Task 38581207

Name PFKFB3_A27_A10_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND6872_0
Workunit 31545733
Created 12 Dec 2025, 10:38:58 UTC
Sent 12 Dec 2025, 10:39:03 UTC
Report deadline 17 Dec 2025, 10:39:03 UTC
Received 13 Dec 2025, 15:25:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 607149
Run time 4 hours 59 min 42 sec
CPU time 4 hours 59 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,852.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 772.71 MB
Peak swap size 7.01 GB
Peak disk usage 3.61 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:08:05 (131860): wrapper (7.9.26016): starting
03:08:05 (131860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A10_0.pdb
QB_A27_A10_0.xml
QB_A27_A10_equil.pdb
QB_A27_A10.inpcrd
QB_A27_A10_input.yaml
QB_A27_A10_mdlambda.pdb
QB_A27_A10_min.pdb
QB_A27_A10_npt.pdb
QB_A27_A10.pdb
QB_A27_A10.prmtop
QB_A27_A10_sys.xml
QB_A27_A10_therm.pdb
run.bat
run.sh
03:08:07 (131860): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:08:07 (131860): 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\16\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\16\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
08:22:59 (131860): C:/Windows/system32/cmd.exe exited; CPU time 17982.671875
08:22:59 (131860): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 395693569 bytes.
Dumping objects ->
{3835596} normal block at 0x000001AF59391560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x000001AF59390990, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835574} normal block at 0x000001AF59390D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835563} normal block at 0x000001AF593914F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835552} normal block at 0x000001AF593913A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835521} normal block at 0x000001AF5943CE10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835510} normal block at 0x000001AF5949EA00, 102 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) : {3835507} normal block at 0x000001AF577C80D0, 8 bytes long.
 Data: <  #Y&#175;   > 00 00 23 59 AF 01 00 00 
{3834711} normal block at 0x000001AF5949E690, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001AF577C7D10, 8 bytes long.
 Data: <&#208;&#173;{W&#175;   > D0 AD 7B 57 AF 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001AF577D18B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001AF577D27F0, 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 0x000001AF577D3200, 16 bytes long.
 Data: <&#232;O}W&#175;           > E8 4F 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AF577D31B0, 16 bytes long.
 Data: <&#192;O}W&#175;           > C0 4F 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AF577CE4A0, 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 0x000001AF577D3160, 16 bytes long.
 Data: < O}W&#175;           > 98 4F 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AF577D28F0, 16 bytes long.
 Data: <pO}W&#175;           > 70 4F 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AF577D2F80, 16 bytes long.
 Data: <HO}W&#175;           > 48 4F 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AF577D2F30, 16 bytes long.
 Data: < O}W&#175;           > 20 4F 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AF577CC480, 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 0x000001AF577D3840, 16 bytes long.
 Data: < '}W&#175;           > 88 27 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AF577CDFC0, 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 0x000001AF577D30C0, 16 bytes long.
 Data: <`'}W&#175;           > 60 27 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AF577D2E40, 16 bytes long.
 Data: <8'}W&#175;           > 38 27 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AF577D33E0, 16 bytes long.
 Data: < '}W&#175;           > 10 27 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AF577D2D50, 16 bytes long.
 Data: <&#232;&}W&#175;           > E8 26 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AF577D3700, 16 bytes long.
 Data: <&#192;&}W&#175;           > C0 26 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AF577D32A0, 16 bytes long.
 Data: < &}W&#175;           > 98 26 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AF577CE620, 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 0x000001AF577D3070, 16 bytes long.
 Data: <p&}W&#175;           > 70 26 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AF577D2670, 320 bytes long.
 Data: <p0}W&#175;    &#230;|W&#175;   > 70 30 7D 57 AF 01 00 00 20 E6 7C 57 AF 01 00 00 
{275} normal block at 0x000001AF577D34D0, 16 bytes long.
 Data: < O}W&#175;           > 00 4F 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AF577D3750, 16 bytes long.
 Data: <&#216;N}W&#175;           > D8 4E 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AF577CE740, 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 0x000001AF577D36B0, 16 bytes long.
 Data: <&#176;N}W&#175;           > B0 4E 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AF577CE5C0, 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 0x000001AF577D32F0, 16 bytes long.
 Data: <&#248;M}W&#175;           > F8 4D 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AF577D3020, 16 bytes long.
 Data: <&#208;M}W&#175;           > D0 4D 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AF577D35C0, 16 bytes long.
 Data: <&#168;M}W&#175;           > A8 4D 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AF577D2A30, 16 bytes long.
 Data: < M}W&#175;           > 80 4D 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AF577D2B20, 16 bytes long.
 Data: <XM}W&#175;           > 58 4D 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AF577D3570, 16 bytes long.
 Data: <0M}W&#175;           > 30 4D 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AF577D2C60, 16 bytes long.
 Data: < &#199;|W&#175;           > 20 C7 7C 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AF577CC720, 40 bytes long.
 Data: <`,}W&#175;    &#206;CY&#175;   > 60 2C 7D 57 AF 01 00 00 10 CE 43 59 AF 01 00 00 
{261} normal block at 0x000001AF577D2FD0, 16 bytes long.
 Data: < M}W&#175;           > 10 4D 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AF577D3660, 16 bytes long.
 Data: <&#232;L}W&#175;           > E8 4C 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AF577CE980, 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 0x000001AF577D2DF0, 16 bytes long.
 Data: <&#192;L}W&#175;           > C0 4C 7D 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AF577D4CC0, 992 bytes long.
 Data: <&#240;-}W&#175;    &#233;|W&#175;   > F0 2D 7D 57 AF 01 00 00 80 E9 7C 57 AF 01 00 00 
{93} normal block at 0x000001AF577CE7A0, 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 0x000001AF577C7EF0, 16 bytes long.
 Data: <@&#198;|W&#175;           > 40 C6 7C 57 AF 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001AF577CC640, 40 bytes long.
 Data: <&#240;~|W&#175;   &#160;&#231;|W&#175;   > F0 7E 7C 57 AF 01 00 00 A0 E7 7C 57 AF 01 00 00 
{70} normal block at 0x000001AF577C7950, 16 bytes long.
 Data: < &#234;M&#201;&#247;           > 80 EA 4D C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AF577C7900, 16 bytes long.
 Data: <@&#233;M&#201;&#247;           > 40 E9 4D C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AF577C7EA0, 16 bytes long.
 Data: <&#248;WJ&#201;&#247;           > F8 57 4A C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AF577C78B0, 16 bytes long.
 Data: <&#216;WJ&#201;&#247;           > D8 57 4A C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AF577C8120, 16 bytes long.
 Data: <P J&#201;&#247;           > 50 04 4A C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AF577C8350, 16 bytes long.
 Data: <0 J&#201;&#247;           > 30 04 4A C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AF577C8260, 16 bytes long.
 Data: <&#224; J&#201;&#247;           > E0 02 4A C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AF577C8440, 16 bytes long.
 Data: <  J&#201;&#247;           > 10 04 4A C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AF577C8030, 16 bytes long.
 Data: <p J&#201;&#247;           > 70 04 4A C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AF577C8080, 16 bytes long.
 Data: < &#192;H&#201;&#247;           > 18 C0 48 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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