Task 38583571

Name PFKFB3_A18_A25_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND2453_0
Workunit 31547670
Created 14 Dec 2025, 9:18:31 UTC
Sent 14 Dec 2025, 9:18:35 UTC
Report deadline 19 Dec 2025, 9:18:35 UTC
Received 14 Dec 2025, 18:02:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 6 hours 15 min 39 sec
CPU time 6 hours 15 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,610.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 759.98 MB
Peak swap size 7.07 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:54:40 (165252): wrapper (7.9.26016): starting
12:54:40 (165252): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A25_0.pdb
QB_A18_A25_0.xml
QB_A18_A25_equil.pdb
QB_A18_A25.inpcrd
QB_A18_A25_input.yaml
QB_A18_A25_mdlambda.pdb
QB_A18_A25_min.pdb
QB_A18_A25_npt.pdb
QB_A18_A25.pdb
QB_A18_A25.prmtop
QB_A18_A25_sys.xml
QB_A18_A25_therm.pdb
run.bat
run.sh
12:54:42 (165252): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:54:42 (165252): 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\17\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\17\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
19:00:11 (165252): C:/Windows/system32/cmd.exe exited; CPU time 22539.046875
19:00:11 (165252): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 418391001 bytes.
Dumping objects ->
{3835260} normal block at 0x000001A74C3C6740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000001A74C3C6580, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001A74C3C6BA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x000001A74C3C6D60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001A74C3C6E40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x000001A74DE9C8D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x000001A74DF3A040, 141 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 0x000001A74C397EC0, 8 bytes long.
 Data: <  6L&#167;   > 00 00 36 4C A7 01 00 00 
{3834557} normal block at 0x000001A74DF39340, 141 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 0x000001A74C398A00, 8 bytes long.
 Data: <  &#243;M&#167;   > 10 8D F3 4D A7 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A74C39E3C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A74C386350, 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 0x000001A74C3A3530, 16 bytes long.
 Data: <hB:L&#167;           > 68 42 3A 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A74C3A34E0, 16 bytes long.
 Data: <@B:L&#167;           > 40 42 3A 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A74C39CCC0, 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 0x000001A74C3A3580, 16 bytes long.
 Data: < B:L&#167;           > 18 42 3A 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A74C3A39E0, 16 bytes long.
 Data: <&#240;A:L&#167;           > F0 41 3A 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A74C3A3120, 16 bytes long.
 Data: <&#200;A:L&#167;           > C8 41 3A 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A74C3A30D0, 16 bytes long.
 Data: <&#160;A:L&#167;           > A0 41 3A 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A74C39ECF0, 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 0x000001A74C3A2CC0, 16 bytes long.
 Data: <8&#195;8L&#167;           > 38 C3 38 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A74C39CA20, 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 0x000001A74C3A2C70, 16 bytes long.
 Data: < &#195;8L&#167;           > 10 C3 38 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A74C3A3030, 16 bytes long.
 Data: <&#232;&#194;8L&#167;           > E8 C2 38 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A74C3A3350, 16 bytes long.
 Data: <&#192;&#194;8L&#167;           > C0 C2 38 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A74C3A3AD0, 16 bytes long.
 Data: < &#194;8L&#167;           > 98 C2 38 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A74C3A3990, 16 bytes long.
 Data: <p&#194;8L&#167;           > 70 C2 38 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A74C3A3260, 16 bytes long.
 Data: <H&#194;8L&#167;           > 48 C2 38 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A74C39D260, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000001A74C3A38F0, 16 bytes long.
 Data: < &#194;8L&#167;           > 20 C2 38 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A74C38C220, 320 bytes long.
 Data: <&#240;8:L&#167;   `&#210;9L&#167;   > F0 38 3A 4C A7 01 00 00 60 D2 39 4C A7 01 00 00 
{274} normal block at 0x000001A74C3A3A80, 16 bytes long.
 Data: < A:L&#167;           > 80 41 3A 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A74C3A3760, 16 bytes long.
 Data: <XA:L&#167;           > 58 41 3A 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A74C39CA80, 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 0x000001A74C3A2E00, 16 bytes long.
 Data: <0A:L&#167;           > 30 41 3A 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A74C39D080, 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 0x000001A74C3A3940, 16 bytes long.
 Data: <x@:L&#167;           > 78 40 3A 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A74C3A38A0, 16 bytes long.
 Data: <P@:L&#167;           > 50 40 3A 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A74C3A3300, 16 bytes long.
 Data: <(@:L&#167;           > 28 40 3A 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A74C3A3490, 16 bytes long.
 Data: < @:L&#167;           > 00 40 3A 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A74C3A3850, 16 bytes long.
 Data: <&#216;?:L&#167;           > D8 3F 3A 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A74C3A2F90, 16 bytes long.
 Data: <&#176;?:L&#167;           > B0 3F 3A 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A74C3A3210, 16 bytes long.
 Data: < &#236;9L&#167;           > 80 EC 39 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A74C39EC80, 40 bytes long.
 Data: < 2:L&#167;   &#208;&#200;&#233;M&#167;   > 10 32 3A 4C A7 01 00 00 D0 C8 E9 4D A7 01 00 00 
{260} normal block at 0x000001A74C3A3170, 16 bytes long.
 Data: < ?:L&#167;           > 90 3F 3A 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A74C3A2DB0, 16 bytes long.
 Data: <h?:L&#167;           > 68 3F 3A 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A74C39CF60, 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 0x000001A74C3A2C20, 16 bytes long.
 Data: <@?:L&#167;           > 40 3F 3A 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A74C3A3F40, 992 bytes long.
 Data: < ,:L&#167;   `&#207;9L&#167;   > 20 2C 3A 4C A7 01 00 00 60 CF 39 4C A7 01 00 00 
{92} normal block at 0x000001A74C39D200, 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 0x000001A74C398B40, 16 bytes long.
 Data: <&#224;&#233;9L&#167;           > E0 E9 39 4C A7 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A74C39E9E0, 40 bytes long.
 Data: <@&#139;9L&#167;    &#210;9L&#167;   > 40 8B 39 4C A7 01 00 00 00 D2 39 4C A7 01 00 00 
{69} normal block at 0x000001A74C3986E0, 16 bytes long.
 Data: < &#234;2&#151;&#247;           > 80 EA 32 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A74C398910, 16 bytes long.
 Data: <@&#233;2&#151;&#247;           > 40 E9 32 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A74C398640, 16 bytes long.
 Data: <&#248;W/&#151;&#247;           > F8 57 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A74C3983C0, 16 bytes long.
 Data: <&#216;W/&#151;&#247;           > D8 57 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A74C397DD0, 16 bytes long.
 Data: <P /&#151;&#247;           > 50 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A74C397D80, 16 bytes long.
 Data: <0 /&#151;&#247;           > 30 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A74C3988C0, 16 bytes long.
 Data: <&#224; /&#151;&#247;           > E0 02 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A74C3985F0, 16 bytes long.
 Data: <  /&#151;&#247;           > 10 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A74C398A50, 16 bytes long.
 Data: <p /&#151;&#247;           > 70 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A74C3985A0, 16 bytes long.
 Data: < &#192;-&#151;&#247;           > 18 C0 2D 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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