Task 38581215

Name PFKFB3_A27_A21_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND4103_0
Workunit 31545741
Created 12 Dec 2025, 10:39:18 UTC
Sent 12 Dec 2025, 10:39:29 UTC
Report deadline 17 Dec 2025, 10:39:29 UTC
Received 13 Dec 2025, 8:53:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 596249
Run time 11 hours 7 min 40 sec
CPU time 10 hours 39 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,528.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 751.14 MB
Peak swap size 3.89 GB
Peak disk usage 3.86 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:45:28 (8344): wrapper (7.9.26016): starting
16:45:28 (8344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A21_0.pdb
QB_A27_A21_0.xml
QB_A27_A21_equil.pdb
QB_A27_A21.inpcrd
QB_A27_A21_input.yaml
QB_A27_A21_mdlambda.pdb
QB_A27_A21_min.pdb
QB_A27_A21_npt.pdb
QB_A27_A21.pdb
QB_A27_A21.prmtop
QB_A27_A21_sys.xml
QB_A27_A21_therm.pdb
run.bat
run.sh
16:45:32 (8344): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:45:32 (8344): 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\8\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\8\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
03:51:19 (8344): C:/Windows/system32/cmd.exe exited; CPU time 38390.843750
03:51:19 (8344): 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: 491001427 bytes.
Dumping objects ->
{3835222} normal block at 0x000001ABC3316590, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001ABC3315870, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x000001ABC3315A30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835189} normal block at 0x000001ABC3315C60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x000001ABC3315BF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835147} normal block at 0x000001ABC4E2B6C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835136} normal block at 0x000001ABC4E8D280, 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) : {3835133} normal block at 0x000001ABC32E5B00, 8 bytes long.
 Data: <  ,&#195;&#171;   > 00 00 2C C3 AB 01 00 00 
{3834532} normal block at 0x000001ABC4E8D800, 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 0x000001ABC32E5E20, 8 bytes long.
 Data: <P&#235;<&#195;&#171;   > 50 EB 3C C3 AB 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001ABC32EFF80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ABC32EBF80, 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 0x000001ABC32F16F0, 16 bytes long.
 Data: <&#200;5/&#195;&#171;           > C8 35 2F C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001ABC32F16A0, 16 bytes long.
 Data: <&#160;5/&#195;&#171;           > A0 35 2F C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ABC32EA9C0, 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 0x000001ABC32F1240, 16 bytes long.
 Data: <x5/&#195;&#171;           > 78 35 2F C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001ABC32F1BF0, 16 bytes long.
 Data: <P5/&#195;&#171;           > 50 35 2F C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ABC32F1380, 16 bytes long.
 Data: <(5/&#195;&#171;           > 28 35 2F C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ABC32F0FC0, 16 bytes long.
 Data: < 5/&#195;&#171;           > 00 35 2F C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ABC32EC7C0, 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 0x000001ABC32F1100, 16 bytes long.
 Data: < &#183;-&#195;&#171;           > 18 B7 2D C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ABC32EB320, 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 0x000001ABC32F1970, 16 bytes long.
 Data: <&#240;&#182;-&#195;&#171;           > F0 B6 2D C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ABC32F1600, 16 bytes long.
 Data: <&#200;&#182;-&#195;&#171;           > C8 B6 2D C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001ABC32F1CE0, 16 bytes long.
 Data: <&#160;&#182;-&#195;&#171;           > A0 B6 2D C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ABC32F1A10, 16 bytes long.
 Data: <x&#182;-&#195;&#171;           > 78 B6 2D C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ABC32F15B0, 16 bytes long.
 Data: <P&#182;-&#195;&#171;           > 50 B6 2D C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ABC32F1D80, 16 bytes long.
 Data: <(&#182;-&#195;&#171;           > 28 B6 2D C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ABC32EAAE0, 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 0x000001ABC32F1510, 16 bytes long.
 Data: < &#182;-&#195;&#171;           > 00 B6 2D C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ABC32DB600, 320 bytes long.
 Data: <  /&#195;&#171;   &#224;&#170;.&#195;&#171;   > 10 15 2F C3 AB 01 00 00 E0 AA 2E C3 AB 01 00 00 
{269} normal block at 0x000001ABC32F0F70, 16 bytes long.
 Data: <&#224;4/&#195;&#171;           > E0 34 2F C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001ABC32F12E0, 16 bytes long.
 Data: <&#184;4/&#195;&#171;           > B8 34 2F C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ABC32EB020, 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 0x000001ABC32F0F20, 16 bytes long.
 Data: < 4/&#195;&#171;           > 90 34 2F C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ABC32EB2C0, 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 0x000001ABC32F1790, 16 bytes long.
 Data: <&#216;3/&#195;&#171;           > D8 33 2F C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ABC32F13D0, 16 bytes long.
 Data: <&#176;3/&#195;&#171;           > B0 33 2F C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001ABC32F1650, 16 bytes long.
 Data: < 3/&#195;&#171;           > 88 33 2F C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ABC32F17E0, 16 bytes long.
 Data: <`3/&#195;&#171;           > 60 33 2F C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001ABC32F0ED0, 16 bytes long.
 Data: <83/&#195;&#171;           > 38 33 2F C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001ABC32F1560, 16 bytes long.
 Data: < 3/&#195;&#171;           > 10 33 2F C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001ABC32F1E20, 16 bytes long.
 Data: <&#160;&#200;.&#195;&#171;           > A0 C8 2E C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001ABC32EC8A0, 40 bytes long.
 Data: <  /&#195;&#171;   &#192;&#182;&#226;&#196;&#171;   > 20 1E 2F C3 AB 01 00 00 C0 B6 E2 C4 AB 01 00 00 
{255} normal block at 0x000001ABC32F14C0, 16 bytes long.
 Data: <&#240;2/&#195;&#171;           > F0 32 2F C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001ABC32F1C90, 16 bytes long.
 Data: <&#200;2/&#195;&#171;           > C8 32 2F C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001ABC32EAB40, 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 0x000001ABC32F1470, 16 bytes long.
 Data: <&#160;2/&#195;&#171;           > A0 32 2F C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001ABC32F32A0, 992 bytes long.
 Data: <p /&#195;&#171;   @&#171;.&#195;&#171;   > 70 14 2F C3 AB 01 00 00 40 AB 2E C3 AB 01 00 00 
{87} normal block at 0x000001ABC32EA780, 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 0x000001ABC32E5970, 16 bytes long.
 Data: < &#197;.&#195;&#171;           > 90 C5 2E C3 AB 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001ABC32EC590, 40 bytes long.
 Data: <pY.&#195;&#171;    &#167;.&#195;&#171;   > 70 59 2E C3 AB 01 00 00 80 A7 2E C3 AB 01 00 00 
{64} normal block at 0x000001ABC32E6140, 16 bytes long.
 Data: < &#234;&#252;3&#247;           > 80 EA FC 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001ABC32E59C0, 16 bytes long.
 Data: <@&#233;&#252;3&#247;           > 40 E9 FC 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001ABC32E5A60, 16 bytes long.
 Data: <&#248;W&#249;3&#247;           > F8 57 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001ABC32E6050, 16 bytes long.
 Data: <&#216;W&#249;3&#247;           > D8 57 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001ABC32E5F10, 16 bytes long.
 Data: <P &#249;3&#247;           > 50 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001ABC32E5EC0, 16 bytes long.
 Data: <0 &#249;3&#247;           > 30 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001ABC32E65A0, 16 bytes long.
 Data: <&#224; &#249;3&#247;           > E0 02 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001ABC32E5A10, 16 bytes long.
 Data: <  &#249;3&#247;           > 10 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001ABC32E6280, 16 bytes long.
 Data: <p &#249;3&#247;           > 70 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001ABC32E6690, 16 bytes long.
 Data: < &#192;&#247;3&#247;           > 18 C0 F7 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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