Task 38582385

Name PFKFB3_A35_A20_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND3525_0
Workunit 31546706
Created 13 Dec 2025, 3:26:20 UTC
Sent 13 Dec 2025, 3:26:24 UTC
Report deadline 18 Dec 2025, 3:26:24 UTC
Received 13 Dec 2025, 18:44:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 8 hours 5 min 44 sec
CPU time 7 hours 18 min 54 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 772.98 MB
Peak swap size 7.10 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:38:56 (4800): wrapper (7.9.26016): starting
01:38:56 (4800): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A20_0.pdb
QB_A35_A20_0.xml
QB_A35_A20_equil.pdb
QB_A35_A20.inpcrd
QB_A35_A20_input.yaml
QB_A35_A20_mdlambda.pdb
QB_A35_A20_min.pdb
QB_A35_A20_npt.pdb
QB_A35_A20.pdb
QB_A35_A20.prmtop
QB_A35_A20_sys.xml
QB_A35_A20_therm.pdb
run.bat
run.sh
01:38:59 (4800): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:38:59 (4800): 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\1\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\1\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
09:43:40 (4800): C:/Windows/system32/cmd.exe exited; CPU time 26334.421875
09:43:40 (4800): 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: 407501537 bytes.
Dumping objects ->
{3835576} normal block at 0x00000173538E4150, 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 0x00000173538E4770, 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 0x00000173538E4620, 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 0x00000173538E4540, 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 0x00000173538E45B0, 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 0x00000173554D4430, 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 0x0000017355483BB0, 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 0x00000173538DD860, 8 bytes long.
 Data: <  &#189;Ss   > 00 00 BD 53 73 01 00 00 
{3834706} normal block at 0x0000017355484400, 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 0x00000173538DD3B0, 8 bytes long.
 Data: <&#240;&#229;&#155;Ss   > F0 E5 9B 53 73 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000173538D2050, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000173538CE640, 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 0x00000173538E5CB0, 16 bytes long.
 Data: <H`&#142;Ss           > 48 60 8E 53 73 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000173538E4D60, 16 bytes long.
 Data: < `&#142;Ss           > 20 60 8E 53 73 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000173538E02F0, 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 0x00000173538E5A80, 16 bytes long.
 Data: <&#248;_&#142;Ss           > F8 5F 8E 53 73 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000173538E5620, 16 bytes long.
 Data: <&#208;_&#142;Ss           > D0 5F 8E 53 73 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000173538E5850, 16 bytes long.
 Data: <&#168;_&#142;Ss           > A8 5F 8E 53 73 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000173538E52B0, 16 bytes long.
 Data: < _&#142;Ss           > 80 5F 8E 53 73 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000173538E43F0, 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 0x00000173538E5C10, 16 bytes long.
 Data: <&#184;&#178;&#140;Ss           > B8 B2 8C 53 73 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000173538E0D10, 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 0x00000173538E5580, 16 bytes long.
 Data: < &#178;&#140;Ss           > 90 B2 8C 53 73 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000173538E5990, 16 bytes long.
 Data: <h&#178;&#140;Ss           > 68 B2 8C 53 73 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000173538E5A30, 16 bytes long.
 Data: <@&#178;&#140;Ss           > 40 B2 8C 53 73 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000173538E5260, 16 bytes long.
 Data: < &#178;&#140;Ss           > 18 B2 8C 53 73 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000173538E5210, 16 bytes long.
 Data: <&#240;&#177;&#140;Ss           > F0 B1 8C 53 73 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000173538E4EF0, 16 bytes long.
 Data: <&#200;&#177;&#140;Ss           > C8 B1 8C 53 73 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000173538E0BF0, 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 0x00000173538E51C0, 16 bytes long.
 Data: <&#160;&#177;&#140;Ss           > A0 B1 8C 53 73 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000173538CB1A0, 320 bytes long.
 Data: <&#192;Q&#142;Ss   &#240; &#142;Ss   > C0 51 8E 53 73 01 00 00 F0 0B 8E 53 73 01 00 00 
{273} normal block at 0x00000173538E5170, 16 bytes long.
 Data: <`_&#142;Ss           > 60 5F 8E 53 73 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000173538E5710, 16 bytes long.
 Data: <8_&#142;Ss           > 38 5F 8E 53 73 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000173538E0E90, 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 0x00000173538E5C60, 16 bytes long.
 Data: < _&#142;Ss           > 10 5F 8E 53 73 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000173538E06B0, 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 0x00000173538E4F40, 16 bytes long.
 Data: <X^&#142;Ss           > 58 5E 8E 53 73 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000173538E4DB0, 16 bytes long.
 Data: <0^&#142;Ss           > 30 5E 8E 53 73 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000173538E5530, 16 bytes long.
 Data: < ^&#142;Ss           > 08 5E 8E 53 73 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000173538E55D0, 16 bytes long.
 Data: <&#224;]&#142;Ss           > E0 5D 8E 53 73 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000173538E5300, 16 bytes long.
 Data: <&#184;]&#142;Ss           > B8 5D 8E 53 73 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000173538E57B0, 16 bytes long.
 Data: < ]&#142;Ss           > 90 5D 8E 53 73 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000173538E5120, 16 bytes long.
 Data: <&#192;A&#142;Ss           > C0 41 8E 53 73 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000173538E41C0, 40 bytes long.
 Data: < Q&#142;Ss   0DMUs   > 20 51 8E 53 73 01 00 00 30 44 4D 55 73 01 00 00 
{259} normal block at 0x00000173538E5800, 16 bytes long.
 Data: <p]&#142;Ss           > 70 5D 8E 53 73 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000173538E50D0, 16 bytes long.
 Data: <H]&#142;Ss           > 48 5D 8E 53 73 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000173538E08F0, 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 0x00000173538E53F0, 16 bytes long.
 Data: < ]&#142;Ss           > 20 5D 8E 53 73 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000173538E5D20, 992 bytes long.
 Data: <&#240;S&#142;Ss   &#240; &#142;Ss   > F0 53 8E 53 73 01 00 00 F0 08 8E 53 73 01 00 00 
{91} normal block at 0x00000173538E0890, 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 0x00000173538DD1D0, 16 bytes long.
 Data: <&#208;&#248;&#140;Ss           > D0 F8 8C 53 73 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000173538CF8D0, 40 bytes long.
 Data: <&#208;&#209; Ss     &#142;Ss   > D0 D1 8D 53 73 01 00 00 90 08 8E 53 73 01 00 00 
{68} normal block at 0x00000173538DD090, 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 0x00000173538DCC30, 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 0x00000173538DD450, 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 0x00000173538DD590, 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 0x00000173538DCDC0, 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 0x00000173538DCCD0, 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 0x00000173538DD8B0, 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 0x00000173538DD180, 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 0x00000173538DCD20, 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 0x00000173538DD540, 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