Task 38581203

Name PFKFB3_A26_A11_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND0739_0
Workunit 31545729
Created 12 Dec 2025, 10:38:43 UTC
Sent 12 Dec 2025, 10:39:05 UTC
Report deadline 17 Dec 2025, 10:39:05 UTC
Received 12 Dec 2025, 22:10:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 4 hours 25 min 56 sec
CPU time 4 hours 23 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 783.93 MB
Peak swap size 7.03 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:43:44 (15544): wrapper (7.9.26016): starting
09:43:44 (15544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A11_0.pdb
QB_A26_A11_0.xml
QB_A26_A11_equil.pdb
QB_A26_A11.inpcrd
QB_A26_A11_input.yaml
QB_A26_A11_mdlambda.pdb
QB_A26_A11_min.pdb
QB_A26_A11_npt.pdb
QB_A26_A11.pdb
QB_A26_A11.prmtop
QB_A26_A11_sys.xml
QB_A26_A11_therm.pdb
run.bat
run.sh
09:43:45 (15544): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:43:45 (15544): 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\3\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\3\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
14:09:05 (15544): C:/Windows/system32/cmd.exe exited; CPU time 15791.203125
14:09:05 (15544): 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: 391130167 bytes.
Dumping objects ->
{3835621} normal block at 0x000002D1BED5E3F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835610} normal block at 0x000002D1BD015870, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835599} normal block at 0x000002D1BD015950, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835588} normal block at 0x000002D1BD015800, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x000002D1BD0155D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835546} normal block at 0x000002D1BEDACF10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x000002D1BEDC04C0, 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) : {3835532} normal block at 0x000002D1BD00E110, 8 bytes long.
 Data: <  N&#189;&#209;   > 00 00 4E BD D1 02 00 00 
{3834725} normal block at 0x000002D1BEDC06D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000002D1BD00E570, 8 bytes long.
 Data: <&#192;W&#227;&#190;&#209;   > C0 57 E3 BE D1 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002D1BD000E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002D1BD0028C0, 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 0x000002D1BD0166B0, 16 bytes long.
 Data: < s &#189;&#209;           > 08 73 01 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002D1BD016480, 16 bytes long.
 Data: <&#224;r &#189;&#209;           > E0 72 01 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002D1BD010450, 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 0x000002D1BD016DE0, 16 bytes long.
 Data: <&#184;r &#189;&#209;           > B8 72 01 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002D1BD016B60, 16 bytes long.
 Data: < r &#189;&#209;           > 90 72 01 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002D1BD016AC0, 16 bytes long.
 Data: <hr &#189;&#209;           > 68 72 01 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D1BD016CF0, 16 bytes long.
 Data: <@r &#189;&#209;           > 40 72 01 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D1BD015B10, 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 0x000002D1BD016A70, 16 bytes long.
 Data: <X  &#189;&#209;           > 58 0D 00 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D1BD010930, 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 0x000002D1BD016520, 16 bytes long.
 Data: <0  &#189;&#209;           > 30 0D 00 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002D1BD016200, 16 bytes long.
 Data: <   &#189;&#209;           > 08 0D 00 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D1BD016C50, 16 bytes long.
 Data: <&#224;  &#189;&#209;           > E0 0C 00 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D1BD016B10, 16 bytes long.
 Data: <&#184;  &#189;&#209;           > B8 0C 00 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D1BD016660, 16 bytes long.
 Data: <   &#189;&#209;           > 90 0C 00 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D1BD016340, 16 bytes long.
 Data: <h  &#189;&#209;           > 68 0C 00 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D1BD010E10, 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 0x000002D1BD0164D0, 16 bytes long.
 Data: <@  &#189;&#209;           > 40 0C 00 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D1BD000C40, 320 bytes long.
 Data: <&#208;d &#189;&#209;      &#189;&#209;   > D0 64 01 BD D1 02 00 00 10 0E 01 BD D1 02 00 00 
{279} normal block at 0x000002D1BD0161B0, 16 bytes long.
 Data: < r &#189;&#209;           > 20 72 01 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D1BD016160, 16 bytes long.
 Data: <&#248;q &#189;&#209;           > F8 71 01 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D1BD010CF0, 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 0x000002D1BD016430, 16 bytes long.
 Data: <&#208;q &#189;&#209;           > D0 71 01 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D1BD010630, 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 0x000002D1BD016D40, 16 bytes long.
 Data: < q &#189;&#209;           > 18 71 01 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D1BD016700, 16 bytes long.
 Data: <&#240;p &#189;&#209;           > F0 70 01 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D1BD0165C0, 16 bytes long.
 Data: <&#200;p &#189;&#209;           > C8 70 01 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D1BD016570, 16 bytes long.
 Data: <&#160;p &#189;&#209;           > A0 70 01 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D1BD016A20, 16 bytes long.
 Data: <xp &#189;&#209;           > 78 70 01 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D1BD016980, 16 bytes long.
 Data: <Pp &#189;&#209;           > 50 70 01 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D1BD016E30, 16 bytes long.
 Data: <&#192;Y &#189;&#209;           > C0 59 01 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D1BD0159C0, 40 bytes long.
 Data: <0n &#189;&#209;    &#207;&#218;&#190;&#209;   > 30 6E 01 BD D1 02 00 00 10 CF DA BE D1 02 00 00 
{265} normal block at 0x000002D1BD016CA0, 16 bytes long.
 Data: <0p &#189;&#209;           > 30 70 01 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D1BD016070, 16 bytes long.
 Data: < p &#189;&#209;           > 08 70 01 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D1BD010BD0, 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 0x000002D1BD0163E0, 16 bytes long.
 Data: <&#224;o &#189;&#209;           > E0 6F 01 BD D1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D1BD016FE0, 992 bytes long.
 Data: <&#224;c &#189;&#209;   &#208;  &#189;&#209;   > E0 63 01 BD D1 02 00 00 D0 0B 01 BD D1 02 00 00 
{97} normal block at 0x000002D1BD0103F0, 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 0x000002D1BD00DDF0, 16 bytes long.
 Data: <@&#248;&#255;&#188;&#209;           > 40 F8 FF BC D1 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002D1BCFFF840, 40 bytes long.
 Data: <&#240;&#221; &#189;&#209;   &#240;  &#189;&#209;   > F0 DD 00 BD D1 02 00 00 F0 03 01 BD D1 02 00 00 
{74} normal block at 0x000002D1BD00E5C0, 16 bytes long.
 Data: < &#234;&#181; &#246;           > 80 EA B5 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002D1BD00DD50, 16 bytes long.
 Data: <@&#233;&#181; &#246;           > 40 E9 B5 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002D1BD00DD00, 16 bytes long.
 Data: <&#248;W&#178; &#246;           > F8 57 B2 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002D1BD00DB20, 16 bytes long.
 Data: <&#216;W&#178; &#246;           > D8 57 B2 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002D1BD00E840, 16 bytes long.
 Data: <P &#178; &#246;           > 50 04 B2 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002D1BD00DE90, 16 bytes long.
 Data: <0 &#178; &#246;           > 30 04 B2 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D1BD00E890, 16 bytes long.
 Data: <&#224; &#178; &#246;           > E0 02 B2 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D1BD00DB70, 16 bytes long.
 Data: <  &#178; &#246;           > 10 04 B2 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D1BD00E610, 16 bytes long.
 Data: <p &#178; &#246;           > 70 04 B2 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D1BD00DEE0, 16 bytes long.
 Data: < &#192;&#176; &#246;           > 18 C0 B0 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra