Task 38585072

Name PFKFB3_A18_A36_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND9446_0
Workunit 31548513
Created 18 Dec 2025, 18:21:17 UTC
Sent 18 Dec 2025, 18:21:20 UTC
Report deadline 23 Dec 2025, 18:21:20 UTC
Received 19 Dec 2025, 0:17:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626232
Run time 5 hours 56 min 26 sec
CPU time 6 hours 0 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,797.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.74 MB
Peak swap size 6.99 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:24:27 (60244): wrapper (7.9.26016): starting
13:24:27 (60244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A36_0.pdb
QB_A18_A36_0.xml
QB_A18_A36_equil.pdb
QB_A18_A36.inpcrd
QB_A18_A36_input.yaml
QB_A18_A36_mdlambda.pdb
QB_A18_A36_min.pdb
QB_A18_A36_npt.pdb
QB_A18_A36.pdb
QB_A18_A36.prmtop
QB_A18_A36_sys.xml
QB_A18_A36_therm.pdb
run.bat
run.sh
13:24:29 (60244): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:24:29 (60244): 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
19:16:42 (60244): C:/Windows/system32/cmd.exe exited; CPU time 21647.765625
19:16:42 (60244): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 247297571 bytes.
Dumping objects ->
{3835314} normal block at 0x0000021D2B6766A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x0000021D2B676400, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835292} normal block at 0x0000021D2B6769B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835281} normal block at 0x0000021D2B6764E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x0000021D2B676A20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835239} normal block at 0x0000021D2B61AD50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000021D29A75740, 255 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) : {3835225} normal block at 0x0000021D29A86E30, 8 bytes long.
 Data: <  &#166;)    > 00 00 A6 29 1D 02 00 00 
{3834582} normal block at 0x0000021D29A8FA10, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000021D29A86DE0, 8 bytes long.
 Data: <&#224;rg+    > E0 72 67 2B 1D 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000021D29A8FB50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021D29A7A370, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000021D29A90D20, 16 bytes long.
 Data: < 1&#169;)            > 98 31 A9 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021D29A91590, 16 bytes long.
 Data: <p1&#169;)            > 70 31 A9 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021D29A8CC20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000021D29A91900, 16 bytes long.
 Data: <H1&#169;)            > 48 31 A9 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021D29A91540, 16 bytes long.
 Data: < 1&#169;)            > 20 31 A9 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021D29A914A0, 16 bytes long.
 Data: <&#248;0&#169;)            > F8 30 A9 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021D29A91360, 16 bytes long.
 Data: <&#208;0&#169;)            > D0 30 A9 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021D29A8B3F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000021D29A913B0, 16 bytes long.
 Data: <X&#179;&#167;)            > 58 B3 A7 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021D29A8CAA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000021D29A90C80, 16 bytes long.
 Data: <0&#179;&#167;)            > 30 B3 A7 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021D29A91090, 16 bytes long.
 Data: < &#179;&#167;)            > 08 B3 A7 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021D29A911D0, 16 bytes long.
 Data: <&#224;&#178;&#167;)            > E0 B2 A7 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021D29A91310, 16 bytes long.
 Data: <&#184;&#178;&#167;)            > B8 B2 A7 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021D29A91450, 16 bytes long.
 Data: < &#178;&#167;)            > 90 B2 A7 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021D29A91130, 16 bytes long.
 Data: <h&#178;&#167;)            > 68 B2 A7 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021D29A8C020, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000021D29A91810, 16 bytes long.
 Data: <@&#178;&#167;)            > 40 B2 A7 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021D29A7B240, 320 bytes long.
 Data: <  &#169;)     &#192;&#168;)    > 10 18 A9 29 1D 02 00 00 20 C0 A8 29 1D 02 00 00 
{268} normal block at 0x0000021D29A91040, 16 bytes long.
 Data: <&#176;0&#169;)            > B0 30 A9 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021D29A91400, 16 bytes long.
 Data: < 0&#169;)            > 88 30 A9 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021D29A8C1A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000021D29A90B90, 16 bytes long.
 Data: <`0&#169;)            > 60 30 A9 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021D29A8CD40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000021D29A91950, 16 bytes long.
 Data: <&#168;/&#169;)            > A8 2F A9 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021D29A90C30, 16 bytes long.
 Data: < /&#169;)            > 80 2F A9 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021D29A90FF0, 16 bytes long.
 Data: <X/&#169;)            > 58 2F A9 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021D29A90B40, 16 bytes long.
 Data: <0/&#169;)            > 30 2F A9 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021D29A90AF0, 16 bytes long.
 Data: < /&#169;)            > 08 2F A9 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021D29A90AA0, 16 bytes long.
 Data: <&#224;.&#169;)            > E0 2E A9 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021D29A917C0, 16 bytes long.
 Data: < &#179;&#168;)            > 80 B3 A8 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021D29A8B380, 40 bytes long.
 Data: <&#192; &#169;)    P&#173;a+    > C0 17 A9 29 1D 02 00 00 50 AD 61 2B 1D 02 00 00 
{254} normal block at 0x0000021D29A912C0, 16 bytes long.
 Data: <&#192;.&#169;)            > C0 2E A9 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000021D29A90CD0, 16 bytes long.
 Data: < .&#169;)            > 98 2E A9 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000021D29A8CBC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000021D29A91630, 16 bytes long.
 Data: <p.&#169;)            > 70 2E A9 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000021D29A92E70, 992 bytes long.
 Data: <0 &#169;)    &#192;&#203;&#168;)    > 30 16 A9 29 1D 02 00 00 C0 CB A8 29 1D 02 00 00 
{86} normal block at 0x0000021D29A8C260, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000021D29A867A0, 16 bytes long.
 Data: <p&#176;&#168;)            > 70 B0 A8 29 1D 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000021D29A8B070, 40 bytes long.
 Data: <&#160;g&#168;)    `&#194;&#168;)    > A0 67 A8 29 1D 02 00 00 60 C2 A8 29 1D 02 00 00 
{63} normal block at 0x0000021D29A86A70, 16 bytes long.
 Data: < &#234;&#162;&#242;&#246;           > 80 EA A2 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021D29A86660, 16 bytes long.
 Data: <@&#233;&#162;&#242;&#246;           > 40 E9 A2 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021D29A86CA0, 16 bytes long.
 Data: <&#248;W&#159;&#242;&#246;           > F8 57 9F F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021D29A86430, 16 bytes long.
 Data: <&#216;W&#159;&#242;&#246;           > D8 57 9F F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021D29A86610, 16 bytes long.
 Data: <P &#159;&#242;&#246;           > 50 04 9F F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021D29A860C0, 16 bytes long.
 Data: <0 &#159;&#242;&#246;           > 30 04 9F F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021D29A86A20, 16 bytes long.
 Data: <&#224; &#159;&#242;&#246;           > E0 02 9F F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021D29A865C0, 16 bytes long.
 Data: <  &#159;&#242;&#246;           > 10 04 9F F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000021D29A866B0, 16 bytes long.
 Data: <p &#159;&#242;&#246;           > 70 04 9F F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000021D29A86930, 16 bytes long.
 Data: < &#192; &#242;&#246;           > 18 C0 9D F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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