Task 38581264

Name PFKFB3_A35_A20_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND5481_0
Workunit 31545790
Created 12 Dec 2025, 10:41:28 UTC
Sent 12 Dec 2025, 10:41:32 UTC
Report deadline 17 Dec 2025, 10:41:32 UTC
Received 13 Dec 2025, 11:41:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549691
Run time 7 hours 55 min 33 sec
CPU time 7 hours 55 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,144.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.93 MB
Peak swap size 6.84 GB
Peak disk usage 4.01 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:23:42 (16368): wrapper (7.9.26016): starting
22:23:42 (16368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A20_0.pdb
QB_A35_A20_0.xml
QB_A35_A20_equil.pdb
QB_A35_A20.inpcrd
QB_A35_A20_input.yaml
QB_A35_A20_mdlambda.pdb
QB_A35_A20_min.pdb
QB_A35_A20_npt.pdb
QB_A35_A20.pdb
QB_A35_A20.prmtop
QB_A35_A20_sys.xml
QB_A35_A20_therm.pdb
run.bat
run.sh
22:23:46 (16368): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:23:46 (16368): 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
06:38:40 (16368): C:/Windows/system32/cmd.exe exited; CPU time 28533.562500
06:38:40 (16368): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 528473499 bytes.
Dumping objects ->
{3835407} normal block at 0x000001CFAA8B12C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835396} normal block at 0x000001CFAA8B0D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835385} normal block at 0x000001CFAA8B0DF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835374} normal block at 0x000001CFAA8B13A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835363} normal block at 0x000001CFAA8B1480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835332} normal block at 0x000001CFAA9A5760, 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) : {3835319} normal block at 0x000001CFA8D88250, 8 bytes long.
 Data: <  &#213;&#168;&#207;   > 00 00 D5 A8 CF 01 00 00 
{3833957} normal block at 0x000001CFA8D88200, 8 bytes long.
 Data: < 5&#160;&#170;&#207;   > 90 35 A0 AA CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001CFA8D91DB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CFA8D7B160, 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 0x000001CFA8D93200, 16 bytes long.
 Data: <8Q&#217;&#168;&#207;           > 38 51 D9 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CFA8D938E0, 16 bytes long.
 Data: < Q&#217;&#168;&#207;           > 10 51 D9 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CFA8D8FBB0, 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 0x000001CFA8D93700, 16 bytes long.
 Data: <&#232;P&#217;&#168;&#207;           > E8 50 D9 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CFA8D931B0, 16 bytes long.
 Data: <&#192;P&#217;&#168;&#207;           > C0 50 D9 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CFA8D93B10, 16 bytes long.
 Data: < P&#217;&#168;&#207;           > 98 50 D9 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CFA8D93660, 16 bytes long.
 Data: <pP&#217;&#168;&#207;           > 70 50 D9 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CFA8D8EA30, 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 0x000001CFA8D93750, 16 bytes long.
 Data: < `&#215;&#168;&#207;           > 98 60 D7 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CFA8D8F2B0, 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 0x000001CFA8D93110, 16 bytes long.
 Data: <p`&#215;&#168;&#207;           > 70 60 D7 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CFA8D93A70, 16 bytes long.
 Data: <H`&#215;&#168;&#207;           > 48 60 D7 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CFA8D936B0, 16 bytes long.
 Data: < `&#215;&#168;&#207;           > 20 60 D7 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CFA8D93610, 16 bytes long.
 Data: <&#248;_&#215;&#168;&#207;           > F8 5F D7 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CFA8D935C0, 16 bytes long.
 Data: <&#208;_&#215;&#168;&#207;           > D0 5F D7 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CFA8D930C0, 16 bytes long.
 Data: <&#168;_&#215;&#168;&#207;           > A8 5F D7 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CFA8D8F010, 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 0x000001CFA8D93570, 16 bytes long.
 Data: < _&#215;&#168;&#207;           > 80 5F D7 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CFA8D75F80, 320 bytes long.
 Data: <p5&#217;&#168;&#207;    &#240;&#216;&#168;&#207;   > 70 35 D9 A8 CF 01 00 00 10 F0 D8 A8 CF 01 00 00 
{274} normal block at 0x000001CFA8D93480, 16 bytes long.
 Data: <PP&#217;&#168;&#207;           > 50 50 D9 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CFA8D93070, 16 bytes long.
 Data: <(P&#217;&#168;&#207;           > 28 50 D9 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CFA8D8F5B0, 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 0x000001CFA8D92F30, 16 bytes long.
 Data: < P&#217;&#168;&#207;           > 00 50 D9 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CFA8D8F0D0, 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 0x000001CFA8D93520, 16 bytes long.
 Data: <HO&#217;&#168;&#207;           > 48 4F D9 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CFA8D92E40, 16 bytes long.
 Data: < O&#217;&#168;&#207;           > 20 4F D9 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CFA8D92F80, 16 bytes long.
 Data: <&#248;N&#217;&#168;&#207;           > F8 4E D9 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CFA8D93D40, 16 bytes long.
 Data: <&#208;N&#217;&#168;&#207;           > D0 4E D9 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CFA8D93930, 16 bytes long.
 Data: <&#168;N&#217;&#168;&#207;           > A8 4E D9 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CFA8D92FD0, 16 bytes long.
 Data: < N&#217;&#168;&#207;           > 80 4E D9 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CFA8D934D0, 16 bytes long.
 Data: <&#176;&#230;&#216;&#168;&#207;           > B0 E6 D8 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CFA8D8E6B0, 40 bytes long.
 Data: <&#208;4&#217;&#168;&#207;   `W&#154;&#170;&#207;   > D0 34 D9 A8 CF 01 00 00 60 57 9A AA CF 01 00 00 
{260} normal block at 0x000001CFA8D93BB0, 16 bytes long.
 Data: <`N&#217;&#168;&#207;           > 60 4E D9 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CFA8D93430, 16 bytes long.
 Data: <8N&#217;&#168;&#207;           > 38 4E D9 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CFA8D8F130, 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 0x000001CFA8D939D0, 16 bytes long.
 Data: < N&#217;&#168;&#207;           > 10 4E D9 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CFA8D94E10, 992 bytes long.
 Data: <&#208;9&#217;&#168;&#207;   0&#241;&#216;&#168;&#207;   > D0 39 D9 A8 CF 01 00 00 30 F1 D8 A8 CF 01 00 00 
{92} normal block at 0x000001CFA8D8F670, 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 0x000001CFA8D87DA0, 16 bytes long.
 Data: <@&#230;&#216;&#168;&#207;           > 40 E6 D8 A8 CF 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001CFA8D8E640, 40 bytes long.
 Data: <&#160;}&#216;&#168;&#207;   p&#246;&#216;&#168;&#207;   > A0 7D D8 A8 CF 01 00 00 70 F6 D8 A8 CF 01 00 00 
{69} normal block at 0x000001CFA8D87DF0, 16 bytes long.
 Data: < &#234;>{&#247;           > 80 EA 3E 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CFA8D87D50, 16 bytes long.
 Data: <@&#233;>{&#247;           > 40 E9 3E 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CFA8D880C0, 16 bytes long.
 Data: <&#248;W;{&#247;           > F8 57 3B 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CFA8D88840, 16 bytes long.
 Data: <&#216;W;{&#247;           > D8 57 3B 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CFA8D87D00, 16 bytes long.
 Data: <P ;{&#247;           > 50 04 3B 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CFA8D882F0, 16 bytes long.
 Data: <0 ;{&#247;           > 30 04 3B 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CFA8D87CB0, 16 bytes long.
 Data: <&#224; ;{&#247;           > E0 02 3B 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CFA8D87A80, 16 bytes long.
 Data: <  ;{&#247;           > 10 04 3B 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CFA8D88520, 16 bytes long.
 Data: <p ;{&#247;           > 70 04 3B 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CFA8D87C60, 16 bytes long.
 Data: < &#192;9{&#247;           > 18 C0 39 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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