Task 38583460

Name PFKFB3_A12_A14_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND2222_0
Workunit 31547592
Created 14 Dec 2025, 5:53:03 UTC
Sent 14 Dec 2025, 5:53:06 UTC
Report deadline 19 Dec 2025, 5:53:06 UTC
Received 14 Dec 2025, 11:07:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643181
Run time 5 hours 12 min 4 sec
CPU time 5 hours 12 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 34,104.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 709.50 MB
Peak swap size 10.11 GB
Peak disk usage 3.67 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
06:54:43 (24360): wrapper (7.9.26016): starting
06:54:43 (24360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A14_0.pdb
QB_A12_A14_0.xml
QB_A12_A14_equil.pdb
QB_A12_A14.inpcrd
QB_A12_A14_input.yaml
QB_A12_A14_mdlambda.pdb
QB_A12_A14_min.pdb
QB_A12_A14_npt.pdb
QB_A12_A14.pdb
QB_A12_A14.prmtop
QB_A12_A14_sys.xml
QB_A12_A14_therm.pdb
run.bat
run.sh
06:54:45 (24360): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:54:45 (24360): 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 'X:\BOINC_DATA\02_9122\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 'X:\BOINC_DATA\02_9122\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
12:02:20 (24360): C:/Windows/system32/cmd.exe exited; CPU time 18724.734375
12:02:20 (24360): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 322286371 bytes.
Dumping objects ->
{3835652} normal block at 0x00000203618B6FC0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835641} normal block at 0x00000203618B7340, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835630} normal block at 0x00000203618B7260, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835619} normal block at 0x00000203618B7490, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835608} normal block at 0x00000203618B7650, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835577} normal block at 0x000002036368C910, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835566} normal block at 0x000002036369A7F0, 195 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) : {3835563} normal block at 0x00000203618AB940, 8 bytes long.
 Data: <  &#134;a    > 00 00 86 61 03 02 00 00 
{3834737} normal block at 0x0000020363699EF0, 195 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 0x00000203618AC070, 8 bytes long.
 Data: <p&#223;&#137;a    > 70 DF 89 61 03 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000203618A1E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000203618A2A60, 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 0x00000203618B67C0, 16 bytes long.
 Data: <8z&#139;a            > 38 7A 8B 61 03 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000203618B6770, 16 bytes long.
 Data: < z&#139;a            > 10 7A 8B 61 03 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000203618B0060, 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 0x00000203618B6680, 16 bytes long.
 Data: <&#232;y&#139;a            > E8 79 8B 61 03 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000203618B6540, 16 bytes long.
 Data: <&#192;y&#139;a            > C0 79 8B 61 03 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000203618B64A0, 16 bytes long.
 Data: < y&#139;a            > 98 79 8B 61 03 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000203618B6A40, 16 bytes long.
 Data: <py&#139;a            > 70 79 8B 61 03 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000203618B70A0, 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 0x00000203618B64F0, 16 bytes long.
 Data: < &#246;&#137;a            > 88 F6 89 61 03 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000203618B0900, 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 0x00000203618B6450, 16 bytes long.
 Data: <`&#246;&#137;a            > 60 F6 89 61 03 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000203618B5EB0, 16 bytes long.
 Data: <8&#246;&#137;a            > 38 F6 89 61 03 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000203618B65E0, 16 bytes long.
 Data: < &#246;&#137;a            > 10 F6 89 61 03 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000203618B6400, 16 bytes long.
 Data: <&#232;&#245;&#137;a            > E8 F5 89 61 03 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000203618B62C0, 16 bytes long.
 Data: <&#192;&#245;&#137;a            > C0 F5 89 61 03 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000203618B5F50, 16 bytes long.
 Data: < &#245;&#137;a            > 98 F5 89 61 03 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000203618B0B40, 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 0x00000203618B63B0, 16 bytes long.
 Data: <p&#245;&#137;a            > 70 F5 89 61 03 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002036189F570, 320 bytes long.
 Data: <&#176;c&#139;a    @ &#139;a    > B0 63 8B 61 03 02 00 00 40 0B 8B 61 03 02 00 00 
{275} normal block at 0x00000203618B5D70, 16 bytes long.
 Data: <Py&#139;a            > 50 79 8B 61 03 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000203618B6720, 16 bytes long.
 Data: <(y&#139;a            > 28 79 8B 61 03 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000203618B0360, 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 0x00000203618B69F0, 16 bytes long.
 Data: < y&#139;a            > 00 79 8B 61 03 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000203618B0420, 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 0x00000203618B6900, 16 bytes long.
 Data: <Hx&#139;a            > 48 78 8B 61 03 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000203618B6130, 16 bytes long.
 Data: < x&#139;a            > 20 78 8B 61 03 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000203618B6180, 16 bytes long.
 Data: <&#248;w&#139;a            > F8 77 8B 61 03 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000203618B6220, 16 bytes long.
 Data: <&#208;w&#139;a            > D0 77 8B 61 03 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000203618B5C30, 16 bytes long.
 Data: <&#168;w&#139;a            > A8 77 8B 61 03 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000203618B6A90, 16 bytes long.
 Data: < w&#139;a            > 80 77 8B 61 03 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000203618B6090, 16 bytes long.
 Data: < t&#139;a            > 20 74 8B 61 03 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000203618B7420, 40 bytes long.
 Data: < `&#139;a     &#201;hc    > 90 60 8B 61 03 02 00 00 10 C9 68 63 03 02 00 00 
{261} normal block at 0x00000203618B6360, 16 bytes long.
 Data: <`w&#139;a            > 60 77 8B 61 03 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000203618B5E60, 16 bytes long.
 Data: <8w&#139;a            > 38 77 8B 61 03 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000203618B0AE0, 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 0x00000203618B6270, 16 bytes long.
 Data: < w&#139;a            > 10 77 8B 61 03 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000203618B7710, 992 bytes long.
 Data: <pb&#139;a    &#224; &#139;a    > 70 62 8B 61 03 02 00 00 E0 0A 8B 61 03 02 00 00 
{93} normal block at 0x00000203618B0A80, 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 0x00000203618AB710, 16 bytes long.
 Data: < $&#139;a            > 00 24 8B 61 03 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000203618B2400, 40 bytes long.
 Data: < &#183;&#138;a      &#139;a    > 10 B7 8A 61 03 02 00 00 80 0A 8B 61 03 02 00 00 
{70} normal block at 0x00000203618AB8A0, 16 bytes long.
 Data: < &#234; &#202;&#247;           > 80 EA 81 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000203618AB850, 16 bytes long.
 Data: <@&#233; &#202;&#247;           > 40 E9 81 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000203618AB620, 16 bytes long.
 Data: <&#248;W~&#202;&#247;           > F8 57 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000203618AC020, 16 bytes long.
 Data: <&#216;W~&#202;&#247;           > D8 57 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000203618AB6C0, 16 bytes long.
 Data: <P ~&#202;&#247;           > 50 04 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000203618AB580, 16 bytes long.
 Data: <0 ~&#202;&#247;           > 30 04 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000203618ABB20, 16 bytes long.
 Data: <&#224; ~&#202;&#247;           > E0 02 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000203618AB530, 16 bytes long.
 Data: <  ~&#202;&#247;           > 10 04 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000203618ABE90, 16 bytes long.
 Data: <p ~&#202;&#247;           > 70 04 7E CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000203618ABE40, 16 bytes long.
 Data: < &#192;|&#202;&#247;           > 18 C0 7C CA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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