Task 38582234

Name PFKFB3_A02_A14_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND3283_0
Workunit 31546576
Created 12 Dec 2025, 23:55:51 UTC
Sent 12 Dec 2025, 23:55:56 UTC
Report deadline 17 Dec 2025, 23:55:56 UTC
Received 13 Dec 2025, 4:51:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 198644
Run time 4 hours 55 min 30 sec
CPU time 5 hours 11 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,610.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 770.52 MB
Peak swap size 13.08 GB
Peak disk usage 3.67 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:58:31 (11320): wrapper (7.9.26016): starting
15:58:31 (11320): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A14_0.pdb
QB_A02_A14_0.xml
QB_A02_A14_equil.pdb
QB_A02_A14.inpcrd
QB_A02_A14_input.yaml
QB_A02_A14_mdlambda.pdb
QB_A02_A14_min.pdb
QB_A02_A14_npt.pdb
QB_A02_A14.pdb
QB_A02_A14.prmtop
QB_A02_A14_sys.xml
QB_A02_A14_therm.pdb
run.bat
run.sh
15:58:33 (11320): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:58:33 (11320): 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
20:46:04 (11320): C:/Windows/system32/cmd.exe exited; CPU time 18717.953125
20:46:04 (11320): 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: 180125253 bytes.
Dumping objects ->
{3835304} normal block at 0x0000020207A96970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x0000020207A96C80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x0000020207A97150, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835271} normal block at 0x0000020207A96C10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x0000020207A96510, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835229} normal block at 0x0000020207A3ADA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000020207A9D230, 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) : {3835215} normal block at 0x0000020205CF6400, 8 bytes long.
 Data: <  &#130;     > 00 00 82 07 02 02 00 00 
{3834564} normal block at 0x0000020207A9CC00, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000020205CF6360, 8 bytes long.
 Data: <@z&#169;     > 40 7A A9 07 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000020205D00E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020205CE61B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000020205D02B60, 16 bytes long.
 Data: <&#232;5&#208;             > E8 35 D0 05 02 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020205D02480, 16 bytes long.
 Data: <&#192;5&#208;             > C0 35 D0 05 02 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020205CFE050, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000020205D02B10, 16 bytes long.
 Data: < 5&#208;             > 98 35 D0 05 02 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020205D02200, 16 bytes long.
 Data: <p5&#208;             > 70 35 D0 05 02 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020205D01E90, 16 bytes long.
 Data: <H5&#208;             > 48 35 D0 05 02 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020205D01E40, 16 bytes long.
 Data: < 5&#208;             > 20 35 D0 05 02 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020205CFB3A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000020205D02340, 16 bytes long.
 Data: <&#232;&#193;&#207;             > E8 C1 CF 05 02 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020205CFD5D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000020205D01DF0, 16 bytes long.
 Data: <&#192;&#193;&#207;             > C0 C1 CF 05 02 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020205D02930, 16 bytes long.
 Data: < &#193;&#207;             > 98 C1 CF 05 02 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020205D022A0, 16 bytes long.
 Data: <p&#193;&#207;             > 70 C1 CF 05 02 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020205D02AC0, 16 bytes long.
 Data: <H&#193;&#207;             > 48 C1 CF 05 02 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020205D02A70, 16 bytes long.
 Data: < &#193;&#207;             > 20 C1 CF 05 02 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020205D020C0, 16 bytes long.
 Data: <&#248;&#192;&#207;             > F8 C0 CF 05 02 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020205CFD3F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000020205D02A20, 16 bytes long.
 Data: <&#208;&#192;&#207;             > D0 C0 CF 05 02 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020205CFC0D0, 320 bytes long.
 Data: < *&#208;     &#240;&#211;&#207;     > 20 2A D0 05 02 02 00 00 F0 D3 CF 05 02 02 00 00 
{269} normal block at 0x0000020205D025C0, 16 bytes long.
 Data: < 5&#208;             > 00 35 D0 05 02 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020205D021B0, 16 bytes long.
 Data: <&#216;4&#208;             > D8 34 D0 05 02 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020205CFD450, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000020205D02700, 16 bytes long.
 Data: <&#176;4&#208;             > B0 34 D0 05 02 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020205CFD2D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000020205D02070, 16 bytes long.
 Data: <&#248;3&#208;             > F8 33 D0 05 02 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020205D02020, 16 bytes long.
 Data: <&#208;3&#208;             > D0 33 D0 05 02 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020205D029D0, 16 bytes long.
 Data: <&#168;3&#208;             > A8 33 D0 05 02 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020205D01D50, 16 bytes long.
 Data: < 3&#208;             > 80 33 D0 05 02 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020205D02160, 16 bytes long.
 Data: <X3&#208;             > 58 33 D0 05 02 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020205D02CA0, 16 bytes long.
 Data: <03&#208;             > 30 33 D0 05 02 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020205D02250, 16 bytes long.
 Data: < &#177;&#207;             > 00 B1 CF 05 02 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020205CFB100, 40 bytes long.
 Data: <P"&#208;     &#160;&#173;&#163;     > 50 22 D0 05 02 02 00 00 A0 AD A3 07 02 02 00 00 
{255} normal block at 0x0000020205D024D0, 16 bytes long.
 Data: < 3&#208;             > 10 33 D0 05 02 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020205D02430, 16 bytes long.
 Data: <&#232;2&#208;             > E8 32 D0 05 02 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000020205CFDF90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000020205D028E0, 16 bytes long.
 Data: <&#192;2&#208;             > C0 32 D0 05 02 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000020205D032C0, 992 bytes long.
 Data: <&#224;(&#208;      &#223;&#207;     > E0 28 D0 05 02 02 00 00 90 DF CF 05 02 02 00 00 
{87} normal block at 0x0000020205CFD570, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000020205CF6C20, 16 bytes long.
 Data: <&#224;&#177;&#207;             > E0 B1 CF 05 02 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000020205CFB1E0, 40 bytes long.
 Data: < l&#207;     p&#213;&#207;     > 20 6C CF 05 02 02 00 00 70 D5 CF 05 02 02 00 00 
{64} normal block at 0x0000020205CF6FE0, 16 bytes long.
 Data: < &#234;&#190;&#243;&#247;           > 80 EA BE F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020205CF69F0, 16 bytes long.
 Data: <@&#233;&#190;&#243;&#247;           > 40 E9 BE F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020205CF6E50, 16 bytes long.
 Data: <&#248;W&#187;&#243;&#247;           > F8 57 BB F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020205CF6220, 16 bytes long.
 Data: <&#216;W&#187;&#243;&#247;           > D8 57 BB F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020205CF6450, 16 bytes long.
 Data: <P &#187;&#243;&#247;           > 50 04 BB F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020205CF6F90, 16 bytes long.
 Data: <0 &#187;&#243;&#247;           > 30 04 BB F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020205CF6E00, 16 bytes long.
 Data: <&#224; &#187;&#243;&#247;           > E0 02 BB F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020205CF7030, 16 bytes long.
 Data: <  &#187;&#243;&#247;           > 10 04 BB F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020205CF6B80, 16 bytes long.
 Data: <p &#187;&#243;&#247;           > 70 04 BB F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000020205CF6F40, 16 bytes long.
 Data: < &#192;&#185;&#243;&#247;           > 18 C0 B9 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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