Task 38582593

Name PFKFB3_A37_A11_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND7780_0
Workunit 31546886
Created 13 Dec 2025, 7:54:52 UTC
Sent 13 Dec 2025, 7:54:54 UTC
Report deadline 18 Dec 2025, 7:54:54 UTC
Received 14 Dec 2025, 3:12:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628228
Run time 10 hours 1 min 43 sec
CPU time 10 hours 1 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,339.76 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 765.83 MB
Peak swap size 9.92 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:17:49 (3296): wrapper (7.9.26016): starting
20:17:49 (3296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A11_0.pdb
QB_A37_A11_0.xml
QB_A37_A11_equil.pdb
QB_A37_A11.inpcrd
QB_A37_A11_input.yaml
QB_A37_A11_mdlambda.pdb
QB_A37_A11_min.pdb
QB_A37_A11_npt.pdb
QB_A37_A11.pdb
QB_A37_A11.prmtop
QB_A37_A11_sys.xml
QB_A37_A11_therm.pdb
run.bat
run.sh
20:17:53 (3296): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:17:53 (3296): 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\19\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\19\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
06:10:36 (3296): C:/Windows/system32/cmd.exe exited; CPU time 36103.046875
06:10:36 (3296): 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: 589162767 bytes.
Dumping objects ->
{3835312} normal block at 0x000001EBB88913D0, 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 0x000001EBB88914B0, 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 0x000001EBB8891750, 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 0x000001EBB88910C0, 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 0x000001EBB88916E0, 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 0x000001EBB893C650, 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 0x000001EBB6BFD940, 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) : {3835223} normal block at 0x000001EBB6BAE980, 8 bytes long.
 Data: <  k&#184;&#235;   > 00 00 6B B8 EB 01 00 00 
{3834572} normal block at 0x000001EBB6BFD6D0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001EBB6BAEBB0, 8 bytes long.
 Data: <&#192; &#138;&#184;&#235;   > C0 10 8A B8 EB 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001EBB6BB2B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EBB6B9C9C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001EBB6BA6C10, 16 bytes long.
 Data: <X<&#187;&#182;&#235;           > 58 3C BB B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EBB6BA6BC0, 16 bytes long.
 Data: <0<&#187;&#182;&#235;           > 30 3C BB B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EBB6BAD810, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001EBB6BA6AD0, 16 bytes long.
 Data: < <&#187;&#182;&#235;           > 08 3C BB B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EBB6BA6760, 16 bytes long.
 Data: <&#224;;&#187;&#182;&#235;           > E0 3B BB B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EBB6BA6710, 16 bytes long.
 Data: <&#184;;&#187;&#182;&#235;           > B8 3B BB B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EBB6BA66C0, 16 bytes long.
 Data: <&#144;;&#187;&#182;&#235;           > 90 3B BB B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EBB6BACF20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001EBB6BA6670, 16 bytes long.
 Data: <&#232;\ &#182;&#235;           > E8 5C B9 B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EBB6BADB10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001EBB6BA6530, 16 bytes long.
 Data: <&#192;\ &#182;&#235;           > C0 5C B9 B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EBB6BA69E0, 16 bytes long.
 Data: < \ &#182;&#235;           > 98 5C B9 B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EBB6BA64E0, 16 bytes long.
 Data: <p\ &#182;&#235;           > 70 5C B9 B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EBB6BA73E0, 16 bytes long.
 Data: <H\ &#182;&#235;           > 48 5C B9 B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EBB6BAE7F0, 16 bytes long.
 Data: < \ &#182;&#235;           > 20 5C B9 B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EBB6BAE7A0, 16 bytes long.
 Data: <&#248;[ &#182;&#235;           > F8 5B B9 B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EBB6BAD6F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001EBB6BAE750, 16 bytes long.
 Data: <&#208;[ &#182;&#235;           > D0 5B B9 B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EBB6B95BD0, 320 bytes long.
 Data: <P&#231;&#186;&#182;&#235;   &#240;&#214;&#186;&#182;&#235;   > 50 E7 BA B6 EB 01 00 00 F0 D6 BA B6 EB 01 00 00 
{271} normal block at 0x000001EBB6BAE700, 16 bytes long.
 Data: <p;&#187;&#182;&#235;           > 70 3B BB B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EBB6BAE660, 16 bytes long.
 Data: <H;&#187;&#182;&#235;           > 48 3B BB B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EBB6BADBD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001EBB6BAE610, 16 bytes long.
 Data: < ;&#187;&#182;&#235;           > 20 3B BB B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EBB6BAD1B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001EBB6BAEA70, 16 bytes long.
 Data: <h:&#187;&#182;&#235;           > 68 3A BB B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EBB6BAE5C0, 16 bytes long.
 Data: <@:&#187;&#182;&#235;           > 40 3A BB B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EBB6BAEB10, 16 bytes long.
 Data: < :&#187;&#182;&#235;           > 18 3A BB B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EBB6BAE9D0, 16 bytes long.
 Data: <&#240;9&#187;&#182;&#235;           > F0 39 BB B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EBB6BAE570, 16 bytes long.
 Data: <&#200;9&#187;&#182;&#235;           > C8 39 BB B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EBB6BAE6B0, 16 bytes long.
 Data: <&#160;9&#187;&#182;&#235;           > A0 39 BB B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EBB6BAEC50, 16 bytes long.
 Data: < &#201;&#186;&#182;&#235;           > 00 C9 BA B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EBB6BAC900, 40 bytes long.
 Data: <P&#236;&#186;&#182;&#235;   P&#198;&#147;&#184;&#235;   > 50 EC BA B6 EB 01 00 00 50 C6 93 B8 EB 01 00 00 
{257} normal block at 0x000001EBB6BAEC00, 16 bytes long.
 Data: <&#128;9&#187;&#182;&#235;           > 80 39 BB B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EBB6BAEB60, 16 bytes long.
 Data: <X9&#187;&#182;&#235;           > 58 39 BB B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EBB6BAD150, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001EBB6BAE930, 16 bytes long.
 Data: <09&#187;&#182;&#235;           > 30 39 BB B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001EBB6BB3930, 992 bytes long.
 Data: <0&#233;&#186;&#182;&#235;   P&#209;&#186;&#182;&#235;   > 30 E9 BA B6 EB 01 00 00 50 D1 BA B6 EB 01 00 00 
{89} normal block at 0x000001EBB6BAD690, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001EBB6BA6940, 16 bytes long.
 Data: < &#200;&#186;&#182;&#235;           > 20 C8 BA B6 EB 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001EBB6BAC820, 40 bytes long.
 Data: <@i&#186;&#182;&#235;   &#144;&#214;&#186;&#182;&#235;   > 40 69 BA B6 EB 01 00 00 90 D6 BA B6 EB 01 00 00 
{66} normal block at 0x000001EBB6BA6580, 16 bytes long.
 Data: <&#128;&#234;&#193;&#191;&#247;           > 80 EA C1 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EBB6BA7020, 16 bytes long.
 Data: <@&#233;&#193;&#191;&#247;           > 40 E9 C1 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EBB6BA6800, 16 bytes long.
 Data: <&#248;W&#190;&#191;&#247;           > F8 57 BE BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EBB6BA6D00, 16 bytes long.
 Data: <&#216;W&#190;&#191;&#247;           > D8 57 BE BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EBB6BA72F0, 16 bytes long.
 Data: <P &#190;&#191;&#247;           > 50 04 BE BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EBB6BA6CB0, 16 bytes long.
 Data: <0 &#190;&#191;&#247;           > 30 04 BE BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EBB6BA72A0, 16 bytes long.
 Data: <&#224; &#190;&#191;&#247;           > E0 02 BE BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EBB6BA6B70, 16 bytes long.
 Data: <  &#190;&#191;&#247;           > 10 04 BE BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EBB6BA6C60, 16 bytes long.
 Data: <p &#190;&#191;&#247;           > 70 04 BE BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001EBB6BA6E40, 16 bytes long.
 Data: < &#192;&#188;&#191;&#247;           > 18 C0 BC BF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra