Task 38583425

Name PFKFB3_A09_A37_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND3743_0
Workunit 31547560
Created 14 Dec 2025, 4:40:58 UTC
Sent 14 Dec 2025, 4:41:01 UTC
Report deadline 19 Dec 2025, 4:41:01 UTC
Received 14 Dec 2025, 20:58:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615763
Run time 11 hours 15 min 10 sec
CPU time 11 hours 15 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,254.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 774.36 MB
Peak swap size 7.13 GB
Peak disk usage 4.21 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:28:48 (5784): wrapper (7.9.26016): starting
00:28:48 (5784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A37_0.pdb
QB_A09_A37_0.xml
QB_A09_A37_equil.pdb
QB_A09_A37.inpcrd
QB_A09_A37_input.yaml
QB_A09_A37_mdlambda.pdb
QB_A09_A37_min.pdb
QB_A09_A37_npt.pdb
QB_A09_A37.pdb
QB_A09_A37.prmtop
QB_A09_A37_sys.xml
QB_A09_A37_therm.pdb
run.bat
run.sh
00:28:52 (5784): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:28:52 (5784): 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\9\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\9\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
12:56:19 (5784): C:/Windows/system32/cmd.exe exited; CPU time 40510.437500
12:56:19 (5784): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 598092093 bytes.
Dumping objects ->
{3835333} normal block at 0x0000018905D8BAD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835322} normal block at 0x00000189040D47C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x00000189040D4520, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835300} normal block at 0x00000189040D4750, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x00000189040D4440, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835258} normal block at 0x0000018905D3AD80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x0000018905D88610, 235 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) : {3835244} normal block at 0x00000189040CCD40, 8 bytes long.
 Data: <  F &#137;   > 00 00 46 04 89 01 00 00 
{3834596} normal block at 0x00000189040D42B0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000189040CD010, 8 bytes long.
 Data: < &#213;  &#137;   > 90 D5 0B 04 89 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000189040C1630, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000189040BE170, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000189040D5AF0, 16 bytes long.
 Data: <8c  &#137;           > 38 63 0D 04 89 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000189040D5C30, 16 bytes long.
 Data: < c  &#137;           > 10 63 0D 04 89 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000189040D1120, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000189040D5C80, 16 bytes long.
 Data: <&#232;b  &#137;           > E8 62 0D 04 89 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000189040D5410, 16 bytes long.
 Data: <&#192;b  &#137;           > C0 62 0D 04 89 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000189040D5730, 16 bytes long.
 Data: < b  &#137;           > 98 62 0D 04 89 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000189040D5870, 16 bytes long.
 Data: <pb  &#137;           > 70 62 0D 04 89 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000189040D4830, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000189040D5550, 16 bytes long.
 Data: <H&#179;  &#137;           > 48 B3 0B 04 89 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000189040D0B80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000189040D5E60, 16 bytes long.
 Data: < &#179;  &#137;           > 20 B3 0B 04 89 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000189040D53C0, 16 bytes long.
 Data: <&#248;&#178;  &#137;           > F8 B2 0B 04 89 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000189040D5370, 16 bytes long.
 Data: <&#208;&#178;  &#137;           > D0 B2 0B 04 89 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000189040D5230, 16 bytes long.
 Data: <&#168;&#178;  &#137;           > A8 B2 0B 04 89 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000189040D5910, 16 bytes long.
 Data: < &#178;  &#137;           > 80 B2 0B 04 89 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000189040D5D70, 16 bytes long.
 Data: <X&#178;  &#137;           > 58 B2 0B 04 89 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000189040D06A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000189040D5050, 16 bytes long.
 Data: <0&#178;  &#137;           > 30 B2 0B 04 89 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000189040BB230, 320 bytes long.
 Data: <PP  &#137;   &#160;   &#137;   > 50 50 0D 04 89 01 00 00 A0 06 0D 04 89 01 00 00 
{275} normal block at 0x00000189040D5CD0, 16 bytes long.
 Data: <Pb  &#137;           > 50 62 0D 04 89 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000189040D5AA0, 16 bytes long.
 Data: <(b  &#137;           > 28 62 0D 04 89 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000189040D1060, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000189040D58C0, 16 bytes long.
 Data: < b  &#137;           > 00 62 0D 04 89 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000189040D1420, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000189040D55F0, 16 bytes long.
 Data: <Ha  &#137;           > 48 61 0D 04 89 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000189040D5BE0, 16 bytes long.
 Data: < a  &#137;           > 20 61 0D 04 89 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000189040D5190, 16 bytes long.
 Data: <&#248;`  &#137;           > F8 60 0D 04 89 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000189040D5140, 16 bytes long.
 Data: <&#208;`  &#137;           > D0 60 0D 04 89 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000189040D57D0, 16 bytes long.
 Data: <&#168;`  &#137;           > A8 60 0D 04 89 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000189040D5A50, 16 bytes long.
 Data: < `  &#137;           > 80 60 0D 04 89 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000189040D5960, 16 bytes long.
 Data: < F  &#137;           > 00 46 0D 04 89 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000189040D4600, 40 bytes long.
 Data: <`Y  &#137;    &#173;&#211; &#137;   > 60 59 0D 04 89 01 00 00 80 AD D3 05 89 01 00 00 
{261} normal block at 0x00000189040D5FA0, 16 bytes long.
 Data: <``  &#137;           > 60 60 0D 04 89 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000189040D5690, 16 bytes long.
 Data: <8`  &#137;           > 38 60 0D 04 89 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000189040D0520, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000189040D52D0, 16 bytes long.
 Data: < `  &#137;           > 10 60 0D 04 89 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000189040D6010, 992 bytes long.
 Data: <&#208;R  &#137;       &#137;   > D0 52 0D 04 89 01 00 00 20 05 0D 04 89 01 00 00 
{93} normal block at 0x00000189040D10C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000189040CD8D0, 16 bytes long.
 Data: <&#176;   &#137;           > B0 03 0D 04 89 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000189040D03B0, 40 bytes long.
 Data: <&#208;&#216;  &#137;   &#192;   &#137;   > D0 D8 0C 04 89 01 00 00 C0 10 0D 04 89 01 00 00 
{70} normal block at 0x00000189040CDAB0, 16 bytes long.
 Data: < &#234;M$&#246;           > 80 EA 4D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000189040CD6A0, 16 bytes long.
 Data: <@&#233;M$&#246;           > 40 E9 4D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000189040CDBA0, 16 bytes long.
 Data: <&#248;WJ$&#246;           > F8 57 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000189040CD240, 16 bytes long.
 Data: <&#216;WJ$&#246;           > D8 57 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000189040CD1F0, 16 bytes long.
 Data: <P J$&#246;           > 50 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000189040CD3D0, 16 bytes long.
 Data: <0 J$&#246;           > 30 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000189040CD2E0, 16 bytes long.
 Data: <&#224; J$&#246;           > E0 02 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000189040CCE80, 16 bytes long.
 Data: <  J$&#246;           > 10 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000189040CCED0, 16 bytes long.
 Data: <p J$&#246;           > 70 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000189040CD150, 16 bytes long.
 Data: < &#192;H$&#246;           > 18 C0 48 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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