Task 38585044

Name PFKFB3_A18_A36_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND2436_0
Workunit 31548495
Created 18 Dec 2025, 15:45:37 UTC
Sent 18 Dec 2025, 15:45:41 UTC
Report deadline 23 Dec 2025, 15:45:41 UTC
Received 18 Dec 2025, 19:49:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631134
Run time 4 hours 3 min 19 sec
CPU time 9 hours 45 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,568.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 787.18 MB
Peak swap size 7.27 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:47:09 (29612): wrapper (7.9.26016): starting
16:47:09 (29612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A36_0.pdb
QB_A18_A36_0.xml
QB_A18_A36_equil.pdb
QB_A18_A36.inpcrd
QB_A18_A36_input.yaml
QB_A18_A36_mdlambda.pdb
QB_A18_A36_min.pdb
QB_A18_A36_npt.pdb
QB_A18_A36.pdb
QB_A18_A36.prmtop
QB_A18_A36_sys.xml
QB_A18_A36_therm.pdb
run.bat
run.sh
16:47:11 (29612): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:47:11 (29612): 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
20:46:17 (29612): C:/Windows/system32/cmd.exe exited; CPU time 35125.640625
20:46:17 (29612): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 301474009 bytes.
Dumping objects ->
{3835583} normal block at 0x000001B9ADAF9270, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835572} normal block at 0x000001B9ADAF9B30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835561} normal block at 0x000001B9ADAF9970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835550} normal block at 0x000001B9ADAF9AC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835539} normal block at 0x000001B9ADAF9040, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835508} normal block at 0x000001B9AF83C200, 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) : {3835495} normal block at 0x000001B9ADACDB00, 8 bytes long.
 Data: <  &#252;&#173;&#185;   > 00 00 FC AD B9 01 00 00 
{3833975} normal block at 0x000001B9ADACDA10, 8 bytes long.
 Data: <`&#228;l&#175;&#185;   > 60 E4 6C AF B9 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001B9ADAC16C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001B9ADAC2DE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x000001B9ADAD69D0, 16 bytes long.
 Data: < n&#173;&#173;&#185;           > 08 6E AD AD B9 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001B9ADAD5F30, 16 bytes long.
 Data: <&#224;m&#173;&#173;&#185;           > E0 6D AD AD B9 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001B9ADACFFF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x000001B9ADAD5DA0, 16 bytes long.
 Data: <&#184;m&#173;&#173;&#185;           > B8 6D AD AD B9 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B9ADAD6570, 16 bytes long.
 Data: < m&#173;&#173;&#185;           > 90 6D AD AD B9 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B9ADAD5B70, 16 bytes long.
 Data: <hm&#173;&#173;&#185;           > 68 6D AD AD B9 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B9ADAD66B0, 16 bytes long.
 Data: <@m&#173;&#173;&#185;           > 40 6D AD AD B9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B9ADAD4480, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x000001B9ADAD6390, 16 bytes long.
 Data: <(&#254;&#171;&#173;&#185;           > 28 FE AB AD B9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B9ADAD02F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x000001B9ADAD6660, 16 bytes long.
 Data: < &#254;&#171;&#173;&#185;           > 00 FE AB AD B9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B9ADAD62A0, 16 bytes long.
 Data: <&#216;&#253;&#171;&#173;&#185;           > D8 FD AB AD B9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B9ADAD6840, 16 bytes long.
 Data: <&#176;&#253;&#171;&#173;&#185;           > B0 FD AB AD B9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B9ADAD6930, 16 bytes long.
 Data: < &#253;&#171;&#173;&#185;           > 88 FD AB AD B9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B9ADAD6700, 16 bytes long.
 Data: <`&#253;&#171;&#173;&#185;           > 60 FD AB AD B9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B9ADAD5E40, 16 bytes long.
 Data: <8&#253;&#171;&#173;&#185;           > 38 FD AB AD B9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B9ADACFE70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x000001B9ADAD6520, 16 bytes long.
 Data: < &#253;&#171;&#173;&#185;           > 10 FD AB AD B9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B9ADABFD10, 320 bytes long.
 Data: < e&#173;&#173;&#185;   p&#254;&#172;&#173;&#185;   > 20 65 AD AD B9 01 00 00 70 FE AC AD B9 01 00 00 
{283} normal block at 0x000001B9ADAD5EE0, 16 bytes long.
 Data: < m&#173;&#173;&#185;           > 20 6D AD AD B9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B9ADAD5D50, 16 bytes long.
 Data: <&#248;l&#173;&#173;&#185;           > F8 6C AD AD B9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B9ADACFF30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x000001B9ADAD64D0, 16 bytes long.
 Data: <&#208;l&#173;&#173;&#185;           > D0 6C AD AD B9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B9ADACFF90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x000001B9ADAD6200, 16 bytes long.
 Data: < l&#173;&#173;&#185;           > 18 6C AD AD B9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B9ADAD5D00, 16 bytes long.
 Data: <&#240;k&#173;&#173;&#185;           > F0 6B AD AD B9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B9ADAD5CB0, 16 bytes long.
 Data: <&#200;k&#173;&#173;&#185;           > C8 6B AD AD B9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B9ADAD5C10, 16 bytes long.
 Data: <&#160;k&#173;&#173;&#185;           > A0 6B AD AD B9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B9ADAD6610, 16 bytes long.
 Data: <xk&#173;&#173;&#185;           > 78 6B AD AD B9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B9ADAD5B20, 16 bytes long.
 Data: <Pk&#173;&#173;&#185;           > 50 6B AD AD B9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B9ADAD6110, 16 bytes long.
 Data: <&#192;B&#173;&#173;&#185;           > C0 42 AD AD B9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B9ADAD42C0, 40 bytes long.
 Data: < a&#173;&#173;&#185;    &#194;&#131;&#175;&#185;   > 10 61 AD AD B9 01 00 00 00 C2 83 AF B9 01 00 00 
{269} normal block at 0x000001B9ADAD5C60, 16 bytes long.
 Data: <0k&#173;&#173;&#185;           > 30 6B AD AD B9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B9ADAD60C0, 16 bytes long.
 Data: < k&#173;&#173;&#185;           > 08 6B AD AD B9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B9ADACFE10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x000001B9ADAD67F0, 16 bytes long.
 Data: <&#224;j&#173;&#173;&#185;           > E0 6A AD AD B9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B9ADAD6AE0, 992 bytes long.
 Data: <&#240;g&#173;&#173;&#185;    &#254;&#172;&#173;&#185;   > F0 67 AD AD B9 01 00 00 10 FE AC AD B9 01 00 00 
{101} normal block at 0x000001B9ADAD0170, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000001B9ADACDF60, 16 bytes long.
 Data: <&#176;?&#173;&#173;&#185;           > B0 3F AD AD B9 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001B9ADAD3FB0, 40 bytes long.
 Data: <`&#223;&#172;&#173;&#185;   p &#173;&#173;&#185;   > 60 DF AC AD B9 01 00 00 70 01 AD AD B9 01 00 00 
{78} normal block at 0x000001B9ADACD880, 16 bytes long.
 Data: < &#234;&#218;&#245;&#246;           > 80 EA DA F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001B9ADACD600, 16 bytes long.
 Data: <@&#233;&#218;&#245;&#246;           > 40 E9 DA F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001B9ADACE140, 16 bytes long.
 Data: <&#248;W&#215;&#245;&#246;           > F8 57 D7 F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001B9ADACD9C0, 16 bytes long.
 Data: <&#216;W&#215;&#245;&#246;           > D8 57 D7 F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001B9ADACD7E0, 16 bytes long.
 Data: <P &#215;&#245;&#246;           > 50 04 D7 F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B9ADACD790, 16 bytes long.
 Data: <0 &#215;&#245;&#246;           > 30 04 D7 F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B9ADACDFB0, 16 bytes long.
 Data: <&#224; &#215;&#245;&#246;           > E0 02 D7 F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B9ADACDCE0, 16 bytes long.
 Data: <  &#215;&#245;&#246;           > 10 04 D7 F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B9ADACE320, 16 bytes long.
 Data: <p &#215;&#245;&#246;           > 70 04 D7 F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B9ADACD5B0, 16 bytes long.
 Data: < &#192;&#213;&#245;&#246;           > 18 C0 D5 F5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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