > 28 5F 26 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000178C4260440, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000178C4265250, 16 bytes long.
 Data: < _&&#196;x           > 00 5F 26 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000178C4260E00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000178C42651B0, 16 bytes long.
 Data: <H^&&#196;x           > 48 5E 26 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000178C4265390, 16 bytes long.
 Data: < ^&&#196;x           > 20 5E 26 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000178C42659D0, 16 bytes long.
 Data: <&#248;]&&#196;x           > F8 5D 26 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000178C4265980, 16 bytes long.
 Data: <&#208;]&&#196;x           > D0 5D 26 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000178C42656B0, 16 bytes long.
 Data: <&#168;]&&#196;x           > A8 5D 26 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000178C4265CA0, 16 bytes long.
 Data: < ]&&#196;x           > 80 5D 26 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000178C4265160, 16 bytes long.
 Data: <&#224;C&&#196;x           > E0 43 26 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000178C42643E0, 40 bytes long.
 Data: <`Q&&#196;x   &#208;G&&#196;x   > 60 51 26 C4 78 01 00 00 D0 47 26 C4 78 01 00 00 
{260} normal block at 0x00000178C4265480, 16 bytes long.
 Data: <`]&&#196;x           > 60 5D 26 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000178C42652A0, 16 bytes long.
 Data: <8]&&#196;x           > 38 5D 26 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000178C4260BC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000178C4265AC0, 16 bytes long.
 Data: < ]&&#196;x           > 10 5D 26 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000178C4265D10, 992 bytes long.
 Data: <&#192;Z&&#196;x   &#192; &&#196;x   > C0 5A 26 C4 78 01 00 00 C0 0B 26 C4 78 01 00 00 
{92} normal block at 0x00000178C4260AA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000178C425D8F0, 16 bytes long.
 Data: <p &&#196;x           > 70 00 26 C4 78 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000178C4260070, 40 bytes long.
 Data: <&#240;&#216;%&#196;x   &#160; &&#196;x   > F0 D8 25 C4 78 01 00 00 A0 0A 26 C4 78 01 00 00 
{69} normal block at 0x00000178C425D080, 16 bytes long.
 Data: < &#234;&#248;&#148;&#246;           > 80 EA F8 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000178C425CEA0, 16 bytes long.
 Data: <@&#233;&#248;&#148;&#246;           > 40 E9 F8 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000178C425D210, 16 bytes long.
 Data: <&#248;W&#245;&#148;&#246;           > F8 57 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000178C425D030, 16 bytes long.
 Data: <&#216;W&#245;&#148;&#246;           > D8 57 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000178C425D800, 16 bytes long.
 Data: <P &#245;&#148;&#246;           > 50 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000178C425CFE0, 16 bytes long.
 Data: <0 &#245;&#148;&#246;           > 30 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000178C425D6C0, 16 bytes long.
 Data: <&#224; &#245;&#148;&#246;           > E0 02 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000178C425D580, 16 bytes long.
 Data: <  &#245;&#148;&#246;           > 10 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000178C425D300, 16 bytes long.
 Data: <p &#245;&#148;&#246;           > 70 04 F5 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000178C425CD10, 16 bytes long.
 Data: < &#192;&#243;&#148;&#246;           > 18 C0 F3 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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