Task 38583602

Name PFKFB3_A19_A09_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND4634_0
Workunit 31547692
Created 14 Dec 2025, 9:58:20 UTC
Sent 14 Dec 2025, 9:58:23 UTC
Report deadline 19 Dec 2025, 9:58:23 UTC
Received 14 Dec 2025, 17:35:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 7 hours 28 min 38 sec
CPU time 7 hours 23 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 798.66 MB
Peak swap size 13.29 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:03:09 (24852): wrapper (7.9.26016): starting
02:03:09 (24852): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A09_0.pdb
QB_A19_A09_0.xml
QB_A19_A09_equil.pdb
QB_A19_A09.inpcrd
QB_A19_A09_input.yaml
QB_A19_A09_mdlambda.pdb
QB_A19_A09_min.pdb
QB_A19_A09_npt.pdb
QB_A19_A09.pdb
QB_A19_A09.prmtop
QB_A19_A09_sys.xml
QB_A19_A09_therm.pdb
run.bat
run.sh
02:03:11 (24852): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:03:11 (24852): 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\1\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\1\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
09:32:29 (24852): C:/Windows/system32/cmd.exe exited; CPU time 26588.171875
09:32:29 (24852): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 443059829 bytes.
Dumping objects ->
{3835312} normal block at 0x000001E3501FF960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835301} normal block at 0x000001E350200450, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835290} normal block at 0x000001E3501FFA40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835279} normal block at 0x000001E34E5F4A90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x000001E34E5F49B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835237} normal block at 0x000001E35027AC80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000001E35028E8F0, 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) : {3835223} normal block at 0x000001E34E5ECFA0, 8 bytes long.
 Data: <  VN&#227;   > 00 00 56 4E E3 01 00 00 
{3834575} normal block at 0x000001E35028E4D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001E34E5ED900, 8 bytes long.
 Data: < &#214;]N&#227;   > 00 D6 5D 4E E3 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E34E5E1500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E34E5E1D80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001E34E5F5900, 16 bytes long.
 Data: <&#232;f_N&#227;           > E8 66 5F 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E34E5F5860, 16 bytes long.
 Data: <&#192;f_N&#227;           > C0 66 5F 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E34E5F0930, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001E34E5F5590, 16 bytes long.
 Data: < f_N&#227;           > 98 66 5F 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E34E5F5810, 16 bytes long.
 Data: <pf_N&#227;           > 70 66 5F 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E34E5F5E00, 16 bytes long.
 Data: <Hf_N&#227;           > 48 66 5F 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E34E5F6080, 16 bytes long.
 Data: < f_N&#227;           > 20 66 5F 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E34E5F4C50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001E34E5F6030, 16 bytes long.
 Data: <&#232;&#236;]N&#227;           > E8 EC 5D 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E34E5F09F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001E34E5F5720, 16 bytes long.
 Data: <&#192;&#236;]N&#227;           > C0 EC 5D 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E34E5F5BD0, 16 bytes long.
 Data: < &#236;]N&#227;           > 98 EC 5D 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E34E5F5FE0, 16 bytes long.
 Data: <p&#236;]N&#227;           > 70 EC 5D 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E34E5F5630, 16 bytes long.
 Data: <H&#236;]N&#227;           > 48 EC 5D 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E34E5F58B0, 16 bytes long.
 Data: < &#236;]N&#227;           > 20 EC 5D 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E34E5F5B80, 16 bytes long.
 Data: <&#248;&#235;]N&#227;           > F8 EB 5D 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E34E5F08D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001E34E5F54F0, 16 bytes long.
 Data: <&#208;&#235;]N&#227;           > D0 EB 5D 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E34E5DEBD0, 320 bytes long.
 Data: <&#240;T_N&#227;   &#208; _N&#227;   > F0 54 5F 4E E3 01 00 00 D0 08 5F 4E E3 01 00 00 
{276} normal block at 0x000001E34E5F6350, 16 bytes long.
 Data: < f_N&#227;           > 00 66 5F 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E34E5F5E50, 16 bytes long.
 Data: <&#216;e_N&#227;           > D8 65 5F 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E34E5F1470, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001E34E5F6260, 16 bytes long.
 Data: <&#176;e_N&#227;           > B0 65 5F 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E34E5F0AB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001E34E5F5A40, 16 bytes long.
 Data: <&#248;d_N&#227;           > F8 64 5F 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E34E5F59F0, 16 bytes long.
 Data: <&#208;d_N&#227;           > D0 64 5F 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E34E5F5D60, 16 bytes long.
 Data: <&#168;d_N&#227;           > A8 64 5F 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E34E5F5680, 16 bytes long.
 Data: < d_N&#227;           > 80 64 5F 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E34E5F5D10, 16 bytes long.
 Data: <Xd_N&#227;           > 58 64 5F 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E34E5F54A0, 16 bytes long.
 Data: <0d_N&#227;           > 30 64 5F 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E34E5F5DB0, 16 bytes long.
 Data: <&#208;H_N&#227;           > D0 48 5F 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E34E5F48D0, 40 bytes long.
 Data: <&#176;]_N&#227;    &#172;'P&#227;   > B0 5D 5F 4E E3 01 00 00 80 AC 27 50 E3 01 00 00 
{262} normal block at 0x000001E34E5F56D0, 16 bytes long.
 Data: < d_N&#227;           > 10 64 5F 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E34E5F5450, 16 bytes long.
 Data: <&#232;c_N&#227;           > E8 63 5F 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E34E5F0C90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001E34E5F5770, 16 bytes long.
 Data: <&#192;c_N&#227;           > C0 63 5F 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E34E5F63C0, 992 bytes long.
 Data: <pW_N&#227;     _N&#227;   > 70 57 5F 4E E3 01 00 00 90 0C 5F 4E E3 01 00 00 
{94} normal block at 0x000001E34E5F1290, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001E34E5ED9A0, 16 bytes long.
 Data: < N_N&#227;           > 10 4E 5F 4E E3 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E34E5F4E10, 40 bytes long.
 Data: <&#160;&#217;^N&#227;     _N&#227;   > A0 D9 5E 4E E3 01 00 00 90 12 5F 4E E3 01 00 00 
{71} normal block at 0x000001E34E5EDE50, 16 bytes long.
 Data: < &#234;&#227;&#221;&#247;           > 80 EA E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E34E5ED720, 16 bytes long.
 Data: <@&#233;&#227;&#221;&#247;           > 40 E9 E3 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E34E5ED680, 16 bytes long.
 Data: <&#248;W&#224;&#221;&#247;           > F8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E34E5ED5E0, 16 bytes long.
 Data: <&#216;W&#224;&#221;&#247;           > D8 57 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E34E5ED400, 16 bytes long.
 Data: <P &#224;&#221;&#247;           > 50 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E34E5ED590, 16 bytes long.
 Data: <0 &#224;&#221;&#247;           > 30 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E34E5EDD60, 16 bytes long.
 Data: <&#224; &#224;&#221;&#247;           > E0 02 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E34E5EDD10, 16 bytes long.
 Data: <  &#224;&#221;&#247;           > 10 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E34E5ED450, 16 bytes long.
 Data: <p &#224;&#221;&#247;           > 70 04 E0 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E34E5ED6D0, 16 bytes long.
 Data: < &#192;&#222;&#221;&#247;           > 18 C0 DE DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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