Task 38584679

Name PFKFB3_A31_A38_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND6765_0
Workunit 31548218
Created 17 Dec 2025, 20:58:49 UTC
Sent 17 Dec 2025, 20:58:55 UTC
Report deadline 22 Dec 2025, 20:58:55 UTC
Received 18 Dec 2025, 6:46:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638395
Run time 5 hours 52 min 29 sec
CPU time 5 hours 35 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,870.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 760.20 MB
Peak swap size 8.63 GB
Peak disk usage 4.54 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
16:04:19 (76408): wrapper (7.9.26016): starting
16:04:19 (76408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A38_0.pdb
QB_A31_A38_0.xml
QB_A31_A38_equil.pdb
QB_A31_A38.inpcrd
QB_A31_A38_input.yaml
QB_A31_A38_mdlambda.pdb
QB_A31_A38_min.pdb
QB_A31_A38_npt.pdb
QB_A31_A38.pdb
QB_A31_A38.prmtop
QB_A31_A38_sys.xml
QB_A31_A38_therm.pdb
run.bat
run.sh
16:04:21 (76408): Library/usr/bin/tar.exe exited; CPU time 0.031250
16:04:21 (76408): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835197} normal block at 0x00000203893BD710, 8 bytes long.
 Data: <        > 00 00 96 89 03 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000002038B2D6550, 1080 bytes long.
 Data: <                > EC F6 00 00 CD CD CD CD 00 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000203893B1200, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:36:36 (59840): wrapper (7.9.26016): starting
16:36:36 (59840): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849880} normal block at 0x00000271087DE5A0, 8 bytes long.
 Data: <    q   > 00 00 BD 08 71 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x000002710A626DD0, 1080 bytes long.
 Data: <                > D4 DF 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000271087D1840, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:46:11 (70820): wrapper (7.9.26016): starting
21:46:11 (70820): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
01:44:44 (70820): C:/Windows/system32/cmd.exe exited; CPU time 13644.296875
01:44:44 (70820): 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: 308868856 bytes.
Dumping objects ->
{3849968} normal block at 0x000001F06CF3C6F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849957} normal block at 0x000001F06CF3C680, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849946} normal block at 0x000001F06CF3C610, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849935} normal block at 0x000001F06CF16210, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849924} normal block at 0x000001F06CF161A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849893} normal block at 0x000001F06EB7F070, 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) : {3849880} normal block at 0x000001F06CF0E930, 8 bytes long.
 Data: <   n&#240;   > 00 00 8D 6E F0 01 00 00 
{3848644} normal block at 0x000001F06CF0E6B0, 8 bytes long.
 Data: <P&#170;&#189;n&#240;   > 50 AA BD 6E F0 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F06CF02D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F06CEFF6E0, 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 0x000001F06CF16630, 16 bytes long.
 Data: < y&#241;l&#240;           > 18 79 F1 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F06CF17210, 16 bytes long.
 Data: <&#240;x&#241;l&#240;           > F0 78 F1 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F06CF12600, 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 0x000001F06CF174E0, 16 bytes long.
 Data: <&#200;x&#241;l&#240;           > C8 78 F1 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F06CF16EA0, 16 bytes long.
 Data: <&#160;x&#241;l&#240;           > A0 78 F1 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F06CF17580, 16 bytes long.
 Data: <xx&#241;l&#240;           > 78 78 F1 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F06CF17530, 16 bytes long.
 Data: <Px&#241;l&#240;           > 50 78 F1 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F06CF162F0, 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 0x000001F06CF169F0, 16 bytes long.
 Data: < &&#240;l&#240;           > 08 26 F0 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F06CF12300, 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 0x000001F06CF167C0, 16 bytes long.
 Data: <&#224;%&#240;l&#240;           > E0 25 F0 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F06CF16E50, 16 bytes long.
 Data: <&#184;%&#240;l&#240;           > B8 25 F0 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F06CF16680, 16 bytes long.
 Data: < %&#240;l&#240;           > 90 25 F0 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F06CF16E00, 16 bytes long.
 Data: <h%&#240;l&#240;           > 68 25 F0 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F06CF16DB0, 16 bytes long.
 Data: <@%&#240;l&#240;           > 40 25 F0 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F06CF169A0, 16 bytes long.
 Data: < %&#240;l&#240;           > 18 25 F0 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F06CF12660, 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 0x000001F06CF16D60, 16 bytes long.
 Data: <&#240;$&#240;l&#240;           > F0 24 F0 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F06CF024F0, 320 bytes long.
 Data: <`m&#241;l&#240;   `&&#241;l&#240;   > 60 6D F1 6C F0 01 00 00 60 26 F1 6C F0 01 00 00 
{276} normal block at 0x000001F06CF16CC0, 16 bytes long.
 Data: <0x&#241;l&#240;           > 30 78 F1 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F06CF16900, 16 bytes long.
 Data: < x&#241;l&#240;           > 08 78 F1 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F06CF12540, 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 0x000001F06CF17030, 16 bytes long.
 Data: <&#224;w&#241;l&#240;           > E0 77 F1 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F06CF12240, 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 0x000001F06CF16C70, 16 bytes long.
 Data: <(w&#241;l&#240;           > 28 77 F1 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F06CF17490, 16 bytes long.
 Data: < w&#241;l&#240;           > 00 77 F1 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F06CF16A90, 16 bytes long.
 Data: <&#216;v&#241;l&#240;           > D8 76 F1 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F06CF16BD0, 16 bytes long.
 Data: <&#176;v&#241;l&#240;           > B0 76 F1 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F06CF17440, 16 bytes long.
 Data: < v&#241;l&#240;           > 88 76 F1 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F06CF16B80, 16 bytes long.
 Data: <`v&#241;l&#240;           > 60 76 F1 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F06CF16C20, 16 bytes long.
 Data: <&#224;_&#241;l&#240;           > E0 5F F1 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F06CF15FE0, 40 bytes long.
 Data: < l&#241;l&#240;   p&#240;&#183;n&#240;   > 20 6C F1 6C F0 01 00 00 70 F0 B7 6E F0 01 00 00 
{262} normal block at 0x000001F06CF173A0, 16 bytes long.
 Data: <@v&#241;l&#240;           > 40 76 F1 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F06CF168B0, 16 bytes long.
 Data: < v&#241;l&#240;           > 18 76 F1 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F06CF11EE0, 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 0x000001F06CF17300, 16 bytes long.
 Data: <&#240;u&#241;l&#240;           > F0 75 F1 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F06CF175F0, 992 bytes long.
 Data: < s&#241;l&#240;   &#224; &#241;l&#240;   > 00 73 F1 6C F0 01 00 00 E0 1E F1 6C F0 01 00 00 
{94} normal block at 0x000001F06CF12840, 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 0x000001F06CF0E250, 16 bytes long.
 Data: <`c&#241;l&#240;           > 60 63 F1 6C F0 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001F06CF16360, 40 bytes long.
 Data: <P&#226;&#240;l&#240;   @(&#241;l&#240;   > 50 E2 F0 6C F0 01 00 00 40 28 F1 6C F0 01 00 00 
{71} normal block at 0x000001F06CF0E1B0, 16 bytes long.
 Data: < &#234;&#193;&#196;&#246;           > 80 EA C1 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F06CF0E520, 16 bytes long.
 Data: <@&#233;&#193;&#196;&#246;           > 40 E9 C1 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F06CF0E110, 16 bytes long.
 Data: <&#248;W&#190;&#196;&#246;           > F8 57 BE C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F06CF0E430, 16 bytes long.
 Data: <&#216;W&#190;&#196;&#246;           > D8 57 BE C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F06CF0E660, 16 bytes long.
 Data: <P &#190;&#196;&#246;           > 50 04 BE C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F06CF0E700, 16 bytes long.
 Data: <0 &#190;&#196;&#246;           > 30 04 BE C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F06CF0E4D0, 16 bytes long.
 Data: <&#224; &#190;&#196;&#246;           > E0 02 BE C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F06CF0EAC0, 16 bytes long.
 Data: <  &#190;&#196;&#246;           > 10 04 BE C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F06CF0E8E0, 16 bytes long.
 Data: <p &#190;&#196;&#246;           > 70 04 BE C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F06CF0E160, 16 bytes long.
 Data: < &#192;&#188;&#196;&#246;           > 18 C0 BC C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra