Task 38583170

Name PFKFB3_A26_A11_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND9081_0
Workunit 31547349
Created 13 Dec 2025, 21:26:44 UTC
Sent 13 Dec 2025, 21:26:51 UTC
Report deadline 18 Dec 2025, 21:26:51 UTC
Received 14 Dec 2025, 14:02:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616674
Run time 16 hours 28 min 27 sec
CPU time 16 hours 28 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 3,826.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 752.78 MB
Peak swap size 5.32 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:37:14 (390048): wrapper (7.9.26016): starting
22:37:14 (390048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A11_0.pdb
QB_A26_A11_0.xml
QB_A26_A11_equil.pdb
QB_A26_A11.inpcrd
QB_A26_A11_input.yaml
QB_A26_A11_mdlambda.pdb
QB_A26_A11_min.pdb
QB_A26_A11_npt.pdb
QB_A26_A11.pdb
QB_A26_A11.prmtop
QB_A26_A11_sys.xml
QB_A26_A11_therm.pdb
run.bat
run.sh
22:37:42 (390048): Library/usr/bin/tar.exe exited; CPU time 0.156250
22:37:42 (390048): 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
15:00:03 (390048): C:/Windows/system32/cmd.exe exited; CPU time 59307.515625
15:00:03 (390048): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 937050379 bytes.
Dumping objects ->
{3835223} normal block at 0x000002644A393A40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000002644A392FC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000002644A392F50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835190} normal block at 0x000002644A393650, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x00000264485E49F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835148} normal block at 0x000002644A30ABF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835135} normal block at 0x00000264485DD480, 8 bytes long.
 Data: <   Jd   > 00 00 0B 4A 64 02 00 00 
{3833961} normal block at 0x00000264485DD160, 8 bytes long.
 Data: < &#214;\Hd   > 20 D6 5C 48 64 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000264485D08D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000264485D1E60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000264485E5D00, 16 bytes long.
 Data: <(g^Hd           > 28 67 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000264485E60C0, 16 bytes long.
 Data: < g^Hd           > 00 67 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000264485E0A90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000264485E56C0, 16 bytes long.
 Data: <&#216;f^Hd           > D8 66 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000264485E6110, 16 bytes long.
 Data: <&#176;f^Hd           > B0 66 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000264485E5440, 16 bytes long.
 Data: < f^Hd           > 88 66 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000264485E55D0, 16 bytes long.
 Data: <`f^Hd           > 60 66 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000264485E4D70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000264485E6390, 16 bytes long.
 Data: <&#248; ^Hd           > F8 07 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000264485E0A30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000264485E59E0, 16 bytes long.
 Data: <&#208; ^Hd           > D0 07 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000264485E57B0, 16 bytes long.
 Data: <&#168; ^Hd           > A8 07 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000264485E62A0, 16 bytes long.
 Data: <  ^Hd           > 80 07 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000264485E5670, 16 bytes long.
 Data: <X ^Hd           > 58 07 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000264485E62F0, 16 bytes long.
 Data: <0 ^Hd           > 30 07 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000264485E5E90, 16 bytes long.
 Data: <  ^Hd           > 08 07 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000264485E09D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000264485E6070, 16 bytes long.
 Data: <&#224; ^Hd           > E0 06 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000264485E06E0, 320 bytes long.
 Data: <p`^Hd   &#208;	^Hd   > 70 60 5E 48 64 02 00 00 D0 09 5E 48 64 02 00 00 
{276} normal block at 0x00000264485E5AD0, 16 bytes long.
 Data: <@f^Hd           > 40 66 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000264485E6250, 16 bytes long.
 Data: < f^Hd           > 18 66 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000264485E0C70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000264485E6020, 16 bytes long.
 Data: <&#240;e^Hd           > F0 65 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000264485E1450, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000264485E61B0, 16 bytes long.
 Data: <8e^Hd           > 38 65 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000264485E5B20, 16 bytes long.
 Data: < e^Hd           > 10 65 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000264485E5B70, 16 bytes long.
 Data: <&#232;d^Hd           > E8 64 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000264485E6340, 16 bytes long.
 Data: <&#192;d^Hd           > C0 64 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000264485E5990, 16 bytes long.
 Data: < d^Hd           > 98 64 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000264485E5FD0, 16 bytes long.
 Data: <pd^Hd           > 70 64 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000264485E5CB0, 16 bytes long.
 Data: <&#224;M^Hd           > E0 4D 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000264485E4DE0, 40 bytes long.
 Data: <&#176;\^Hd   &#240;&#171;0Jd   > B0 5C 5E 48 64 02 00 00 F0 AB 30 4A 64 02 00 00 
{262} normal block at 0x00000264485E6160, 16 bytes long.
 Data: <Pd^Hd           > 50 64 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000264485E5580, 16 bytes long.
 Data: <(d^Hd           > 28 64 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000264485E1570, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000264485E6200, 16 bytes long.
 Data: < d^Hd           > 00 64 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000264485E6400, 992 bytes long.
 Data: < b^Hd   p ^Hd   > 00 62 5E 48 64 02 00 00 70 15 5E 48 64 02 00 00 
{94} normal block at 0x00000264485E1390, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000264485DD340, 16 bytes long.
 Data: <PN^Hd           > 50 4E 5E 48 64 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000264485E4E50, 40 bytes long.
 Data: <@&#211;]Hd     ^Hd   > 40 D3 5D 48 64 02 00 00 90 13 5E 48 64 02 00 00 
{71} normal block at 0x00000264485DDA70, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 05 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000264485DCF80, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 05 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000264485DDCF0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 02 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000264485DD2F0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 02 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000264485DD110, 16 bytes long.
 Data: <P   &#246;           > 50 04 02 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000264485DD7A0, 16 bytes long.
 Data: <0   &#246;           > 30 04 02 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000264485DD0C0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 02 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000264485DD2A0, 16 bytes long.
 Data: <    &#246;           > 10 04 02 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000264485DDE80, 16 bytes long.
 Data: <p   &#246;           > 70 04 02 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000264485DD1B0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 00 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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