Task 38584456

Name PFKFB3_A12_A10_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND5430_0
Workunit 31548017
Created 17 Dec 2025, 16:43:17 UTC
Sent 17 Dec 2025, 16:43:21 UTC
Report deadline 22 Dec 2025, 16:43:21 UTC
Received 18 Dec 2025, 5:14:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641718
Run time 12 hours 24 min 57 sec
CPU time 11 hours 58 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,256.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.22 MB
Peak swap size 2.42 GB
Peak disk usage 4.23 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:47:29 (4220): wrapper (7.9.26016): starting
09:47:29 (4220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A10_0.pdb
QB_A12_A10_0.xml
QB_A12_A10_equil.pdb
QB_A12_A10.inpcrd
QB_A12_A10_input.yaml
QB_A12_A10_mdlambda.pdb
QB_A12_A10_min.pdb
QB_A12_A10_npt.pdb
QB_A12_A10.pdb
QB_A12_A10.prmtop
QB_A12_A10_sys.xml
QB_A12_A10_therm.pdb
run.bat
run.sh
09:47:33 (4220): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:47:33 (4220): 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\3\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\3\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
22:10:31 (4220): C:/Windows/system32/cmd.exe exited; CPU time 43090.875000
22:10:31 (4220): 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: 478625071 bytes.
Dumping objects ->
{3835452} normal block at 0x000001AD6ED3A140, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x000001AD6ED3A350, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835430} normal block at 0x000001AD6ED39B10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835419} normal block at 0x000001AD6ED399B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x000001AD6ED39D20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835377} normal block at 0x000001AD70BBD170, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835366} normal block at 0x000001AD6ED270A0, 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) : {3835362} normal block at 0x000001AD6ED31340, 8 bytes long.
 Data: <  &#238;n&#173;   > 00 00 EE 6E AD 01 00 00 
{3834647} normal block at 0x000001AD6ED23660, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001AD6ED31140, 8 bytes long.
 Data: <  &#171;p&#173;   > 80 08 AB 70 AD 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001AD6ED29D20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AD6ED13270, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001AD6ED3CCF0, 16 bytes long.
 Data: <&#232;&#155;&#210;n&#173;           > E8 9B D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AD6ED3CC60, 16 bytes long.
 Data: <&#192;&#155;&#210;n&#173;           > C0 9B D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AD6ED22D30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001AD6ED3C7E0, 16 bytes long.
 Data: < &#155;&#210;n&#173;           > 98 9B D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AD6ED3CE10, 16 bytes long.
 Data: <p&#155;&#210;n&#173;           > 70 9B D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AD6ED3E640, 16 bytes long.
 Data: <H&#155;&#210;n&#173;           > 48 9B D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AD6ED3D3B0, 16 bytes long.
 Data: < &#155;&#210;n&#173;           > 20 9B D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AD6ED39640, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001AD6ED3D290, 16 bytes long.
 Data: < &#203;&#210;n&#173;           > 18 CB D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AD6ED221F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001AD6ED3E520, 16 bytes long.
 Data: <&#240;&#202;&#210;n&#173;           > F0 CA D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AD6ED3C750, 16 bytes long.
 Data: <&#200;&#202;&#210;n&#173;           > C8 CA D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AD6ED3D170, 16 bytes long.
 Data: <&#160;&#202;&#210;n&#173;           > A0 CA D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AD6ED3E5B0, 16 bytes long.
 Data: <x&#202;&#210;n&#173;           > 78 CA D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AD6ED3D0E0, 16 bytes long.
 Data: <P&#202;&#210;n&#173;           > 50 CA D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AD6ED3D320, 16 bytes long.
 Data: <(&#202;&#210;n&#173;           > 28 CA D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AD6ED22FB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001AD6ED3CBD0, 16 bytes long.
 Data: < &#202;&#210;n&#173;           > 00 CA D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AD6ED2CA00, 320 bytes long.
 Data: <&#208;&#203;&#211;n&#173;   &#176;/&#210;n&#173;   > D0 CB D3 6E AD 01 00 00 B0 2F D2 6E AD 01 00 00 
{269} normal block at 0x000001AD6ED3DE60, 16 bytes long.
 Data: < &#155;&#210;n&#173;           > 00 9B D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AD6ED3D4D0, 16 bytes long.
 Data: <&#216;&#154;&#210;n&#173;           > D8 9A D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AD6ED226F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001AD6ED3DC20, 16 bytes long.
 Data: <&#176;&#154;&#210;n&#173;           > B0 9A D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AD6ED22650, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001AD6ED3C990, 16 bytes long.
 Data: <&#248; &#210;n&#173;           > F8 99 D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AD6ED3E490, 16 bytes long.
 Data: <&#208; &#210;n&#173;           > D0 99 D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AD6ED3D440, 16 bytes long.
 Data: <&#168; &#210;n&#173;           > A8 99 D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AD6ED3D5F0, 16 bytes long.
 Data: <  &#210;n&#173;           > 80 99 D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AD6ED3E400, 16 bytes long.
 Data: <X &#210;n&#173;           > 58 99 D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AD6ED3E370, 16 bytes long.
 Data: <0 &#210;n&#173;           > 30 99 D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AD6ED3E130, 16 bytes long.
 Data: <p$&#210;n&#173;           > 70 24 D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AD6ED22470, 40 bytes long.
 Data: <0&#225;&#211;n&#173;   p&#209;&#187;p&#173;   > 30 E1 D3 6E AD 01 00 00 70 D1 BB 70 AD 01 00 00 
{255} normal block at 0x000001AD6ED3DF80, 16 bytes long.
 Data: <  &#210;n&#173;           > 10 99 D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AD6ED3D830, 16 bytes long.
 Data: <&#232; &#210;n&#173;           > E8 98 D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001AD6ED223D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001AD6ED3DEF0, 16 bytes long.
 Data: <&#192; &#210;n&#173;           > C0 98 D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001AD6ED298C0, 992 bytes long.
 Data: <&#240;&#222;&#211;n&#173;   &#208;#&#210;n&#173;   > F0 DE D3 6E AD 01 00 00 D0 23 D2 6E AD 01 00 00 
{87} normal block at 0x000001AD6ED22E70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001AD6ED25930, 16 bytes long.
 Data: < /&#210;n&#173;           > 10 2F D2 6E AD 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001AD6ED22F10, 40 bytes long.
 Data: <0Y&#210;n&#173;   p.&#210;n&#173;   > 30 59 D2 6E AD 01 00 00 70 2E D2 6E AD 01 00 00 
{64} normal block at 0x000001AD6ED25A50, 16 bytes long.
 Data: < &#234;` &#246;           > 80 EA 60 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AD6ED26350, 16 bytes long.
 Data: <@&#233;` &#246;           > 40 E9 60 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AD6ED261A0, 16 bytes long.
 Data: <&#248;W] &#246;           > F8 57 5D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AD6ED26110, 16 bytes long.
 Data: <&#216;W] &#246;           > D8 57 5D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AD6ED258A0, 16 bytes long.
 Data: <P ] &#246;           > 50 04 5D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AD6ED25FF0, 16 bytes long.
 Data: <0 ] &#246;           > 30 04 5D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AD6ED262C0, 16 bytes long.
 Data: <&#224; ] &#246;           > E0 02 5D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AD6ED25DB0, 16 bytes long.
 Data: <  ] &#246;           > 10 04 5D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AD6ED25C00, 16 bytes long.
 Data: <p ] &#246;           > 70 04 5D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001AD6ED25ED0, 16 bytes long.
 Data: < &#192;[ &#246;           > 18 C0 5B 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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