Task 38583141

Name PFKFB3_A27_A25_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND2173_1
Workunit 31546623
Created 13 Dec 2025, 20:15:40 UTC
Sent 13 Dec 2025, 20:15:42 UTC
Report deadline 18 Dec 2025, 20:15:42 UTC
Received 14 Dec 2025, 2:01:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642621
Run time 5 hours 44 min 6 sec
CPU time 5 hours 44 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 85,038.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 794.30 MB
Peak swap size 13.29 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:21:42 (33560): wrapper (7.9.26016): starting
15:21:42 (33560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_0.pdb
QB_A27_A25_0.xml
QB_A27_A25_equil.pdb
QB_A27_A25.inpcrd
QB_A27_A25_input.yaml
QB_A27_A25_mdlambda.pdb
QB_A27_A25_min.pdb
QB_A27_A25_npt.pdb
QB_A27_A25.pdb
QB_A27_A25.prmtop
QB_A27_A25_sys.xml
QB_A27_A25_therm.pdb
run.bat
run.sh
15:21:45 (33560): Library/usr/bin/tar.exe exited; CPU time 0.046875
15:21:45 (33560): 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
20:59:04 (33560): C:/Windows/system32/cmd.exe exited; CPU time 20646.343750
20:59:04 (33560): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 351968071 bytes.
Dumping objects ->
{3835265} normal block at 0x000001735585D1E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001735585D020, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000001735585D3A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835232} normal block at 0x0000017353BA02D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x0000017353BA05E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835190} normal block at 0x00000173558A3CE0, 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) : {3835177} normal block at 0x0000017353B9D410, 8 bytes long.
 Data: <  &#183;Ss   > 00 00 B7 53 73 01 00 00 
{3833967} normal block at 0x0000017353B9D370, 8 bytes long.
 Data: <P&#214;&#184;Ss   > 50 D6 B8 53 73 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000017353B90E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000017353B91A10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000017353BA6040, 16 bytes long.
 Data: < g&#186;Ss           > 98 67 BA 53 73 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017353BA5C30, 16 bytes long.
 Data: <pg&#186;Ss           > 70 67 BA 53 73 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017353BA14D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000017353BA5DC0, 16 bytes long.
 Data: <Hg&#186;Ss           > 48 67 BA 53 73 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017353BA5CD0, 16 bytes long.
 Data: < g&#186;Ss           > 20 67 BA 53 73 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017353BA5B90, 16 bytes long.
 Data: <&#248;f&#186;Ss           > F8 66 BA 53 73 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017353BA5730, 16 bytes long.
 Data: <&#208;f&#186;Ss           > D0 66 BA 53 73 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017353BA0570, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000017353BA5D70, 16 bytes long.
 Data: <  &#185;Ss           > 88 06 B9 53 73 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017353BA18F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000017353BA6270, 16 bytes long.
 Data: <` &#185;Ss           > 60 06 B9 53 73 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017353BA5E60, 16 bytes long.
 Data: <8 &#185;Ss           > 38 06 B9 53 73 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017353BA5500, 16 bytes long.
 Data: <  &#185;Ss           > 10 06 B9 53 73 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017353BA5B40, 16 bytes long.
 Data: <&#232; &#185;Ss           > E8 05 B9 53 73 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017353BA6180, 16 bytes long.
 Data: <&#192; &#185;Ss           > C0 05 B9 53 73 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017353BA6310, 16 bytes long.
 Data: <  &#185;Ss           > 98 05 B9 53 73 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017353BA0BD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000017353BA5910, 16 bytes long.
 Data: <p &#185;Ss           > 70 05 B9 53 73 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017353B90570, 320 bytes long.
 Data: < Y&#186;Ss   &#208; &#186;Ss   > 10 59 BA 53 73 01 00 00 D0 0B BA 53 73 01 00 00 
{279} normal block at 0x0000017353BA5FF0, 16 bytes long.
 Data: <&#176;f&#186;Ss           > B0 66 BA 53 73 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017353BA58C0, 16 bytes long.
 Data: < f&#186;Ss           > 88 66 BA 53 73 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017353BA0F30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000017353BA5AF0, 16 bytes long.
 Data: <`f&#186;Ss           > 60 66 BA 53 73 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017353BA1890, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000017353BA5D20, 16 bytes long.
 Data: <&#168;e&#186;Ss           > A8 65 BA 53 73 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017353BA5AA0, 16 bytes long.
 Data: < e&#186;Ss           > 80 65 BA 53 73 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017353BA5A50, 16 bytes long.
 Data: <Xe&#186;Ss           > 58 65 BA 53 73 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017353BA5870, 16 bytes long.
 Data: <0e&#186;Ss           > 30 65 BA 53 73 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017353BA5BE0, 16 bytes long.
 Data: < e&#186;Ss           > 08 65 BA 53 73 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017353BA5820, 16 bytes long.
 Data: <&#224;d&#186;Ss           > E0 64 BA 53 73 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017353BA62C0, 16 bytes long.
 Data: <P &#186;Ss           > 50 06 BA 53 73 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017353BA0650, 40 bytes long.
 Data: <&#192;b&#186;Ss   &#224;<&#138;Us   > C0 62 BA 53 73 01 00 00 E0 3C 8A 55 73 01 00 00 
{265} normal block at 0x0000017353BA57D0, 16 bytes long.
 Data: <&#192;d&#186;Ss           > C0 64 BA 53 73 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017353BA54B0, 16 bytes long.
 Data: < d&#186;Ss           > 98 64 BA 53 73 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017353BA17D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000017353BA5550, 16 bytes long.
 Data: <pd&#186;Ss           > 70 64 BA 53 73 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017353BA6470, 992 bytes long.
 Data: <PU&#186;Ss   &#208; &#186;Ss   > 50 55 BA 53 73 01 00 00 D0 17 BA 53 73 01 00 00 
{97} normal block at 0x0000017353BA0ED0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000017353B9D3C0, 16 bytes long.
 Data: <  &#186;Ss           > 10 08 BA 53 73 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000017353BA0810, 40 bytes long.
 Data: <&#192;&#211;&#185;Ss   &#208; &#186;Ss   > C0 D3 B9 53 73 01 00 00 D0 0E BA 53 73 01 00 00 
{74} normal block at 0x0000017353B9D2D0, 16 bytes long.
 Data: < &#234;&#131;&#225;&#247;           > 80 EA 83 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000017353B9DAA0, 16 bytes long.
 Data: <@&#233;&#131;&#225;&#247;           > 40 E9 83 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000017353B9D280, 16 bytes long.
 Data: <&#248;W &#225;&#247;           > F8 57 80 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017353B9D230, 16 bytes long.
 Data: <&#216;W &#225;&#247;           > D8 57 80 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017353B9D190, 16 bytes long.
 Data: <P  &#225;&#247;           > 50 04 80 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017353B9DEB0, 16 bytes long.
 Data: <0  &#225;&#247;           > 30 04 80 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017353B9D1E0, 16 bytes long.
 Data: <&#224;  &#225;&#247;           > E0 02 80 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017353B9D960, 16 bytes long.
 Data: <   &#225;&#247;           > 10 04 80 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017353B9DA50, 16 bytes long.
 Data: <p  &#225;&#247;           > 70 04 80 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017353B9D460, 16 bytes long.
 Data: < &#192;~&#225;&#247;           > 18 C0 7E E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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