Task 38583534

Name PFKFB3_A18_A25_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND4173_1
Workunit 31547629
Created 14 Dec 2025, 8:07:01 UTC
Sent 14 Dec 2025, 8:07:09 UTC
Report deadline 19 Dec 2025, 8:07:09 UTC
Received 14 Dec 2025, 13:35:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 5 hours 28 min 48 sec
CPU time 5 hours 37 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,034.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 790.63 MB
Peak swap size 13.07 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:13:16 (16208): wrapper (7.9.26016): starting
09:13:16 (16208): 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
09:13:18 (16208): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:13:18 (16208): 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
14:34:48 (16208): C:/Windows/system32/cmd.exe exited; CPU time 20237.765625
14:34:48 (16208): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 260938133 bytes.
Dumping objects ->
{3835329} normal block at 0x0000021BDF670C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835318} normal block at 0x0000021BDF671090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x0000021BDF670DF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835296} normal block at 0x0000021BDF670D10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x0000021BDF670990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835254} normal block at 0x0000021BDF71BA30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000021BDF6803C0, 160 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) : {3835240} normal block at 0x0000021BDD9F6B20, 8 bytes long.
 Data: <  &#155;&#221;    > 00 00 9B DD 1B 02 00 00 
{3834598} normal block at 0x0000021BDF680BA0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x0000021BDD9F6AD0, 8 bytes long.
 Data: < &#222;i&#223;    > 80 DE 69 DF 1B 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000021BDDA01340, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000021BDD9EB1C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000021BDDA02FB0, 16 bytes long.
 Data: <h:&#160;&#221;            > 68 3A A0 DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021BDDA02F60, 16 bytes long.
 Data: <@:&#160;&#221;            > 40 3A A0 DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000021BDD9FD100, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000021BDDA02420, 16 bytes long.
 Data: < :&#160;&#221;            > 18 3A A0 DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021BDDA02AB0, 16 bytes long.
 Data: <&#240;9&#160;&#221;            > F0 39 A0 DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021BDDA03230, 16 bytes long.
 Data: <&#200;9&#160;&#221;            > C8 39 A0 DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021BDDA025B0, 16 bytes long.
 Data: <&#160;9&#160;&#221;            > A0 39 A0 DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021BDD9FB5E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000021BDDA02EC0, 16 bytes long.
 Data: <(&#190;&#158;&#221;            > 28 BE 9E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021BDD9FD0A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000021BDDA03280, 16 bytes long.
 Data: < &#190;&#158;&#221;            > 00 BE 9E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021BDDA02790, 16 bytes long.
 Data: <&#216;&#189;&#158;&#221;            > D8 BD 9E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021BDDA031E0, 16 bytes long.
 Data: <&#176;&#189;&#158;&#221;            > B0 BD 9E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021BDDA02E70, 16 bytes long.
 Data: < &#189;&#158;&#221;            > 88 BD 9E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021BDDA030F0, 16 bytes long.
 Data: <`&#189;&#158;&#221;            > 60 BD 9E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021BDDA02DD0, 16 bytes long.
 Data: <8&#189;&#158;&#221;            > 38 BD 9E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021BDD9FDB80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000021BDDA02A60, 16 bytes long.
 Data: < &#189;&#158;&#221;            > 10 BD 9E DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021BDD9EBD10, 320 bytes long.
 Data: <`*&#160;&#221;     &#219;&#159;&#221;    > 60 2A A0 DD 1B 02 00 00 80 DB 9F DD 1B 02 00 00 
{281} normal block at 0x0000021BDDA02B00, 16 bytes long.
 Data: < 9&#160;&#221;            > 80 39 A0 DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021BDDA02D80, 16 bytes long.
 Data: <X9&#160;&#221;            > 58 39 A0 DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021BDD9FDB20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000021BDDA02A10, 16 bytes long.
 Data: <09&#160;&#221;            > 30 39 A0 DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021BDD9FDAC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000021BDDA02D30, 16 bytes long.
 Data: <x8&#160;&#221;            > 78 38 A0 DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021BDDA02830, 16 bytes long.
 Data: <P8&#160;&#221;            > 50 38 A0 DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021BDDA02E20, 16 bytes long.
 Data: <(8&#160;&#221;            > 28 38 A0 DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021BDDA029C0, 16 bytes long.
 Data: < 8&#160;&#221;            > 00 38 A0 DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021BDDA030A0, 16 bytes long.
 Data: <&#216;7&#160;&#221;            > D8 37 A0 DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021BDDA02650, 16 bytes long.
 Data: <&#176;7&#160;&#221;            > B0 37 A0 DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021BDDA02740, 16 bytes long.
 Data: <P&#182;&#159;&#221;            > 50 B6 9F DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021BDD9FB650, 40 bytes long.
 Data: <@'&#160;&#221;    0&#186;q&#223;    > 40 27 A0 DD 1B 02 00 00 30 BA 71 DF 1B 02 00 00 
{267} normal block at 0x0000021BDDA023D0, 16 bytes long.
 Data: < 7&#160;&#221;            > 90 37 A0 DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021BDDA02600, 16 bytes long.
 Data: <h7&#160;&#221;            > 68 37 A0 DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021BDD9FCEC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000021BDDA02BF0, 16 bytes long.
 Data: <@7&#160;&#221;            > 40 37 A0 DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021BDDA03740, 992 bytes long.
 Data: <&#240;+&#160;&#221;    &#192;&#206;&#159;&#221;    > F0 2B A0 DD 1B 02 00 00 C0 CE 9F DD 1B 02 00 00 
{99} normal block at 0x0000021BDD9FD040, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000021BDD9F72F0, 16 bytes long.
 Data: <p&#181;&#159;&#221;            > 70 B5 9F DD 1B 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000021BDD9FB570, 40 bytes long.
 Data: <&#240;r&#159;&#221;    @&#208;&#159;&#221;    > F0 72 9F DD 1B 02 00 00 40 D0 9F DD 1B 02 00 00 
{76} normal block at 0x0000021BDD9F72A0, 16 bytes long.
 Data: < &#234;&#145;c&#247;           > 80 EA 91 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000021BDD9F6940, 16 bytes long.
 Data: <@&#233;&#145;c&#247;           > 40 E9 91 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000021BDD9F6BC0, 16 bytes long.
 Data: <&#248;W&#142;c&#247;           > F8 57 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021BDD9F7430, 16 bytes long.
 Data: <&#216;W&#142;c&#247;           > D8 57 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021BDD9F7480, 16 bytes long.
 Data: <P &#142;c&#247;           > 50 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021BDD9F6D50, 16 bytes long.
 Data: <0 &#142;c&#247;           > 30 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021BDD9F68F0, 16 bytes long.
 Data: <&#224; &#142;c&#247;           > E0 02 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021BDD9F6F30, 16 bytes long.
 Data: <  &#142;c&#247;           > 10 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021BDD9F68A0, 16 bytes long.
 Data: <p &#142;c&#247;           > 70 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021BDD9F6E90, 16 bytes long.
 Data: < &#192;&#140;c&#247;           > 18 C0 8C 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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