Task 38583119

Name PFKFB3_A18_A21_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND9164_0
Workunit 31547310
Created 13 Dec 2025, 19:49:58 UTC
Sent 13 Dec 2025, 19:50:03 UTC
Report deadline 18 Dec 2025, 19:50:03 UTC
Received 14 Dec 2025, 9:15:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 10 hours 3 min 2 sec
CPU time 9 hours 3 min 58 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 791.18 MB
Peak swap size 7.13 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:11:32 (16172): wrapper (7.9.26016): starting
15:11:32 (16172): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A21_0.pdb
QB_A18_A21_0.xml
QB_A18_A21_equil.pdb
QB_A18_A21.inpcrd
QB_A18_A21_input.yaml
QB_A18_A21_mdlambda.pdb
QB_A18_A21_min.pdb
QB_A18_A21_npt.pdb
QB_A18_A21.pdb
QB_A18_A21.prmtop
QB_A18_A21_sys.xml
QB_A18_A21_therm.pdb
run.bat
run.sh
15:11:35 (16172): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:11:35 (16172): 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
01:13:43 (16172): C:/Windows/system32/cmd.exe exited; CPU time 32638.046875
01:13:43 (16172): 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: 507915379 bytes.
Dumping objects ->
{3835576} normal block at 0x000001CE06E35D20, 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 0x000001CE06E35CB0, 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 0x000001CE06E35E00, 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 0x000001CE06E35C40, 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 0x000001CE06E35BD0, 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 0x000001CE08BA4B00, 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 0x000001CE06E5A8D0, 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 0x000001CE06E2E4B0, 8 bytes long.
 Data: <  * &#206;   > 00 00 2A 07 CE 01 00 00 
{3834706} normal block at 0x000001CE06E1BE80, 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 0x000001CE06E2E6E0, 8 bytes long.
 Data: <0&#227;&#225; &#206;   > 30 E3 E1 06 CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001CE06E21B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CE06E225E0, 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 0x000001CE06E368E0, 16 bytes long.
 Data: < t&#227; &#206;           > 18 74 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CE06E36BB0, 16 bytes long.
 Data: <&#240;s&#227; &#206;           > F0 73 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CE06E31810, 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 0x000001CE06E36DE0, 16 bytes long.
 Data: <&#200;s&#227; &#206;           > C8 73 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CE06E35FD0, 16 bytes long.
 Data: <&#160;s&#227; &#206;           > A0 73 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CE06E365C0, 16 bytes long.
 Data: <xs&#227; &#206;           > 78 73 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CE06E36750, 16 bytes long.
 Data: <Ps&#227; &#206;           > 50 73 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CE06E35D90, 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 0x000001CE06E35F80, 16 bytes long.
 Data: < V&#227; &#206;           > 08 56 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CE06E31CF0, 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 0x000001CE06E36110, 16 bytes long.
 Data: <&#224;U&#227; &#206;           > E0 55 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CE06E36610, 16 bytes long.
 Data: <&#184;U&#227; &#206;           > B8 55 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CE06E36A70, 16 bytes long.
 Data: < U&#227; &#206;           > 90 55 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CE06E36200, 16 bytes long.
 Data: <hU&#227; &#206;           > 68 55 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CE06E36700, 16 bytes long.
 Data: <@U&#227; &#206;           > 40 55 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CE06E36480, 16 bytes long.
 Data: < U&#227; &#206;           > 18 55 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CE06E31150, 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 0x000001CE06E369D0, 16 bytes long.
 Data: <&#240;T&#227; &#206;           > F0 54 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CE06E354F0, 320 bytes long.
 Data: <&#208;i&#227; &#206;   P &#227; &#206;   > D0 69 E3 06 CE 01 00 00 50 11 E3 06 CE 01 00 00 
{273} normal block at 0x000001CE06E36B10, 16 bytes long.
 Data: <0s&#227; &#206;           > 30 73 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CE06E360C0, 16 bytes long.
 Data: < s&#227; &#206;           > 08 73 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CE06E313F0, 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 0x000001CE06E36840, 16 bytes long.
 Data: <&#224;r&#227; &#206;           > E0 72 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CE06E317B0, 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 0x000001CE06E36070, 16 bytes long.
 Data: <(r&#227; &#206;           > 28 72 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CE06E364D0, 16 bytes long.
 Data: < r&#227; &#206;           > 00 72 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CE06E361B0, 16 bytes long.
 Data: <&#216;q&#227; &#206;           > D8 71 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CE06E367A0, 16 bytes long.
 Data: <&#176;q&#227; &#206;           > B0 71 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CE06E366B0, 16 bytes long.
 Data: < q&#227; &#206;           > 88 71 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CE06E36ED0, 16 bytes long.
 Data: <`q&#227; &#206;           > 60 71 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CE06E36340, 16 bytes long.
 Data: <&#224;W&#227; &#206;           > E0 57 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CE06E357E0, 40 bytes long.
 Data: <@c&#227; &#206;    K&#186; &#206;   > 40 63 E3 06 CE 01 00 00 00 4B BA 08 CE 01 00 00 
{259} normal block at 0x000001CE06E363E0, 16 bytes long.
 Data: <@q&#227; &#206;           > 40 71 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CE06E36390, 16 bytes long.
 Data: < q&#227; &#206;           > 18 71 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CE06E31BD0, 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 0x000001CE06E367F0, 16 bytes long.
 Data: <&#240;p&#227; &#206;           > F0 70 E3 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CE06E370F0, 992 bytes long.
 Data: <&#240;g&#227; &#206;   &#208; &#227; &#206;   > F0 67 E3 06 CE 01 00 00 D0 1B E3 06 CE 01 00 00 
{91} normal block at 0x000001CE06E31B70, 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 0x000001CE06E2E500, 16 bytes long.
 Data: <&#176; &#226; &#206;           > B0 0D E2 06 CE 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001CE06E20DB0, 40 bytes long.
 Data: < &#229;&#226; &#206;   p &#227; &#206;   > 00 E5 E2 06 CE 01 00 00 70 1B E3 06 CE 01 00 00 
{68} normal block at 0x000001CE06E2E690, 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 0x000001CE06E2DB00, 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 0x000001CE06E2DF60, 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 0x000001CE06E2DBA0, 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 0x000001CE06E2E3C0, 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 0x000001CE06E2DD80, 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 0x000001CE06E2E5F0, 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 0x000001CE06E2E320, 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 0x000001CE06E2D830, 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 0x000001CE06E2E140, 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>
]]>


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