Task 38583101

Name PFKFB3_A12_A18_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND2280_0
Workunit 31547296
Created 13 Dec 2025, 19:20:40 UTC
Sent 13 Dec 2025, 19:20:43 UTC
Report deadline 18 Dec 2025, 19:20:43 UTC
Received 17 Dec 2025, 17:28:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 620132
Run time 1 days 1 hours 59 min 13 sec
CPU time 22 hours 47 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,741.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 747.57 MB
Peak swap size 3.95 GB
Peak disk usage 4.24 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
00:40:29 (8508): wrapper (7.9.26016): starting
00:40:29 (8508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A18_0.pdb
QB_A12_A18_0.xml
QB_A12_A18_equil.pdb
QB_A12_A18.inpcrd
QB_A12_A18_input.yaml
QB_A12_A18_mdlambda.pdb
QB_A12_A18_min.pdb
QB_A12_A18_npt.pdb
QB_A12_A18.pdb
QB_A12_A18.prmtop
QB_A12_A18_sys.xml
QB_A12_A18_therm.pdb
run.bat
run.sh
00:40:37 (8508): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:40:37 (8508): 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\2\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\2\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
02:41:36 (8508): C:/Windows/system32/cmd.exe exited; CPU time 82020.093750
02:41:36 (8508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 926373953 bytes.
Dumping objects ->
{3835307} normal block at 0x000001E456755400, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x000001E456755710, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x000001E4567556A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835274} normal block at 0x000001E456755F60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x000001E456755630, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835232} normal block at 0x000001E4581EB0C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000001E45824C980, 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) : {3835218} normal block at 0x000001E456725910, 8 bytes long.
 Data: <  mV&#228;   > 00 00 6D 56 E4 01 00 00 
{3834568} normal block at 0x000001E45824C8D0, 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 0x000001E456725460, 8 bytes long.
 Data: <``(X&#228;   > 60 60 28 58 E4 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001E45672F720, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E4567161B0, 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 0x000001E4567312A0, 16 bytes long.
 Data: < 0sV&#228;           > 08 30 73 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E456730D50, 16 bytes long.
 Data: <&#224;/sV&#228;           > E0 2F 73 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E45672BE50, 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 0x000001E456730DA0, 16 bytes long.
 Data: <&#184;/sV&#228;           > B8 2F 73 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E456730E40, 16 bytes long.
 Data: < /sV&#228;           > 90 2F 73 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E456731610, 16 bytes long.
 Data: <h/sV&#228;           > 68 2F 73 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E456730AD0, 16 bytes long.
 Data: <@/sV&#228;           > 40 2F 73 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E45672A0F0, 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 0x000001E456731340, 16 bytes long.
 Data: <(&#180;rV&#228;           > 28 B4 72 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E45672BDF0, 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 0x000001E4567315C0, 16 bytes long.
 Data: < &#180;rV&#228;           > 00 B4 72 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E456730760, 16 bytes long.
 Data: <&#216;&#179;rV&#228;           > D8 B3 72 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E456730F80, 16 bytes long.
 Data: <&#176;&#179;rV&#228;           > B0 B3 72 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E456730C10, 16 bytes long.
 Data: < &#179;rV&#228;           > 88 B3 72 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E456730A80, 16 bytes long.
 Data: <`&#179;rV&#228;           > 60 B3 72 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E456731520, 16 bytes long.
 Data: <8&#179;rV&#228;           > 38 B3 72 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E45672B730, 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 0x000001E456731200, 16 bytes long.
 Data: < &#179;rV&#228;           > 10 B3 72 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E45672B310, 320 bytes long.
 Data: <  sV&#228;   0&#183;rV&#228;   > 00 12 73 56 E4 01 00 00 30 B7 72 56 E4 01 00 00 
{269} normal block at 0x000001E456730B20, 16 bytes long.
 Data: < /sV&#228;           > 20 2F 73 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E4567308F0, 16 bytes long.
 Data: <&#248;.sV&#228;           > F8 2E 73 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E45672C1B0, 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 0x000001E456731250, 16 bytes long.
 Data: <&#208;.sV&#228;           > D0 2E 73 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E45672BD30, 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 0x000001E456731070, 16 bytes long.
 Data: < .sV&#228;           > 18 2E 73 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E456730940, 16 bytes long.
 Data: <&#240;-sV&#228;           > F0 2D 73 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E4567309E0, 16 bytes long.
 Data: <&#200;-sV&#228;           > C8 2D 73 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E456730D00, 16 bytes long.
 Data: <&#160;-sV&#228;           > A0 2D 73 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E456730BC0, 16 bytes long.
 Data: <x-sV&#228;           > 78 2D 73 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E4567313E0, 16 bytes long.
 Data: <P-sV&#228;           > 50 2D 73 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E456731430, 16 bytes long.
 Data: <&#192;&#165;rV&#228;           > C0 A5 72 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E45672A5C0, 40 bytes long.
 Data: <0 sV&#228;   &#192;&#176; X&#228;   > 30 14 73 56 E4 01 00 00 C0 B0 1E 58 E4 01 00 00 
{255} normal block at 0x000001E4567316B0, 16 bytes long.
 Data: <0-sV&#228;           > 30 2D 73 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E456731660, 16 bytes long.
 Data: < -sV&#228;           > 08 2D 73 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E45672BCD0, 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 0x000001E4567308A0, 16 bytes long.
 Data: <&#224;,sV&#228;           > E0 2C 73 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001E456732CE0, 992 bytes long.
 Data: <&#160; sV&#228;   &#208;&#188;rV&#228;   > A0 08 73 56 E4 01 00 00 D0 BC 72 56 E4 01 00 00 
{87} normal block at 0x000001E45672BF70, 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 0x000001E456725D20, 16 bytes long.
 Data: <&#224;&#164;rV&#228;           > E0 A4 72 56 E4 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001E45672A4E0, 40 bytes long.
 Data: < ]rV&#228;   p&#191;rV&#228;   > 20 5D 72 56 E4 01 00 00 70 BF 72 56 E4 01 00 00 
{64} normal block at 0x000001E456725730, 16 bytes long.
 Data: < &#234;.e&#246;           > 80 EA 2E 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E4567257D0, 16 bytes long.
 Data: <@&#233;.e&#246;           > 40 E9 2E 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E456725410, 16 bytes long.
 Data: <&#248;W+e&#246;           > F8 57 2B 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E4567253C0, 16 bytes long.
 Data: <&#216;W+e&#246;           > D8 57 2B 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E456725AA0, 16 bytes long.
 Data: <P +e&#246;           > 50 04 2B 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E4567258C0, 16 bytes long.
 Data: <0 +e&#246;           > 30 04 2B 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E456725DC0, 16 bytes long.
 Data: <&#224; +e&#246;           > E0 02 2B 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E4567255A0, 16 bytes long.
 Data: <  +e&#246;           > 10 04 2B 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E456724FB0, 16 bytes long.
 Data: <p +e&#246;           > 70 04 2B 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001E456725870, 16 bytes long.
 Data: < &#192;)e&#246;           > 18 C0 29 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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