Task 38583238

Name PFKFB3_A27_A25_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND2759_0
Workunit 31547402
Created 13 Dec 2025, 23:16:21 UTC
Sent 13 Dec 2025, 23:16:23 UTC
Report deadline 18 Dec 2025, 23:16:23 UTC
Received 14 Dec 2025, 6:44:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 7 hours 11 min 38 sec
CPU time 6 hours 45 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 793.79 MB
Peak swap size 13.29 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:31:56 (21808): wrapper (7.9.26016): starting
15:31:56 (21808): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_0.pdb
QB_A27_A25_0.xml
QB_A27_A25_equil.pdb
QB_A27_A25.inpcrd
QB_A27_A25_input.yaml
QB_A27_A25_mdlambda.pdb
QB_A27_A25_min.pdb
QB_A27_A25_npt.pdb
QB_A27_A25.pdb
QB_A27_A25.prmtop
QB_A27_A25_sys.xml
QB_A27_A25_therm.pdb
run.bat
run.sh
15:31:58 (21808): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:31:58 (21808): 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
22:42:34 (21808): C:/Windows/system32/cmd.exe exited; CPU time 24313.562500
22:42:34 (21808): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 415551875 bytes.
Dumping objects ->
{3835310} normal block at 0x00000201014AD450, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x00000201014AD760, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x00000201014AD530, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x000002017F5650F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000002017F565390, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x00000201014F7AB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000002010150EFA0, 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) : {3835221} normal block at 0x000002017F55DC60, 8 bytes long.
 Data: <  &#174;     > 00 00 AE 7F 01 02 00 00 
{3834573} normal block at 0x000002010150EAD0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002017F55D3A0, 8 bytes long.
 Data: < &#215;T     > 90 D7 54 7F 01 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002017F550F40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002017F551E20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002017F565C30, 16 bytes long.
 Data: <&#248;kV             > F8 6B 56 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002017F566450, 16 bytes long.
 Data: <&#208;kV             > D0 6B 56 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002017F560F00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002017F566360, 16 bytes long.
 Data: <&#168;kV             > A8 6B 56 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002017F566400, 16 bytes long.
 Data: < kV             > 80 6B 56 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002017F566180, 16 bytes long.
 Data: <XkV             > 58 6B 56 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002017F565F50, 16 bytes long.
 Data: <0kV             > 30 6B 56 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002017F564D00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002017F566130, 16 bytes long.
 Data: <&#232;&#242;T             > E8 F2 54 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002017F560EA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002017F566860, 16 bytes long.
 Data: <&#192;&#242;T             > C0 F2 54 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002017F5665E0, 16 bytes long.
 Data: < &#242;T             > 98 F2 54 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002017F565CD0, 16 bytes long.
 Data: <p&#242;T             > 70 F2 54 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002017F566810, 16 bytes long.
 Data: <H&#242;T             > 48 F2 54 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002017F566590, 16 bytes long.
 Data: < &#242;T             > 20 F2 54 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002017F565C80, 16 bytes long.
 Data: <&#248;&#241;T             > F8 F1 54 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002017F5611A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002017F566310, 16 bytes long.
 Data: <&#208;&#241;T             > D0 F1 54 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002017F54F1D0, 320 bytes long.
 Data: < cV     &#160; V     > 10 63 56 7F 01 02 00 00 A0 11 56 7F 01 02 00 00 
{275} normal block at 0x000002017F565BE0, 16 bytes long.
 Data: < kV             > 10 6B 56 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002017F565DC0, 16 bytes long.
 Data: <&#232;jV             > E8 6A 56 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002017F561C80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002017F565910, 16 bytes long.
 Data: <&#192;jV             > C0 6A 56 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002017F560DE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002017F5662C0, 16 bytes long.
 Data: < jV             > 08 6A 56 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002017F565D70, 16 bytes long.
 Data: <&#224;iV             > E0 69 56 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002017F565D20, 16 bytes long.
 Data: <&#184;iV             > B8 69 56 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002017F566720, 16 bytes long.
 Data: < iV             > 90 69 56 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002017F565B40, 16 bytes long.
 Data: <hiV             > 68 69 56 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002017F566540, 16 bytes long.
 Data: <@iV             > 40 69 56 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002017F5663B0, 16 bytes long.
 Data: <`QV             > 60 51 56 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002017F565160, 40 bytes long.
 Data: <&#176;cV     &#176;zO     > B0 63 56 7F 01 02 00 00 B0 7A 4F 01 01 02 00 00 
{261} normal block at 0x000002017F565F00, 16 bytes long.
 Data: < iV             > 20 69 56 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002017F566090, 16 bytes long.
 Data: <&#248;hV             > F8 68 56 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002017F561200, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002017F566630, 16 bytes long.
 Data: <&#208;hV             > D0 68 56 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002017F5668D0, 992 bytes long.
 Data: <0fV       V     > 30 66 56 7F 01 02 00 00 00 12 56 7F 01 02 00 00 
{93} normal block at 0x000002017F561BC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002017F55DF30, 16 bytes long.
 Data: < TV             > 00 54 56 7F 01 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002017F565400, 40 bytes long.
 Data: <0&#223;U     &#192; V     > 30 DF 55 7F 01 02 00 00 C0 1B 56 7F 01 02 00 00 
{70} normal block at 0x000002017F55DBC0, 16 bytes long.
 Data: < &#234;&#216;&#194;&#246;           > 80 EA D8 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002017F55E020, 16 bytes long.
 Data: <@&#233;&#216;&#194;&#246;           > 40 E9 D8 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002017F55D8F0, 16 bytes long.
 Data: <&#248;W&#213;&#194;&#246;           > F8 57 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002017F55D490, 16 bytes long.
 Data: <&#216;W&#213;&#194;&#246;           > D8 57 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002017F55D5D0, 16 bytes long.
 Data: <P &#213;&#194;&#246;           > 50 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002017F55DAD0, 16 bytes long.
 Data: <0 &#213;&#194;&#246;           > 30 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002017F55E160, 16 bytes long.
 Data: <&#224; &#213;&#194;&#246;           > E0 02 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002017F55D760, 16 bytes long.
 Data: <  &#213;&#194;&#246;           > 10 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002017F55D440, 16 bytes long.
 Data: <p &#213;&#194;&#246;           > 70 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002017F55DA80, 16 bytes long.
 Data: < &#192;&#211;&#194;&#246;           > 18 C0 D3 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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