Task 38583130

Name PFKFB3_A25_A41_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND6189_0
Workunit 31547318
Created 13 Dec 2025, 20:05:09 UTC
Sent 13 Dec 2025, 20:05:12 UTC
Report deadline 18 Dec 2025, 20:05:12 UTC
Received 14 Dec 2025, 5:02:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623758
Run time 8 hours 31 min 33 sec
CPU time 7 hours 34 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,848.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 738.89 MB
Peak swap size 7.04 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:12:22 (2456): wrapper (7.9.26016): starting
14:12:22 (2456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A41_0.pdb
QB_A25_A41_0.xml
QB_A25_A41_equil.pdb
QB_A25_A41.inpcrd
QB_A25_A41_input.yaml
QB_A25_A41_mdlambda.pdb
QB_A25_A41_min.pdb
QB_A25_A41_npt.pdb
QB_A25_A41.pdb
QB_A25_A41.prmtop
QB_A25_A41_sys.xml
QB_A25_A41_therm.pdb
run.bat
run.sh
14:12:25 (2456): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:12:25 (2456): 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 'D:\BOINCdata\slots\15\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 'D:\BOINCdata\slots\15\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
22:41:56 (2456): C:/Windows/system32/cmd.exe exited; CPU time 27274.453125
22:41:56 (2456): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 421365975 bytes.
Dumping objects ->
{3835226} normal block at 0x00000223604F48A0, 48 bytes long.
 Data: <PATH=D:\BOINCdat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 64 61 74 
{3835215} normal block at 0x0000022362180610, 32 bytes long.
 Data: <HOME=D:\BOINCdat> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 64 61 74 
{3835204} normal block at 0x00000223621805B0, 32 bytes long.
 Data: <TMP=D:\BOINCdata> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 64 61 74 61 
{3835193} normal block at 0x0000022362180430, 32 bytes long.
 Data: <TEMP=D:\BOINCdat> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 64 61 74 
{3835182} normal block at 0x0000022362180C10, 32 bytes long.
 Data: <TMPDIR=D:\BOINCd> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 64 
{3835151} normal block at 0x00000223604F49F0, 48 bytes long.
 Data: <PATH=D:\BOINCdat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 64 61 74 
{3835140} normal block at 0x000002236214E360, 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) : {3835137} normal block at 0x00000223604ED440, 8 bytes long.
 Data: <  J`#   > 00 00 4A 60 23 02 00 00 
{3834535} normal block at 0x000002236214E2B0, 102 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 0x00000223604ED530, 8 bytes long.
 Data: <&#176;&#212;M`#   > B0 D4 4D 60 23 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000223604E08A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000223604E1A20, 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 0x00000223604F5E30, 16 bytes long.
 Data: <&#216;eO`#           > D8 65 4F 60 23 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000223604F5610, 16 bytes long.
 Data: <&#176;eO`#           > B0 65 4F 60 23 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000223604F14C0, 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 0x00000223604F5520, 16 bytes long.
 Data: < eO`#           > 88 65 4F 60 23 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000223604F53E0, 16 bytes long.
 Data: <`eO`#           > 60 65 4F 60 23 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000223604F5840, 16 bytes long.
 Data: <8eO`#           > 38 65 4F 60 23 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000223604F5BB0, 16 bytes long.
 Data: < eO`#           > 10 65 4F 60 23 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000223604F4B40, 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 0x00000223604F5B60, 16 bytes long.
 Data: <x&#227;M`#           > 78 E3 4D 60 23 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000223604F15E0, 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 0x00000223604F57A0, 16 bytes long.
 Data: <P&#227;M`#           > 50 E3 4D 60 23 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000223604F5660, 16 bytes long.
 Data: <(&#227;M`#           > 28 E3 4D 60 23 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000223604F5570, 16 bytes long.
 Data: < &#227;M`#           > 00 E3 4D 60 23 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000223604F54D0, 16 bytes long.
 Data: <&#216;&#226;M`#           > D8 E2 4D 60 23 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000223604F5390, 16 bytes long.
 Data: <&#176;&#226;M`#           > B0 E2 4D 60 23 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000223604F6100, 16 bytes long.
 Data: < &#226;M`#           > 88 E2 4D 60 23 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000223604F1460, 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 0x00000223604F55C0, 16 bytes long.
 Data: <`&#226;M`#           > 60 E2 4D 60 23 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000223604DE260, 320 bytes long.
 Data: <&#192;UO`#   ` O`#   > C0 55 4F 60 23 02 00 00 60 14 4F 60 23 02 00 00 
{273} normal block at 0x00000223604F5890, 16 bytes long.
 Data: <&#240;dO`#           > F0 64 4F 60 23 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000223604F5340, 16 bytes long.
 Data: <&#200;dO`#           > C8 64 4F 60 23 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000223604F0E00, 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 0x00000223604F5D40, 16 bytes long.
 Data: <&#160;dO`#           > A0 64 4F 60 23 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000223604F07A0, 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 0x00000223604F52F0, 16 bytes long.
 Data: <&#232;cO`#           > E8 63 4F 60 23 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000223604F5DE0, 16 bytes long.
 Data: <&#192;cO`#           > C0 63 4F 60 23 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000223604F57F0, 16 bytes long.
 Data: < cO`#           > 98 63 4F 60 23 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000223604F6010, 16 bytes long.
 Data: <pcO`#           > 70 63 4F 60 23 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000223604F5B10, 16 bytes long.
 Data: <HcO`#           > 48 63 4F 60 23 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000223604F5700, 16 bytes long.
 Data: < cO`#           > 20 63 4F 60 23 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000223604F5F20, 16 bytes long.
 Data: <&#224;MO`#           > E0 4D 4F 60 23 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000223604F4DE0, 40 bytes long.
 Data: < _O`#   &#240;IO`#   > 20 5F 4F 60 23 02 00 00 F0 49 4F 60 23 02 00 00 
{259} normal block at 0x00000223604F5980, 16 bytes long.
 Data: < cO`#           > 00 63 4F 60 23 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000223604F6060, 16 bytes long.
 Data: <&#216;bO`#           > D8 62 4F 60 23 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000223604F12E0, 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 0x00000223604F5FC0, 16 bytes long.
 Data: <&#176;bO`#           > B0 62 4F 60 23 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000223604F62B0, 992 bytes long.
 Data: <&#192;_O`#   &#224; O`#   > C0 5F 4F 60 23 02 00 00 E0 12 4F 60 23 02 00 00 
{91} normal block at 0x00000223604F0740, 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 0x00000223604ED3A0, 16 bytes long.
 Data: <pWN`#           > 70 57 4E 60 23 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000223604E5770, 40 bytes long.
 Data: <&#160;&#211;N`#   @ O`#   > A0 D3 4E 60 23 02 00 00 40 07 4F 60 23 02 00 00 
{68} normal block at 0x00000223604EDC10, 16 bytes long.
 Data: < &#234;s &#246;           > 80 EA 73 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000223604ED2B0, 16 bytes long.
 Data: <@&#233;s &#246;           > 40 E9 73 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000223604ED4E0, 16 bytes long.
 Data: <&#248;Wp &#246;           > F8 57 70 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000223604EDD50, 16 bytes long.
 Data: <&#216;Wp &#246;           > D8 57 70 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000223604EDD00, 16 bytes long.
 Data: <P p &#246;           > 50 04 70 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000223604ED940, 16 bytes long.
 Data: <0 p &#246;           > 30 04 70 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000223604ED210, 16 bytes long.
 Data: <&#224; p &#246;           > E0 02 70 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000223604ED9E0, 16 bytes long.
 Data: <  p &#246;           > 10 04 70 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000223604ED710, 16 bytes long.
 Data: <p p &#246;           > 70 04 70 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000223604ED3F0, 16 bytes long.
 Data: < &#192;n &#246;           > 18 C0 6E 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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