Task 38583353

Name PFKFB3_A16_A03_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND6179_0
Workunit 31547498
Created 14 Dec 2025, 2:16:37 UTC
Sent 14 Dec 2025, 2:16:45 UTC
Report deadline 19 Dec 2025, 2:16:45 UTC
Received 14 Dec 2025, 12:08:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 9 hours 40 min 36 sec
CPU time 8 hours 56 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 49,331.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 784.32 MB
Peak swap size 7.12 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:27:13 (2508): wrapper (7.9.26016): starting
18:27:13 (2508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A03_0.pdb
QB_A16_A03_0.xml
QB_A16_A03_equil.pdb
QB_A16_A03.inpcrd
QB_A16_A03_input.yaml
QB_A16_A03_mdlambda.pdb
QB_A16_A03_min.pdb
QB_A16_A03_npt.pdb
QB_A16_A03.pdb
QB_A16_A03.prmtop
QB_A16_A03_sys.xml
QB_A16_A03_therm.pdb
run.bat
run.sh
18:27:16 (2508): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:27:16 (2508): 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
04:07:34 (2508): C:/Windows/system32/cmd.exe exited; CPU time 32175.828125
04:07:34 (2508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 490771603 bytes.
Dumping objects ->
{3835576} normal block at 0x000001EB62024990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x000001EB62024610, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x000001EB62024A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835543} normal block at 0x000001EB62024920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000001EB62024C30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835501} normal block at 0x000001EB63D959C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835490} normal block at 0x000001EB63D43700, 235 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) : {3835487} normal block at 0x000001EB6201DAF0, 8 bytes long.
 Data: <  Gb&#235;   > 00 00 47 62 EB 01 00 00 
{3834706} normal block at 0x000001EB63D43F50, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001EB6201D000, 8 bytes long.
 Data: < &#213; b&#235;   > 00 D5 00 62 EB 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001EB62010DC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EB62012070, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001EB62025A90, 16 bytes long.
 Data: < e b&#235;           > 08 65 02 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EB62025A40, 16 bytes long.
 Data: <&#224;d b&#235;           > E0 64 02 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EB62020E10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001EB62025D60, 16 bytes long.
 Data: <&#184;d b&#235;           > B8 64 02 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EB62025400, 16 bytes long.
 Data: < d b&#235;           > 90 64 02 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EB62025F90, 16 bytes long.
 Data: <hd b&#235;           > 68 64 02 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EB62025FE0, 16 bytes long.
 Data: <@d b&#235;           > 40 64 02 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EB620246F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001EB62025EA0, 16 bytes long.
 Data: <   b&#235;           > 08 05 01 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EB62020810, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001EB62025310, 16 bytes long.
 Data: <&#224;  b&#235;           > E0 04 01 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EB62025F40, 16 bytes long.
 Data: <&#184;  b&#235;           > B8 04 01 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EB62025D10, 16 bytes long.
 Data: <   b&#235;           > 90 04 01 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EB620259F0, 16 bytes long.
 Data: <h  b&#235;           > 68 04 01 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EB62025810, 16 bytes long.
 Data: <@  b&#235;           > 40 04 01 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EB62025CC0, 16 bytes long.
 Data: <   b&#235;           > 18 04 01 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EB62020CF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001EB62025450, 16 bytes long.
 Data: <&#240;  b&#235;           > F0 03 01 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EB620103F0, 320 bytes long.
 Data: <PT b&#235;   &#240;  b&#235;   > 50 54 02 62 EB 01 00 00 F0 0C 02 62 EB 01 00 00 
{273} normal block at 0x000001EB62025E00, 16 bytes long.
 Data: < d b&#235;           > 20 64 02 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EB62025270, 16 bytes long.
 Data: <&#248;c b&#235;           > F8 63 02 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EB62021110, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001EB62025630, 16 bytes long.
 Data: <&#208;c b&#235;           > D0 63 02 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EB62021170, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001EB62025C20, 16 bytes long.
 Data: < c b&#235;           > 18 63 02 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EB620256D0, 16 bytes long.
 Data: <&#240;b b&#235;           > F0 62 02 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EB62025BD0, 16 bytes long.
 Data: <&#200;b b&#235;           > C8 62 02 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EB62025C70, 16 bytes long.
 Data: <&#160;b b&#235;           > A0 62 02 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EB62025220, 16 bytes long.
 Data: <xb b&#235;           > 78 62 02 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EB620259A0, 16 bytes long.
 Data: <Pb b&#235;           > 50 62 02 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EB620258B0, 16 bytes long.
 Data: < M b&#235;           > 10 4D 02 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EB62024D10, 40 bytes long.
 Data: <&#176;X b&#235;   &#192;Y&#217;c&#235;   > B0 58 02 62 EB 01 00 00 C0 59 D9 63 EB 01 00 00 
{259} normal block at 0x000001EB620254F0, 16 bytes long.
 Data: <0b b&#235;           > 30 62 02 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EB62025860, 16 bytes long.
 Data: < b b&#235;           > 08 62 02 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EB62020DB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001EB62025DB0, 16 bytes long.
 Data: <&#224;a b&#235;           > E0 61 02 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EB620261E0, 992 bytes long.
 Data: <&#176;] b&#235;   &#176;  b&#235;   > B0 5D 02 62 EB 01 00 00 B0 0D 02 62 EB 01 00 00 
{91} normal block at 0x000001EB62020C30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001EB6201CFB0, 16 bytes long.
 Data: <@&#218; b&#235;           > 40 DA 00 62 EB 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001EB6200DA40, 40 bytes long.
 Data: <&#176;&#207; b&#235;   0  b&#235;   > B0 CF 01 62 EB 01 00 00 30 0C 02 62 EB 01 00 00 
{68} normal block at 0x000001EB6201D910, 16 bytes long.
 Data: < &#234;aw&#246;           > 80 EA 61 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EB6201D500, 16 bytes long.
 Data: <@&#233;aw&#246;           > 40 E9 61 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EB6201D0F0, 16 bytes long.
 Data: <&#248;W^w&#246;           > F8 57 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EB6201DA00, 16 bytes long.
 Data: <&#216;W^w&#246;           > D8 57 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EB6201DE60, 16 bytes long.
 Data: <P ^w&#246;           > 50 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EB6201D8C0, 16 bytes long.
 Data: <0 ^w&#246;           > 30 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EB6201D6E0, 16 bytes long.
 Data: <&#224; ^w&#246;           > E0 02 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EB6201D5F0, 16 bytes long.
 Data: <  ^w&#246;           > 10 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EB6201D280, 16 bytes long.
 Data: <p ^w&#246;           > 70 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EB6201DC30, 16 bytes long.
 Data: < &#192;\w&#246;           > 18 C0 5C 77 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra