Task 38583570

Name PFKFB3_A25_A05_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND1737_0
Workunit 31547669
Created 14 Dec 2025, 9:17:11 UTC
Sent 14 Dec 2025, 9:17:15 UTC
Report deadline 19 Dec 2025, 9:17:15 UTC
Received 14 Dec 2025, 17:31:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 8 hours 3 min 8 sec
CPU time 7 hours 58 min 58 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 797.35 MB
Peak swap size 13.30 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:27:19 (22272): wrapper (7.9.26016): starting
01:27:19 (22272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A05_0.pdb
QB_A25_A05_0.xml
QB_A25_A05_equil.pdb
QB_A25_A05.inpcrd
QB_A25_A05_input.yaml
QB_A25_A05_mdlambda.pdb
QB_A25_A05_min.pdb
QB_A25_A05_npt.pdb
QB_A25_A05.pdb
QB_A25_A05.prmtop
QB_A25_A05_sys.xml
QB_A25_A05_therm.pdb
run.bat
run.sh
01:27:21 (22272): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:27:21 (22272): 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
09:29:34 (22272): C:/Windows/system32/cmd.exe exited; CPU time 28738.296875
09:29:34 (22272): 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: 465131973 bytes.
Dumping objects ->
{3835310} normal block at 0x0000029744C1D990, 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 0x0000029744C1D290, 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 0x0000029744C1DCA0, 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 0x0000029742EB4DE0, 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 0x0000029742EB4D70, 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 0x0000029744C6A330, 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 0x0000029744C7E760, 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 0x0000029742EAD760, 8 bytes long.
 Data: <  &#227;B&#151;   > 00 00 E3 42 97 02 00 00 
{3834573} normal block at 0x0000029744C7F310, 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 0x0000029742EAD4E0, 8 bytes long.
 Data: < &#215;&#233;B&#151;   > 90 D7 E9 42 97 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000029742EA1300, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000029742EA1AC0, 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 0x0000029742EB5B40, 16 bytes long.
 Data: <&#248;k&#235;B&#151;           > F8 6B EB 42 97 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029742EB5AA0, 16 bytes long.
 Data: <&#208;k&#235;B&#151;           > D0 6B EB 42 97 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029742EB1680, 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 0x0000029742EB6680, 16 bytes long.
 Data: <&#168;k&#235;B&#151;           > A8 6B EB 42 97 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029742EB60E0, 16 bytes long.
 Data: < k&#235;B&#151;           > 80 6B EB 42 97 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029742EB5EB0, 16 bytes long.
 Data: <Xk&#235;B&#151;           > 58 6B EB 42 97 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029742EB5A50, 16 bytes long.
 Data: <0k&#235;B&#151;           > 30 6B EB 42 97 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029742EB4F30, 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 0x0000029742EB6540, 16 bytes long.
 Data: <&#232;&#242;&#233;B&#151;           > E8 F2 E9 42 97 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029742EB12C0, 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 0x0000029742EB6040, 16 bytes long.
 Data: <&#192;&#242;&#233;B&#151;           > C0 F2 E9 42 97 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029742EB64F0, 16 bytes long.
 Data: < &#242;&#233;B&#151;           > 98 F2 E9 42 97 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029742EB6720, 16 bytes long.
 Data: <p&#242;&#233;B&#151;           > 70 F2 E9 42 97 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029742EB5A00, 16 bytes long.
 Data: <H&#242;&#233;B&#151;           > 48 F2 E9 42 97 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029742EB6630, 16 bytes long.
 Data: < &#242;&#233;B&#151;           > 20 F2 E9 42 97 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029742EB61D0, 16 bytes long.
 Data: <&#248;&#241;&#233;B&#151;           > F8 F1 E9 42 97 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029742EB1620, 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 0x0000029742EB59B0, 16 bytes long.
 Data: <&#208;&#241;&#233;B&#151;           > D0 F1 E9 42 97 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029742E9F1D0, 320 bytes long.
 Data: <&#176;Y&#235;B&#151;     &#235;B&#151;   > B0 59 EB 42 97 02 00 00 20 16 EB 42 97 02 00 00 
{275} normal block at 0x0000029742EB6810, 16 bytes long.
 Data: < k&#235;B&#151;           > 10 6B EB 42 97 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029742EB67C0, 16 bytes long.
 Data: <&#232;j&#235;B&#151;           > E8 6A EB 42 97 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029742EB15C0, 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 0x0000029742EB6450, 16 bytes long.
 Data: <&#192;j&#235;B&#151;           > C0 6A EB 42 97 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029742EB14A0, 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 0x0000029742EB5960, 16 bytes long.
 Data: < j&#235;B&#151;           > 08 6A EB 42 97 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029742EB5AF0, 16 bytes long.
 Data: <&#224;i&#235;B&#151;           > E0 69 EB 42 97 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029742EB6770, 16 bytes long.
 Data: <&#184;i&#235;B&#151;           > B8 69 EB 42 97 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029742EB6180, 16 bytes long.
 Data: < i&#235;B&#151;           > 90 69 EB 42 97 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029742EB5D70, 16 bytes long.
 Data: <hi&#235;B&#151;           > 68 69 EB 42 97 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029742EB5E60, 16 bytes long.
 Data: <@i&#235;B&#151;           > 40 69 EB 42 97 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029742EB6860, 16 bytes long.
 Data: <&#192;N&#235;B&#151;           > C0 4E EB 42 97 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029742EB4EC0, 40 bytes long.
 Data: <`h&#235;B&#151;   0&#163;&#198;D&#151;   > 60 68 EB 42 97 02 00 00 30 A3 C6 44 97 02 00 00 
{261} normal block at 0x0000029742EB5C30, 16 bytes long.
 Data: < i&#235;B&#151;           > 20 69 EB 42 97 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029742EB6130, 16 bytes long.
 Data: <&#248;h&#235;B&#151;           > F8 68 EB 42 97 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029742EB1B00, 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 0x0000029742EB5FA0, 16 bytes long.
 Data: <&#208;h&#235;B&#151;           > D0 68 EB 42 97 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029742EB68D0, 992 bytes long.
 Data: <&#160;_&#235;B&#151;     &#235;B&#151;   > A0 5F EB 42 97 02 00 00 00 1B EB 42 97 02 00 00 
{93} normal block at 0x0000029742EB1740, 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 0x0000029742EADA30, 16 bytes long.
 Data: <PN&#235;B&#151;           > 50 4E EB 42 97 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000029742EB4E50, 40 bytes long.
 Data: <0&#218;&#234;B&#151;   @ &#235;B&#151;   > 30 DA EA 42 97 02 00 00 40 17 EB 42 97 02 00 00 
{70} normal block at 0x0000029742EADA80, 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 0x0000029742EAD9E0, 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 0x0000029742EAD490, 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 0x0000029742EAD8A0, 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 0x0000029742EAD300, 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 0x0000029742EADBC0, 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 0x0000029742EAD3F0, 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 0x0000029742EADDA0, 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 0x0000029742EADC60, 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 0x0000029742EAD940, 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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