Task 38584333

Name PFKFB3_A29_A36_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND5214_1
Workunit 31545769
Created 17 Dec 2025, 10:40:44 UTC
Sent 17 Dec 2025, 10:40:46 UTC
Report deadline 22 Dec 2025, 10:40:46 UTC
Received 17 Dec 2025, 16:51:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631621
Run time 4 hours 24 min 51 sec
CPU time 4 hours 24 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,920.71 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 788.08 MB
Peak swap size 11.57 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:42:33 (31096): wrapper (7.9.26016): starting
04:42:33 (31096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A36_0.pdb
QB_A29_A36_0.xml
QB_A29_A36_equil.pdb
QB_A29_A36.inpcrd
QB_A29_A36_input.yaml
QB_A29_A36_mdlambda.pdb
QB_A29_A36_min.pdb
QB_A29_A36_npt.pdb
QB_A29_A36.pdb
QB_A29_A36.prmtop
QB_A29_A36_sys.xml
QB_A29_A36_therm.pdb
run.bat
run.sh
04:42:34 (31096): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:42:34 (31096): 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
09:06:40 (31096): C:/Windows/system32/cmd.exe exited; CPU time 15891.875000
09:06:40 (31096): 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: 289951765 bytes.
Dumping objects ->
{3835205} normal block at 0x000002C313EDFA10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000002C313EDF700, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000002C313EDFF50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835172} normal block at 0x000002C313EDFFC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835161} normal block at 0x000002C312204CF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835130} normal block at 0x000002C313F5A1C0, 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) : {3835117} normal block at 0x000002C3121FD170, 8 bytes long.
 Data: <  j &#195;   > 00 00 6A 12 C3 02 00 00 
{3833959} normal block at 0x000002C3121FDDA0, 8 bytes long.
 Data: < A&#251; &#195;   > 00 41 FB 13 C3 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002C3121F13E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002C3121F22B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002C312206220, 16 bytes long.
 Data: <&#168;f  &#195;           > A8 66 20 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C312206180, 16 bytes long.
 Data: < f  &#195;           > 80 66 20 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C312200D70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002C312205BE0, 16 bytes long.
 Data: <Xf  &#195;           > 58 66 20 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C312206270, 16 bytes long.
 Data: <0f  &#195;           > 30 66 20 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C312205B90, 16 bytes long.
 Data: < f  &#195;           > 08 66 20 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C312206310, 16 bytes long.
 Data: <&#224;e  &#195;           > E0 65 20 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C312204B30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002C312205FA0, 16 bytes long.
 Data: < &#179;  &#195;           > 98 B3 1E 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C312201610, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002C312205820, 16 bytes long.
 Data: <p&#179;  &#195;           > 70 B3 1E 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C312205CD0, 16 bytes long.
 Data: <H&#179;  &#195;           > 48 B3 1E 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C312205F50, 16 bytes long.
 Data: < &#179;  &#195;           > 20 B3 1E 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C312206130, 16 bytes long.
 Data: <&#248;&#178;  &#195;           > F8 B2 1E 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C312205A50, 16 bytes long.
 Data: <&#208;&#178;  &#195;           > D0 B2 1E 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C312205500, 16 bytes long.
 Data: <&#168;&#178;  &#195;           > A8 B2 1E 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C312200A10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002C312205410, 16 bytes long.
 Data: < &#178;  &#195;           > 80 B2 1E 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C3121EB280, 320 bytes long.
 Data: < T  &#195;       &#195;   > 10 54 20 12 C3 02 00 00 10 0A 20 12 C3 02 00 00 
{275} normal block at 0x000002C312205910, 16 bytes long.
 Data: <&#192;e  &#195;           > C0 65 20 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C312205870, 16 bytes long.
 Data: < e  &#195;           > 98 65 20 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C3122013D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002C3122061D0, 16 bytes long.
 Data: <pe  &#195;           > 70 65 20 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C312200B30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002C3122060E0, 16 bytes long.
 Data: <&#184;d  &#195;           > B8 64 20 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C312205960, 16 bytes long.
 Data: < d  &#195;           > 90 64 20 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C312205F00, 16 bytes long.
 Data: <hd  &#195;           > 68 64 20 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C312205E60, 16 bytes long.
 Data: <@d  &#195;           > 40 64 20 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C312205C80, 16 bytes long.
 Data: < d  &#195;           > 18 64 20 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C312205640, 16 bytes long.
 Data: <&#240;c  &#195;           > F0 63 20 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C3122062C0, 16 bytes long.
 Data: <pI  &#195;           > 70 49 20 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C312204970, 40 bytes long.
 Data: <&#192;b  &#195;   &#192;&#161;&#245; &#195;   > C0 62 20 12 C3 02 00 00 C0 A1 F5 13 C3 02 00 00 
{261} normal block at 0x000002C312205A00, 16 bytes long.
 Data: <&#208;c  &#195;           > D0 63 20 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C312205E10, 16 bytes long.
 Data: <&#168;c  &#195;           > A8 63 20 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C312201190, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002C312206040, 16 bytes long.
 Data: < c  &#195;           > 80 63 20 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002C312206380, 992 bytes long.
 Data: <@`  &#195;       &#195;   > 40 60 20 12 C3 02 00 00 90 11 20 12 C3 02 00 00 
{93} normal block at 0x000002C312200EF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002C3121FD850, 16 bytes long.
 Data: <&#208;M  &#195;           > D0 4D 20 12 C3 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002C312204DD0, 40 bytes long.
 Data: <P&#216;  &#195;   &#240;   &#195;   > 50 D8 1F 12 C3 02 00 00 F0 0E 20 12 C3 02 00 00 
{70} normal block at 0x000002C3121FDE40, 16 bytes long.
 Data: < &#234; &#243;&#247;           > 80 EA 9D F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C3121FD580, 16 bytes long.
 Data: <@&#233; &#243;&#247;           > 40 E9 9D F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C3121FDAD0, 16 bytes long.
 Data: <&#248;W&#154;&#243;&#247;           > F8 57 9A F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C3121FDCB0, 16 bytes long.
 Data: <&#216;W&#154;&#243;&#247;           > D8 57 9A F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C3121FD3A0, 16 bytes long.
 Data: <P &#154;&#243;&#247;           > 50 04 9A F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C3121FDBC0, 16 bytes long.
 Data: <0 &#154;&#243;&#247;           > 30 04 9A F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C3121FD800, 16 bytes long.
 Data: <&#224; &#154;&#243;&#247;           > E0 02 9A F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C3121FDA80, 16 bytes long.
 Data: <  &#154;&#243;&#247;           > 10 04 9A F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C3121FDC60, 16 bytes long.
 Data: <p &#154;&#243;&#247;           > 70 04 9A F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C3121FD5D0, 16 bytes long.
 Data: < &#192; &#243;&#247;           > 18 C0 98 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra