Task 38584637

Name PFKFB3_A29_A36_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND6360_0
Workunit 31548183
Created 17 Dec 2025, 19:53:44 UTC
Sent 17 Dec 2025, 19:53:52 UTC
Report deadline 22 Dec 2025, 19:53:52 UTC
Received 18 Dec 2025, 6:10:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628228
Run time 10 hours 11 min 42 sec
CPU time 10 hours 11 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,339.76 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 762.72 MB
Peak swap size 9.91 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:04:33 (9176): wrapper (7.9.26016): starting
23:04:33 (9176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A36_0.pdb
QB_A29_A36_0.xml
QB_A29_A36_equil.pdb
QB_A29_A36.inpcrd
QB_A29_A36_input.yaml
QB_A29_A36_mdlambda.pdb
QB_A29_A36_min.pdb
QB_A29_A36_npt.pdb
QB_A29_A36.pdb
QB_A29_A36.prmtop
QB_A29_A36_sys.xml
QB_A29_A36_therm.pdb
run.bat
run.sh
23:04:36 (9176): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:04:36 (9176): 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\19\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\19\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
09:08:14 (9176): C:/Windows/system32/cmd.exe exited; CPU time 36702.375000
09:08:14 (9176): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 600988979 bytes.
Dumping objects ->
{3835312} normal block at 0x000001D90BEF16E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835301} normal block at 0x000001D90BEF1600, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835290} normal block at 0x000001D90BEF11A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835279} normal block at 0x000001D90BEF1520, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x000001D90BEF1130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835237} normal block at 0x000001D90BFE5520, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000001D90BEFD610, 141 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) : {3835223} normal block at 0x000001D90A311130, 8 bytes long.
 Data: <  . &#217;   > 00 00 2E 0A D9 01 00 00 
{3834572} normal block at 0x000001D90BEFD200, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001D90A311450, 8 bytes long.
 Data: <&#208;&#234;> &#217;   > D0 EA 3E 0A D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001D90A311D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D90A2FDCE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001D90A306DA0, 16 bytes long.
 Data: < .1 &#217;           > 98 2E 31 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D90A306D50, 16 bytes long.
 Data: <p.1 &#217;           > 70 2E 31 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D90A30D090, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001D90A306D00, 16 bytes long.
 Data: <H.1 &#217;           > 48 2E 31 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D90A306CB0, 16 bytes long.
 Data: < .1 &#217;           > 20 2E 31 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D90A306C10, 16 bytes long.
 Data: <&#248;-1 &#217;           > F8 2D 31 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D90A306C60, 16 bytes long.
 Data: <&#208;-1 &#217;           > D0 2D 31 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D90A30BCE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001D90A306BC0, 16 bytes long.
 Data: <&#232;\/ &#217;           > E8 5C 2F 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D90A30DA50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001D90A3074D0, 16 bytes long.
 Data: <&#192;\/ &#217;           > C0 5C 2F 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D90A3077F0, 16 bytes long.
 Data: < \/ &#217;           > 98 5C 2F 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D90A307B10, 16 bytes long.
 Data: <p\/ &#217;           > 70 5C 2F 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D90A3077A0, 16 bytes long.
 Data: <H\/ &#217;           > 48 5C 2F 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D90A3112C0, 16 bytes long.
 Data: < \/ &#217;           > 20 5C 2F 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D90A3111D0, 16 bytes long.
 Data: <&#248;[/ &#217;           > F8 5B 2F 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D90A30DB10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001D90A311180, 16 bytes long.
 Data: <&#208;[/ &#217;           > D0 5B 2F 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D90A2F5BD0, 320 bytes long.
 Data: <&#128; 1 &#217;    &#219;0 &#217;   > 80 11 31 0A D9 01 00 00 10 DB 30 0A D9 01 00 00 
{271} normal block at 0x000001D90A311270, 16 bytes long.
 Data: <&#176;-1 &#217;           > B0 2D 31 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D90A310F00, 16 bytes long.
 Data: < -1 &#217;           > 88 2D 31 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D90A30D4B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001D90A310DC0, 16 bytes long.
 Data: <`-1 &#217;           > 60 2D 31 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D90A30D270, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001D90A3110E0, 16 bytes long.
 Data: <&#168;,1 &#217;           > A8 2C 31 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D90A311090, 16 bytes long.
 Data: <&#128;,1 &#217;           > 80 2C 31 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D90A311400, 16 bytes long.
 Data: <X,1 &#217;           > 58 2C 31 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D90A311310, 16 bytes long.
 Data: <0,1 &#217;           > 30 2C 31 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D90A311220, 16 bytes long.
 Data: < ,1 &#217;           > 08 2C 31 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D90A311040, 16 bytes long.
 Data: <&#224;+1 &#217;           > E0 2B 31 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D90A3114F0, 16 bytes long.
 Data: <&#240;&#191;0 &#217;           > F0 BF 30 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D90A30BFF0, 40 bytes long.
 Data: <&#240; 1 &#217;    U&#254; &#217;   > F0 14 31 0A D9 01 00 00 20 55 FE 0B D9 01 00 00 
{257} normal block at 0x000001D90A310EB0, 16 bytes long.
 Data: <&#192;+1 &#217;           > C0 2B 31 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D90A311360, 16 bytes long.
 Data: < +1 &#217;           > 98 2B 31 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D90A30D8D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001D90A310FF0, 16 bytes long.
 Data: <p+1 &#217;           > 70 2B 31 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D90A312B70, 992 bytes long.
 Data: <&#240; 1 &#217;   &#208;&#216;0 &#217;   > F0 0F 31 0A D9 01 00 00 D0 D8 30 0A D9 01 00 00 
{89} normal block at 0x000001D90A30CF70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001D90A307200, 16 bytes long.
 Data: < &#188;0 &#217;           > 00 BC 30 0A D9 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001D90A30BC00, 40 bytes long.
 Data: < r0 &#217;   p&#207;0 &#217;   > 00 72 30 0A D9 01 00 00 70 CF 30 0A D9 01 00 00 
{66} normal block at 0x000001D90A3078E0, 16 bytes long.
 Data: <&#128;&#234;&#193;&#191;&#247;           > 80 EA C1 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D90A306E40, 16 bytes long.
 Data: <@&#233;&#193;&#191;&#247;           > 40 E9 C1 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D90A307570, 16 bytes long.
 Data: <&#248;W&#190;&#191;&#247;           > F8 57 BE BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D90A307840, 16 bytes long.
 Data: <&#216;W&#190;&#191;&#247;           > D8 57 BE BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D90A307700, 16 bytes long.
 Data: <P &#190;&#191;&#247;           > 50 04 BE BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D90A307160, 16 bytes long.
 Data: <0 &#190;&#191;&#247;           > 30 04 BE BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D90A3070C0, 16 bytes long.
 Data: <&#224; &#190;&#191;&#247;           > E0 02 BE BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D90A307340, 16 bytes long.
 Data: <  &#190;&#191;&#247;           > 10 04 BE BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D90A3076B0, 16 bytes long.
 Data: <p &#190;&#191;&#247;           > 70 04 BE BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D90A3079D0, 16 bytes long.
 Data: < &#192;&#188;&#191;&#247;           > 18 C0 BC BF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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