Task 38583278

Name PFKFB3_A39_A10_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND7400_0
Workunit 31547438
Created 14 Dec 2025, 0:15:55 UTC
Sent 14 Dec 2025, 0:16:03 UTC
Report deadline 19 Dec 2025, 0:16:03 UTC
Received 14 Dec 2025, 7:44:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639302
Run time 7 hours 27 min 27 sec
CPU time 7 hours 25 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,318.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 765.45 MB
Peak swap size 10.02 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:17:34 (7484): wrapper (7.9.26016): starting
01:17:34 (7484): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A10_0.pdb
QB_A39_A10_0.xml
QB_A39_A10_equil.pdb
QB_A39_A10.inpcrd
QB_A39_A10_input.yaml
QB_A39_A10_mdlambda.pdb
QB_A39_A10_min.pdb
QB_A39_A10_npt.pdb
QB_A39_A10.pdb
QB_A39_A10.prmtop
QB_A39_A10_sys.xml
QB_A39_A10_therm.pdb
run.bat
run.sh
01:17:36 (7484): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:17:36 (7484): 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\22\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\22\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
08:43:57 (7484): C:/Windows/system32/cmd.exe exited; CPU time 26704.609375
08:43:57 (7484): 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: 416160373 bytes.
Dumping objects ->
{3835276} normal block at 0x000001B8B06F0B50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001B8B06F1090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001B8B06F1020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000001B8B06F0D80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001B8B06F0A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000001B8B079F450, 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) : {3835188} normal block at 0x000001B8AEAE8D40, 8 bytes long.
 Data: <  &#171;&#174;&#184;   > 00 00 AB AE B8 01 00 00 
{3833947} normal block at 0x000001B8AEAE8E80, 8 bytes long.
 Data: <0&#228;&#188;&#174;&#184;   > 30 E4 BC AE B8 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001B8AEAF3F70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B8AEADCC00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001B8AEAF52D0, 16 bytes long.
 Data: <&#168;a&#175;&#174;&#184;           > A8 61 AF AE B8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B8AEAF5280, 16 bytes long.
 Data: < a&#175;&#174;&#184;           > 80 61 AF AE B8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B8AEAEE710, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001B8AEAF51E0, 16 bytes long.
 Data: <Xa&#175;&#174;&#184;           > 58 61 AF AE B8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B8AEAF5190, 16 bytes long.
 Data: <0a&#175;&#174;&#184;           > 30 61 AF AE B8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B8AEAF5550, 16 bytes long.
 Data: < a&#175;&#174;&#184;           > 08 61 AF AE B8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B8AEAF53C0, 16 bytes long.
 Data: <&#224;`&#175;&#174;&#184;           > E0 60 AF AE B8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B8AEAED140, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001B8AEAF50F0, 16 bytes long.
 Data: < &#225;&#174;&#174;&#184;           > 88 E1 AE AE B8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B8AEAEF250, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001B8AEAF5050, 16 bytes long.
 Data: <`&#225;&#174;&#174;&#184;           > 60 E1 AE AE B8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B8AEAF5000, 16 bytes long.
 Data: <8&#225;&#174;&#174;&#184;           > 38 E1 AE AE B8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B8AEAF5D20, 16 bytes long.
 Data: < &#225;&#174;&#174;&#184;           > 10 E1 AE AE B8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B8AEAF57D0, 16 bytes long.
 Data: <&#232;&#224;&#174;&#174;&#184;           > E8 E0 AE AE B8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B8AEAF5780, 16 bytes long.
 Data: <&#192;&#224;&#174;&#174;&#184;           > C0 E0 AE AE B8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B8AEAF4F60, 16 bytes long.
 Data: < &#224;&#174;&#174;&#184;           > 98 E0 AE AE B8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B8AEAEEAD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001B8AEAF5CD0, 16 bytes long.
 Data: <p&#224;&#174;&#174;&#184;           > 70 E0 AE AE B8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B8AEAEE070, 320 bytes long.
 Data: <&#208;\&#175;&#174;&#184;   &#208;&#234;&#174;&#174;&#184;   > D0 5C AF AE B8 01 00 00 D0 EA AE AE B8 01 00 00 
{269} normal block at 0x000001B8AEAF5730, 16 bytes long.
 Data: <&#192;`&#175;&#174;&#184;           > C0 60 AF AE B8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B8AEAF5C80, 16 bytes long.
 Data: < `&#175;&#174;&#184;           > 98 60 AF AE B8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B8AEAEEBF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001B8AEAF4EC0, 16 bytes long.
 Data: <p`&#175;&#174;&#184;           > 70 60 AF AE B8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B8AEAEE650, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001B8AEAF5B40, 16 bytes long.
 Data: <&#184;_&#175;&#174;&#184;           > B8 5F AF AE B8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B8AEAF5AF0, 16 bytes long.
 Data: < _&#175;&#174;&#184;           > 90 5F AF AE B8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B8AEAF5E10, 16 bytes long.
 Data: <h_&#175;&#174;&#184;           > 68 5F AF AE B8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B8AEAF4F10, 16 bytes long.
 Data: <@_&#175;&#174;&#184;           > 40 5F AF AE B8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B8AEAF5C30, 16 bytes long.
 Data: < _&#175;&#174;&#184;           > 18 5F AF AE B8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B8AEAF5BE0, 16 bytes long.
 Data: <&#240;^&#175;&#174;&#184;           > F0 5E AF AE B8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B8AEAF5AA0, 16 bytes long.
 Data: < &#207;&#174;&#174;&#184;           > 10 CF AE AE B8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B8AEAECF10, 40 bytes long.
 Data: <&#160;Z&#175;&#174;&#184;   P&#244;y&#176;&#184;   > A0 5A AF AE B8 01 00 00 50 F4 79 B0 B8 01 00 00 
{255} normal block at 0x000001B8AEAF5DC0, 16 bytes long.
 Data: <&#208;^&#175;&#174;&#184;           > D0 5E AF AE B8 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B8AEAF5A50, 16 bytes long.
 Data: <&#168;^&#175;&#174;&#184;           > A8 5E AF AE B8 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001B8AEAEF010, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001B8AEAF5960, 16 bytes long.
 Data: < ^&#175;&#174;&#184;           > 80 5E AF AE B8 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001B8AEAF5E80, 992 bytes long.
 Data: <`Y&#175;&#174;&#184;    &#240;&#174;&#174;&#184;   > 60 59 AF AE B8 01 00 00 10 F0 AE AE B8 01 00 00 
{87} normal block at 0x000001B8AEAEE4D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001B8AEAE8F20, 16 bytes long.
 Data: <&#224;&#211;&#174;&#174;&#184;           > E0 D3 AE AE B8 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001B8AEAED3E0, 40 bytes long.
 Data: <  &#174;&#174;&#184;   &#208;&#228;&#174;&#174;&#184;   > 20 8F AE AE B8 01 00 00 D0 E4 AE AE B8 01 00 00 
{64} normal block at 0x000001B8AEAE8480, 16 bytes long.
 Data: < &#234;6&#250;&#246;           > 80 EA 36 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B8AEAE8390, 16 bytes long.
 Data: <@&#233;6&#250;&#246;           > 40 E9 36 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B8AEAE86B0, 16 bytes long.
 Data: <&#248;W3&#250;&#246;           > F8 57 33 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B8AEAE8CF0, 16 bytes long.
 Data: <&#216;W3&#250;&#246;           > D8 57 33 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B8AEAE8660, 16 bytes long.
 Data: <P 3&#250;&#246;           > 50 04 33 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B8AEAE8610, 16 bytes long.
 Data: <0 3&#250;&#246;           > 30 04 33 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B8AEAE82F0, 16 bytes long.
 Data: <&#224; 3&#250;&#246;           > E0 02 33 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B8AEAE8BB0, 16 bytes long.
 Data: <  3&#250;&#246;           > 10 04 33 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B8AEAE83E0, 16 bytes long.
 Data: <p 3&#250;&#246;           > 70 04 33 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001B8AEAE8340, 16 bytes long.
 Data: < &#192;1&#250;&#246;           > 18 C0 31 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra