Task 38582610

Name PFKFB3_A27_A21_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND3346_0
Workunit 31546900
Created 13 Dec 2025, 8:10:49 UTC
Sent 13 Dec 2025, 8:11:03 UTC
Report deadline 18 Dec 2025, 8:11:03 UTC
Received 13 Dec 2025, 19:08:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615763
Run time 9 hours 42 min 29 sec
CPU time 9 hours 42 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,254.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 784.42 MB
Peak swap size 7.14 GB
Peak disk usage 4.32 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:14:20 (14388): wrapper (7.9.26016): starting
00:14:20 (14388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A21_0.pdb
QB_A27_A21_0.xml
QB_A27_A21_equil.pdb
QB_A27_A21.inpcrd
QB_A27_A21_input.yaml
QB_A27_A21_mdlambda.pdb
QB_A27_A21_min.pdb
QB_A27_A21_npt.pdb
QB_A27_A21.pdb
QB_A27_A21.prmtop
QB_A27_A21_sys.xml
QB_A27_A21_therm.pdb
run.bat
run.sh
00:14:24 (14388): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:14:24 (14388): 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\9\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\9\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
11:07:16 (14388): C:/Windows/system32/cmd.exe exited; CPU time 34949.750000
11:07:16 (14388): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 528365771 bytes.
Dumping objects ->
{3835333} normal block at 0x000001BE22EE9120, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835322} normal block at 0x000001BE21234A90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000001BE21234940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835300} normal block at 0x000001BE21234C50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000001BE21234BE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835258} normal block at 0x000001BE22EF6980, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x000001BE2125AAD0, 235 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) : {3835244} normal block at 0x000001BE2122D4C0, 8 bytes long.
 Data: <   !&#190;   > 00 00 1B 21 BE 01 00 00 
{3834596} normal block at 0x000001BE21234080, 235 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 0x000001BE2122D150, 8 bytes long.
 Data: < &#213;!!&#190;   > 90 D5 21 21 BE 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001BE21220700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BE212225B0, 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 0x000001BE21235B40, 16 bytes long.
 Data: < f#!&#190;           > 08 66 23 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BE21236270, 16 bytes long.
 Data: <&#224;e#!&#190;           > E0 65 23 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BE21231030, 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 0x000001BE21235410, 16 bytes long.
 Data: <&#184;e#!&#190;           > B8 65 23 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BE212358C0, 16 bytes long.
 Data: < e#!&#190;           > 90 65 23 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BE212355F0, 16 bytes long.
 Data: <he#!&#190;           > 68 65 23 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BE21235FA0, 16 bytes long.
 Data: <@e#!&#190;           > 40 65 23 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BE21234DA0, 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 0x000001BE21236220, 16 bytes long.
 Data: <H&#179;!!&#190;           > 48 B3 21 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BE21230970, 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 0x000001BE212355A0, 16 bytes long.
 Data: < &#179;!!&#190;           > 20 B3 21 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BE21236130, 16 bytes long.
 Data: <&#248;&#178;!!&#190;           > F8 B2 21 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BE21236180, 16 bytes long.
 Data: <&#208;&#178;!!&#190;           > D0 B2 21 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BE212354B0, 16 bytes long.
 Data: <&#168;&#178;!!&#190;           > A8 B2 21 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BE21235550, 16 bytes long.
 Data: < &#178;!!&#190;           > 80 B2 21 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BE21235D70, 16 bytes long.
 Data: <X&#178;!!&#190;           > 58 B2 21 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BE21231090, 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 0x000001BE212353C0, 16 bytes long.
 Data: <0&#178;!!&#190;           > 30 B2 21 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BE2121B230, 320 bytes long.
 Data: <&#192;S#!&#190;     #!&#190;   > C0 53 23 21 BE 01 00 00 90 10 23 21 BE 01 00 00 
{275} normal block at 0x000001BE21235A50, 16 bytes long.
 Data: < e#!&#190;           > 20 65 23 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BE21235500, 16 bytes long.
 Data: <&#248;d#!&#190;           > F8 64 23 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BE21231270, 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 0x000001BE21235F50, 16 bytes long.
 Data: <&#208;d#!&#190;           > D0 64 23 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BE21231450, 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 0x000001BE212357D0, 16 bytes long.
 Data: < d#!&#190;           > 18 64 23 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BE21235DC0, 16 bytes long.
 Data: <&#240;c#!&#190;           > F0 63 23 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BE212360E0, 16 bytes long.
 Data: <&#200;c#!&#190;           > C8 63 23 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BE212356E0, 16 bytes long.
 Data: <&#160;c#!&#190;           > A0 63 23 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BE21235A00, 16 bytes long.
 Data: <xc#!&#190;           > 78 63 23 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BE212361D0, 16 bytes long.
 Data: <Pc#!&#190;           > 50 63 23 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BE21235910, 16 bytes long.
 Data: <&#176;I#!&#190;           > B0 49 23 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BE212349B0, 40 bytes long.
 Data: < Y#!&#190;    i&#239;"&#190;   > 10 59 23 21 BE 01 00 00 80 69 EF 22 BE 01 00 00 
{261} normal block at 0x000001BE21235870, 16 bytes long.
 Data: <0c#!&#190;           > 30 63 23 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BE21236090, 16 bytes long.
 Data: < c#!&#190;           > 08 63 23 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BE21230EB0, 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 0x000001BE21235690, 16 bytes long.
 Data: <&#224;b#!&#190;           > E0 62 23 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BE212362E0, 992 bytes long.
 Data: < V#!&#190;   &#176; #!&#190;   > 90 56 23 21 BE 01 00 00 B0 0E 23 21 BE 01 00 00 
{93} normal block at 0x000001BE21231510, 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 0x000001BE2122D010, 16 bytes long.
 Data: < &#197;!!&#190;           > 10 C5 21 21 BE 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001BE2121C510, 40 bytes long.
 Data: < &#208;"!&#190;     #!&#190;   > 10 D0 22 21 BE 01 00 00 10 15 23 21 BE 01 00 00 
{70} normal block at 0x000001BE2122D880, 16 bytes long.
 Data: < &#234;M$&#246;           > 80 EA 4D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BE2122DDD0, 16 bytes long.
 Data: <@&#233;M$&#246;           > 40 E9 4D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BE2122D830, 16 bytes long.
 Data: <&#248;WJ$&#246;           > F8 57 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BE2122D790, 16 bytes long.
 Data: <&#216;WJ$&#246;           > D8 57 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BE2122DC90, 16 bytes long.
 Data: <P J$&#246;           > 50 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BE2122D330, 16 bytes long.
 Data: <0 J$&#246;           > 30 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BE2122D5B0, 16 bytes long.
 Data: <&#224; J$&#246;           > E0 02 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BE2122DA10, 16 bytes long.
 Data: <  J$&#246;           > 10 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BE2122D650, 16 bytes long.
 Data: <p J$&#246;           > 70 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BE2122CFC0, 16 bytes long.
 Data: < &#192;H$&#246;           > 18 C0 48 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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