Task 38582658

Name PFKFB3_A18_A36_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND0833_0
Workunit 31546937
Created 13 Dec 2025, 9:07:07 UTC
Sent 13 Dec 2025, 9:07:12 UTC
Report deadline 18 Dec 2025, 9:07:12 UTC
Received 14 Dec 2025, 0:01:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 545155
Run time 7 hours 48 min 41 sec
CPU time 7 hours 47 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,316.12 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.29 MB
Peak swap size 3.88 GB
Peak disk usage 5.10 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
06:52:37 (175172): wrapper (7.9.26016): starting
06:52:37 (175172): 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
06:52:56 (175172): Library/usr/bin/tar.exe exited; CPU time 0.156250
06:52:56 (175172): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835267} normal block at 0x000001EDEF8A7180, 8 bytes long.
 Data: <  *     > 00 00 2A F1 ED 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833974} normal block at 0x000001EDF1574080, 1080 bytes long.
 Data: <        x       > E4 E0 02 00 CD CD CD CD 78 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001EDEF8B0FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:19:48 (4104): wrapper (7.9.26016): starting
15:19:48 (4104): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
15:33:24 (4104): C:/Windows/system32/cmd.exe exited; CPU time 581.000000
15:33:24 (4104): 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: 9884908 bytes.
Dumping objects ->
{3850038} normal block at 0x00000214B357A460, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850027} normal block at 0x00000214B357A4D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850016} normal block at 0x00000214B3579EB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850005} normal block at 0x00000214B3579900, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849994} normal block at 0x00000214B35796D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849963} normal block at 0x00000214B357A9F0, 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) : {3849950} normal block at 0x00000214B3546FA0, 8 bytes long.
 Data: <  &#237;&#180;    > 00 00 ED B4 14 02 00 00 
{3848658} normal block at 0x00000214B3547D60, 8 bytes long.
 Data: <P&#235;&#236;&#180;    > 50 EB EC B4 14 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x00000214B3552B20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000214B3553A60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x00000214B3554100, 16 bytes long.
 Data: < dU&#179;            > 88 64 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000214B3554060, 16 bytes long.
 Data: <`dU&#179;            > 60 64 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000214B354C960, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x00000214B3553B60, 16 bytes long.
 Data: <8dU&#179;            > 38 64 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000214B35541A0, 16 bytes long.
 Data: < dU&#179;            > 10 64 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000214B3554560, 16 bytes long.
 Data: <&#232;cU&#179;            > E8 63 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000214B3553DE0, 16 bytes long.
 Data: <&#192;cU&#179;            > C0 63 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000214B354E360, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x00000214B3554A60, 16 bytes long.
 Data: <&#248;9U&#179;            > F8 39 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000214B354BD00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x00000214B3553E30, 16 bytes long.
 Data: <&#208;9U&#179;            > D0 39 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000214B3553D40, 16 bytes long.
 Data: <&#168;9U&#179;            > A8 39 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000214B3554150, 16 bytes long.
 Data: < 9U&#179;            > 80 39 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000214B35543D0, 16 bytes long.
 Data: <X9U&#179;            > 58 39 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000214B3554380, 16 bytes long.
 Data: <09U&#179;            > 30 39 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000214B3553D90, 16 bytes long.
 Data: < 9U&#179;            > 08 39 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000214B354C000, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x00000214B3554920, 16 bytes long.
 Data: <&#224;8U&#179;            > E0 38 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000214B35538E0, 320 bytes long.
 Data: < IU&#179;     &#192;T&#179;    > 20 49 55 B3 14 02 00 00 00 C0 54 B3 14 02 00 00 
{283} normal block at 0x00000214B3554330, 16 bytes long.
 Data: <&#160;cU&#179;            > A0 63 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000214B3554420, 16 bytes long.
 Data: <xcU&#179;            > 78 63 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000214B354CA20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x00000214B35548D0, 16 bytes long.
 Data: <PcU&#179;            > 50 63 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000214B354C4E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x00000214B3553FC0, 16 bytes long.
 Data: < bU&#179;            > 98 62 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000214B35540B0, 16 bytes long.
 Data: <pbU&#179;            > 70 62 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000214B3554240, 16 bytes long.
 Data: <HbU&#179;            > 48 62 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000214B3553CF0, 16 bytes long.
 Data: < bU&#179;            > 20 62 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000214B3553CA0, 16 bytes long.
 Data: <&#248;aU&#179;            > F8 61 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000214B3553C00, 16 bytes long.
 Data: <&#208;aU&#179;            > D0 61 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000214B35549C0, 16 bytes long.
 Data: <&#240;&#226;T&#179;            > F0 E2 54 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000214B354E2F0, 40 bytes long.
 Data: <&#192;IU&#179;    &#240;&#169;W&#179;    > C0 49 55 B3 14 02 00 00 F0 A9 57 B3 14 02 00 00 
{269} normal block at 0x00000214B3553BB0, 16 bytes long.
 Data: <&#176;aU&#179;            > B0 61 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000214B3554880, 16 bytes long.
 Data: < aU&#179;            > 88 61 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000214B354C840, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x00000214B3553F70, 16 bytes long.
 Data: <`aU&#179;            > 60 61 55 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000214B3556160, 992 bytes long.
 Data: <p?U&#179;    @&#200;T&#179;    > 70 3F 55 B3 14 02 00 00 40 C8 54 B3 14 02 00 00 
{101} normal block at 0x00000214B354C540, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x00000214B3547770, 16 bytes long.
 Data: <P&#231;T&#179;            > 50 E7 54 B3 14 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x00000214B354E750, 40 bytes long.
 Data: <pwT&#179;    @&#197;T&#179;    > 70 77 54 B3 14 02 00 00 40 C5 54 B3 14 02 00 00 
{78} normal block at 0x00000214B3547C70, 16 bytes long.
 Data: < &#234;8&#196;&#246;           > 80 EA 38 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000214B3547680, 16 bytes long.
 Data: <@&#233;8&#196;&#246;           > 40 E9 38 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000214B3547AE0, 16 bytes long.
 Data: <&#248;W5&#196;&#246;           > F8 57 35 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000214B35474F0, 16 bytes long.
 Data: <&#216;W5&#196;&#246;           > D8 57 35 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000214B3547040, 16 bytes long.
 Data: <P 5&#196;&#246;           > 50 04 35 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000214B35479A0, 16 bytes long.
 Data: <0 5&#196;&#246;           > 30 04 35 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000214B3547E00, 16 bytes long.
 Data: <&#224; 5&#196;&#246;           > E0 02 35 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000214B3547950, 16 bytes long.
 Data: <  5&#196;&#246;           > 10 04 35 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000214B3546FF0, 16 bytes long.
 Data: <p 5&#196;&#246;           > 70 04 35 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000214B35476D0, 16 bytes long.
 Data: < &#192;3&#196;&#246;           > 18 C0 33 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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