Task 38583650

Name PFKFB3_A12_A35_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND8678_0
Workunit 31547729
Created 14 Dec 2025, 11:59:19 UTC
Sent 14 Dec 2025, 11:59:25 UTC
Report deadline 19 Dec 2025, 11:59:25 UTC
Received 14 Dec 2025, 21:09:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 8 hours 53 min 31 sec
CPU time 8 hours 18 min 39 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 772.35 MB
Peak swap size 7.09 GB
Peak disk usage 3.67 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:08:43 (7872): wrapper (7.9.26016): starting
04:08:43 (7872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A35_0.pdb
QB_A12_A35_0.xml
QB_A12_A35_equil.pdb
QB_A12_A35.inpcrd
QB_A12_A35_input.yaml
QB_A12_A35_mdlambda.pdb
QB_A12_A35_min.pdb
QB_A12_A35_npt.pdb
QB_A12_A35.pdb
QB_A12_A35.prmtop
QB_A12_A35_sys.xml
QB_A12_A35_therm.pdb
run.bat
run.sh
04:08:46 (7872): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:08:46 (7872): 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
13:07:06 (7872): C:/Windows/system32/cmd.exe exited; CPU time 29919.468750
13:07:06 (7872): 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: 455680443 bytes.
Dumping objects ->
{3835576} normal block at 0x000001CFD0B14CA0, 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 0x000001CFD0B148B0, 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 0x000001CFD0B14840, 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 0x000001CFD0B14C30, 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 0x000001CFD0B14680, 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 0x000001CFD28953C0, 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 0x000001CFD28434A0, 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 0x000001CFD0B0D780, 8 bytes long.
 Data: <   &#209;&#207;   > 00 00 12 D1 CF 01 00 00 
{3834706} normal block at 0x000001CFD2844080, 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 0x000001CFD0B0D370, 8 bytes long.
 Data: < &#213;&#175;&#208;&#207;   > 00 D5 AF D0 CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001CFD0B01040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CFD0B01A40, 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 0x000001CFD0B15AE0, 16 bytes long.
 Data: < e&#177;&#208;&#207;           > 08 65 B1 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CFD0B16170, 16 bytes long.
 Data: <&#224;d&#177;&#208;&#207;           > E0 64 B1 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CFD0B11410, 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 0x000001CFD0B15DB0, 16 bytes long.
 Data: <&#184;d&#177;&#208;&#207;           > B8 64 B1 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CFD0B15E50, 16 bytes long.
 Data: < d&#177;&#208;&#207;           > 90 64 B1 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CFD0B157C0, 16 bytes long.
 Data: <hd&#177;&#208;&#207;           > 68 64 B1 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CFD0B154F0, 16 bytes long.
 Data: <@d&#177;&#208;&#207;           > 40 64 B1 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CFD0B14A70, 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 0x000001CFD0B15A90, 16 bytes long.
 Data: <  &#176;&#208;&#207;           > 08 05 B0 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CFD0B111D0, 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 0x000001CFD0B159F0, 16 bytes long.
 Data: <&#224; &#176;&#208;&#207;           > E0 04 B0 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CFD0B15770, 16 bytes long.
 Data: <&#184; &#176;&#208;&#207;           > B8 04 B0 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CFD0B15F90, 16 bytes long.
 Data: <  &#176;&#208;&#207;           > 90 04 B0 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CFD0B15A40, 16 bytes long.
 Data: <h &#176;&#208;&#207;           > 68 04 B0 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CFD0B15590, 16 bytes long.
 Data: <@ &#176;&#208;&#207;           > 40 04 B0 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CFD0B15D60, 16 bytes long.
 Data: <  &#176;&#208;&#207;           > 18 04 B0 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CFD0B107B0, 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 0x000001CFD0B16120, 16 bytes long.
 Data: <&#240; &#176;&#208;&#207;           > F0 03 B0 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CFD0B003F0, 320 bytes long.
 Data: < a&#177;&#208;&#207;   &#176; &#177;&#208;&#207;   > 20 61 B1 D0 CF 01 00 00 B0 07 B1 D0 CF 01 00 00 
{273} normal block at 0x000001CFD0B15540, 16 bytes long.
 Data: < d&#177;&#208;&#207;           > 20 64 B1 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CFD0B15950, 16 bytes long.
 Data: <&#248;c&#177;&#208;&#207;           > F8 63 B1 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CFD0B112F0, 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 0x000001CFD0B15F40, 16 bytes long.
 Data: <&#208;c&#177;&#208;&#207;           > D0 63 B1 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CFD0B11290, 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 0x000001CFD0B15400, 16 bytes long.
 Data: < c&#177;&#208;&#207;           > 18 63 B1 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CFD0B15900, 16 bytes long.
 Data: <&#240;b&#177;&#208;&#207;           > F0 62 B1 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CFD0B15720, 16 bytes long.
 Data: <&#200;b&#177;&#208;&#207;           > C8 62 B1 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CFD0B15450, 16 bytes long.
 Data: <&#160;b&#177;&#208;&#207;           > A0 62 B1 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CFD0B15220, 16 bytes long.
 Data: <xb&#177;&#208;&#207;           > 78 62 B1 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CFD0B15FE0, 16 bytes long.
 Data: <Pb&#177;&#208;&#207;           > 50 62 B1 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CFD0B158B0, 16 bytes long.
 Data: < J&#177;&#208;&#207;           > 00 4A B1 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CFD0B14A00, 40 bytes long.
 Data: <&#176;X&#177;&#208;&#207;   &#192;S&#137;&#210;&#207;   > B0 58 B1 D0 CF 01 00 00 C0 53 89 D2 CF 01 00 00 
{259} normal block at 0x000001CFD0B15E00, 16 bytes long.
 Data: <0b&#177;&#208;&#207;           > 30 62 B1 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CFD0B15360, 16 bytes long.
 Data: < b&#177;&#208;&#207;           > 08 62 B1 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CFD0B10AB0, 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 0x000001CFD0B154A0, 16 bytes long.
 Data: <&#224;a&#177;&#208;&#207;           > E0 61 B1 D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CFD0B161E0, 992 bytes long.
 Data: <&#160;T&#177;&#208;&#207;   &#176; &#177;&#208;&#207;   > A0 54 B1 D0 CF 01 00 00 B0 0A B1 D0 CF 01 00 00 
{91} normal block at 0x000001CFD0B10E10, 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 0x000001CFD0B0D7D0, 16 bytes long.
 Data: <@&#218;&#175;&#208;&#207;           > 40 DA AF D0 CF 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001CFD0AFDA40, 40 bytes long.
 Data: <&#208;&#215;&#176;&#208;&#207;     &#177;&#208;&#207;   > D0 D7 B0 D0 CF 01 00 00 10 0E B1 D0 CF 01 00 00 
{68} normal block at 0x000001CFD0B0DB90, 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 0x000001CFD0B0D690, 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 0x000001CFD0B0D140, 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 0x000001CFD0B0CFB0, 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 0x000001CFD0B0D820, 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 0x000001CFD0B0CF60, 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 0x000001CFD0B0D0F0, 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 0x000001CFD0B0CF10, 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 0x000001CFD0B0DD20, 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 0x000001CFD0B0DE60, 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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