Task 38583084

Name PFKFB3_A12_A20_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND7172_1
Workunit 31547244
Created 13 Dec 2025, 18:55:04 UTC
Sent 13 Dec 2025, 18:55:05 UTC
Report deadline 18 Dec 2025, 18:55:05 UTC
Received 14 Dec 2025, 8:21:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631900
Run time 13 hours 15 min 33 sec
CPU time 12 hours 17 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,309.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.98 MB
Peak swap size 3.80 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:05:29 (8448): wrapper (7.9.26016): starting
20:05:29 (8448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A20_0.pdb
QB_A12_A20_0.xml
QB_A12_A20_equil.pdb
QB_A12_A20.inpcrd
QB_A12_A20_input.yaml
QB_A12_A20_mdlambda.pdb
QB_A12_A20_min.pdb
QB_A12_A20_npt.pdb
QB_A12_A20.pdb
QB_A12_A20.prmtop
QB_A12_A20_sys.xml
QB_A12_A20_therm.pdb
run.bat
run.sh
20:05:34 (8448): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:05:34 (8448): 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
09:19:16 (8448): C:/Windows/system32/cmd.exe exited; CPU time 44253.812500
09:19:16 (8448): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 562812157 bytes.
Dumping objects ->
{3835202} normal block at 0x000002903D4E8F60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x000002903D4E8860, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000002903B9461D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x000002903B9460F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x000002903B946080, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x000002903D4FBB80, 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) : {3835114} normal block at 0x000002903B93E230, 8 bytes long.
 Data: <   ;    > 00 00 8F 3B 90 02 00 00 
{3833957} normal block at 0x000002903B93E280, 8 bytes long.
 Data: <`&#212;&#146;;    > 60 D4 92 3B 90 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002903B930AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002903B9317A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002903B947260, 16 bytes long.
 Data: <&#248; &#148;;            > F8 10 94 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002903B946B80, 16 bytes long.
 Data: <&#208; &#148;;            > D0 10 94 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002903B942090, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002903B946A90, 16 bytes long.
 Data: <&#168; &#148;;            > A8 10 94 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002903B946A40, 16 bytes long.
 Data: <  &#148;;            > 80 10 94 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002903B9473F0, 16 bytes long.
 Data: <X &#148;;            > 58 10 94 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002903B9469A0, 16 bytes long.
 Data: <0 &#148;;            > 30 10 94 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002903B946390, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002903B946E00, 16 bytes long.
 Data: <&#168; &#147;;            > A8 04 93 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002903B941FD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002903B946F40, 16 bytes long.
 Data: <  &#147;;            > 80 04 93 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002903B947120, 16 bytes long.
 Data: <X &#147;;            > 58 04 93 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002903B946900, 16 bytes long.
 Data: <0 &#147;;            > 30 04 93 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002903B946720, 16 bytes long.
 Data: <  &#147;;            > 08 04 93 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002903B946C20, 16 bytes long.
 Data: <&#224; &#147;;            > E0 03 93 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002903B9466D0, 16 bytes long.
 Data: <&#184; &#147;;            > B8 03 93 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002903B941970, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002903B946DB0, 16 bytes long.
 Data: <  &#147;;            > 90 03 93 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002903B930390, 320 bytes long.
 Data: <&#176;m&#148;;    p &#148;;    > B0 6D 94 3B 90 02 00 00 70 19 94 3B 90 02 00 00 
{274} normal block at 0x000002903B9472B0, 16 bytes long.
 Data: <  &#148;;            > 10 10 94 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002903B946950, 16 bytes long.
 Data: <&#232; &#148;;            > E8 0F 94 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002903B941B50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002903B946FE0, 16 bytes long.
 Data: <&#192; &#148;;            > C0 0F 94 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002903B9415B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002903B947080, 16 bytes long.
 Data: <  &#148;;            > 08 0F 94 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002903B946D10, 16 bytes long.
 Data: <&#224; &#148;;            > E0 0E 94 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002903B946D60, 16 bytes long.
 Data: <&#184; &#148;;            > B8 0E 94 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002903B9468B0, 16 bytes long.
 Data: <  &#148;;            > 90 0E 94 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002903B9473A0, 16 bytes long.
 Data: <h &#148;;            > 68 0E 94 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002903B9469F0, 16 bytes long.
 Data: <@ &#148;;            > 40 0E 94 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002903B946770, 16 bytes long.
 Data: <&#224;d&#148;;            > E0 64 94 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002903B9464E0, 40 bytes long.
 Data: <pg&#148;;     &#187;O=    > 70 67 94 3B 90 02 00 00 80 BB 4F 3D 90 02 00 00 
{260} normal block at 0x000002903B946860, 16 bytes long.
 Data: <  &#148;;            > 20 0E 94 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002903B946BD0, 16 bytes long.
 Data: <&#248; &#148;;            > F8 0D 94 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002903B941610, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002903B946810, 16 bytes long.
 Data: <&#208; &#148;;            > D0 0D 94 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002903B940DD0, 992 bytes long.
 Data: < h&#148;;      &#148;;    > 10 68 94 3B 90 02 00 00 10 16 94 3B 90 02 00 00 
{92} normal block at 0x000002903B9414F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002903B93E4B0, 16 bytes long.
 Data: <&#192;&#207;&#146;;            > C0 CF 92 3B 90 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002903B92CFC0, 40 bytes long.
 Data: <&#176;&#228;&#147;;    &#240; &#148;;    > B0 E4 93 3B 90 02 00 00 F0 14 94 3B 90 02 00 00 
{69} normal block at 0x000002903B93EA00, 16 bytes long.
 Data: < &#234;&#170;x&#246;           > 80 EA AA 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002903B93E500, 16 bytes long.
 Data: <@&#233;&#170;x&#246;           > 40 E9 AA 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002903B93E730, 16 bytes long.
 Data: <&#248;W&#167;x&#246;           > F8 57 A7 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002903B93E8C0, 16 bytes long.
 Data: <&#216;W&#167;x&#246;           > D8 57 A7 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002903B93DE20, 16 bytes long.
 Data: <P &#167;x&#246;           > 50 04 A7 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002903B93ECD0, 16 bytes long.
 Data: <0 &#167;x&#246;           > 30 04 A7 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002903B93E6E0, 16 bytes long.
 Data: <&#224; &#167;x&#246;           > E0 02 A7 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002903B93EC30, 16 bytes long.
 Data: <  &#167;x&#246;           > 10 04 A7 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002903B93EBE0, 16 bytes long.
 Data: <p &#167;x&#246;           > 70 04 A7 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002903B93E410, 16 bytes long.
 Data: < &#192;&#165;x&#246;           > 18 C0 A5 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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