Task 38581050

Name PFKFB3_A09_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND9083_0
Workunit 31545576
Created 12 Dec 2025, 10:32:01 UTC
Sent 12 Dec 2025, 10:32:14 UTC
Report deadline 17 Dec 2025, 10:32:14 UTC
Received 13 Dec 2025, 6:54:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 457130
Run time 12 hours 15 min 30 sec
CPU time 12 hours 15 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,333.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 766.85 MB
Peak swap size 9.95 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:35:57 (20924): wrapper (7.9.26016): starting
18:35:57 (20924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A37_0.pdb
QB_A09_A37_0.xml
QB_A09_A37_equil.pdb
QB_A09_A37.inpcrd
QB_A09_A37_input.yaml
QB_A09_A37_mdlambda.pdb
QB_A09_A37_min.pdb
QB_A09_A37_npt.pdb
QB_A09_A37.pdb
QB_A09_A37.prmtop
QB_A09_A37_sys.xml
QB_A09_A37_therm.pdb
run.bat
run.sh
18:35:59 (20924): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:35:59 (20924): 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:\BOINC7.6data\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 'C:\BOINC7.6data\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
06:46:22 (20924): C:/Windows/system32/cmd.exe exited; CPU time 44130.765625
06:46:22 (20924): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 641914701 bytes.
Dumping objects ->
{3835315} normal block at 0x000001D8CBFA0A00, 48 bytes long.
 Data: <PATH=C:\BOINC7.6> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 37 2E 36 
{3835304} normal block at 0x000001D8CC0E5DF0, 32 bytes long.
 Data: <HOME=C:\BOINC7.6> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 37 2E 36 
{3835293} normal block at 0x000001D8CC0E6090, 32 bytes long.
 Data: <TMP=C:\BOINC7.6d> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 37 2E 36 64 
{3835282} normal block at 0x000001D8CC0E5C10, 32 bytes long.
 Data: <TEMP=C:\BOINC7.6> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 37 2E 36 
{3835271} normal block at 0x000001D8CC0E5BB0, 32 bytes long.
 Data: <TMPDIR=C:\BOINC7> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 37 
{3835240} normal block at 0x000001D8CBFA0D80, 48 bytes long.
 Data: <PATH=C:\BOINC7.6> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 37 2E 36 
{3835229} normal block at 0x000001D8CC042430, 180 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) : {3835226} normal block at 0x000001D8CA416A40, 8 bytes long.
 Data: <  5&#202;&#216;   > 00 00 35 CA D8 01 00 00 
{3834584} normal block at 0x000001D8CC042AC0, 180 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 0x000001D8CA4169F0, 8 bytes long.
 Data: <&#224;&#133; &#204;&#216;   > E0 85 0E CC D8 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D8CA421530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D8CA405EE0, 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 0x000001D8CA422840, 16 bytes long.
 Data: <h;B&#202;&#216;           > 68 3B 42 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D8CA4226B0, 16 bytes long.
 Data: <@;B&#202;&#216;           > 40 3B 42 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D8CA41D1B0, 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 0x000001D8CA422660, 16 bytes long.
 Data: < ;B&#202;&#216;           > 18 3B 42 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D8CA4227F0, 16 bytes long.
 Data: <&#240;:B&#202;&#216;           > F0 3A 42 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D8CA4227A0, 16 bytes long.
 Data: <&#200;:B&#202;&#216;           > C8 3A 42 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D8CA4231A0, 16 bytes long.
 Data: <&#160;:B&#202;&#216;           > A0 3A 42 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D8CA41BAD0, 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 0x000001D8CA423060, 16 bytes long.
 Data: <x^@&#202;&#216;           > 78 5E 40 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D8CA41D630, 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 0x000001D8CA422980, 16 bytes long.
 Data: <P^@&#202;&#216;           > 50 5E 40 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D8CA4233D0, 16 bytes long.
 Data: <(^@&#202;&#216;           > 28 5E 40 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D8CA422B10, 16 bytes long.
 Data: < ^@&#202;&#216;           > 00 5E 40 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D8CA422700, 16 bytes long.
 Data: <&#216;]@&#202;&#216;           > D8 5D 40 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D8CA422CA0, 16 bytes long.
 Data: <&#176;]@&#202;&#216;           > B0 5D 40 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D8CA422C50, 16 bytes long.
 Data: < ]@&#202;&#216;           > 88 5D 40 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D8CA41DC30, 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 0x000001D8CA423380, 16 bytes long.
 Data: <`]@&#202;&#216;           > 60 5D 40 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D8CA405D60, 320 bytes long.
 Data: < 3B&#202;&#216;   0&#220;A&#202;&#216;   > 80 33 42 CA D8 01 00 00 30 DC 41 CA D8 01 00 00 
{273} normal block at 0x000001D8CA423010, 16 bytes long.
 Data: < :B&#202;&#216;           > 80 3A 42 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D8CA422F70, 16 bytes long.
 Data: <X:B&#202;&#216;           > 58 3A 42 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D8CA41DB10, 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 0x000001D8CA422610, 16 bytes long.
 Data: <0:B&#202;&#216;           > 30 3A 42 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D8CA41CF10, 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 0x000001D8CA4232E0, 16 bytes long.
 Data: <x9B&#202;&#216;           > 78 39 42 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D8CA4230B0, 16 bytes long.
 Data: <P9B&#202;&#216;           > 50 39 42 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D8CA422FC0, 16 bytes long.
 Data: <(9B&#202;&#216;           > 28 39 42 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D8CA422DE0, 16 bytes long.
 Data: < 9B&#202;&#216;           > 00 39 42 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D8CA422930, 16 bytes long.
 Data: <&#216;8B&#202;&#216;           > D8 38 42 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D8CA422ED0, 16 bytes long.
 Data: <&#176;8B&#202;&#216;           > B0 38 42 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D8CA422D90, 16 bytes long.
 Data: <p&#182;A&#202;&#216;           > 70 B6 41 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D8CA41B670, 40 bytes long.
 Data: < -B&#202;&#216;     &#250;&#203;&#216;   > 90 2D 42 CA D8 01 00 00 80 0D FA CB D8 01 00 00 
{259} normal block at 0x000001D8CA422C00, 16 bytes long.
 Data: < 8B&#202;&#216;           > 90 38 42 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D8CA4228E0, 16 bytes long.
 Data: <h8B&#202;&#216;           > 68 38 42 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D8CA41D330, 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 0x000001D8CA422AC0, 16 bytes long.
 Data: <@8B&#202;&#216;           > 40 38 42 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D8CA423840, 992 bytes long.
 Data: <&#192;*B&#202;&#216;   0&#211;A&#202;&#216;   > C0 2A 42 CA D8 01 00 00 30 D3 41 CA D8 01 00 00 
{91} normal block at 0x000001D8CA41DAB0, 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 0x000001D8CA4173F0, 16 bytes long.
 Data: < &#182;A&#202;&#216;           > 00 B6 41 CA D8 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001D8CA41B600, 40 bytes long.
 Data: <&#240;sA&#202;&#216;   &#176;&#218;A&#202;&#216;   > F0 73 41 CA D8 01 00 00 B0 DA 41 CA D8 01 00 00 
{68} normal block at 0x000001D8CA4170D0, 16 bytes long.
 Data: < &#234;&#135;&#147;&#246;           > 80 EA 87 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D8CA4173A0, 16 bytes long.
 Data: <@&#233;&#135;&#147;&#246;           > 40 E9 87 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D8CA417300, 16 bytes long.
 Data: <&#248;W&#132;&#147;&#246;           > F8 57 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D8CA417210, 16 bytes long.
 Data: <&#216;W&#132;&#147;&#246;           > D8 57 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D8CA4171C0, 16 bytes long.
 Data: <P &#132;&#147;&#246;           > 50 04 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D8CA416F90, 16 bytes long.
 Data: <0 &#132;&#147;&#246;           > 30 04 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D8CA4175D0, 16 bytes long.
 Data: <&#224; &#132;&#147;&#246;           > E0 02 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D8CA416C70, 16 bytes long.
 Data: <  &#132;&#147;&#246;           > 10 04 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D8CA416FE0, 16 bytes long.
 Data: <p &#132;&#147;&#246;           > 70 04 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D8CA417530, 16 bytes long.
 Data: < &#192;&#130;&#147;&#246;           > 18 C0 82 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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