Task 38581018

Name PFKFB3_A03_A29_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND7866_0
Workunit 31545544
Created 12 Dec 2025, 10:30:36 UTC
Sent 12 Dec 2025, 10:30:42 UTC
Report deadline 17 Dec 2025, 10:30:42 UTC
Received 13 Dec 2025, 12:16:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631657
Run time 5 hours 48 min
CPU time 5 hours 48 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,070.88 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 790.86 MB
Peak swap size 11.52 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:15:11 (36700): wrapper (7.9.26016): starting
00:15:11 (36700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A29_0.pdb
QB_A03_A29_0.xml
QB_A03_A29_equil.pdb
QB_A03_A29.inpcrd
QB_A03_A29_input.yaml
QB_A03_A29_mdlambda.pdb
QB_A03_A29_min.pdb
QB_A03_A29_npt.pdb
QB_A03_A29.pdb
QB_A03_A29.prmtop
QB_A03_A29_sys.xml
QB_A03_A29_therm.pdb
run.bat
run.sh
00:15:27 (36700): Library/usr/bin/tar.exe exited; CPU time 0.062500
00:15:27 (36700): 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
06:04:13 (36700): C:/Windows/system32/cmd.exe exited; CPU time 20880.359375
06:04:13 (36700): 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: 446033199 bytes.
Dumping objects ->
{3835283} normal block at 0x000002D75546D680, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x000002D7536A4E10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000002D7536A4FD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835250} normal block at 0x000002D7536A4F60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000002D7536A4D30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835208} normal block at 0x000002D7554BAF30, 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) : {3835195} normal block at 0x000002D75369D920, 8 bytes long.
 Data: <  bS&#215;   > 00 00 62 53 D7 02 00 00 
{3833959} normal block at 0x000002D75369D1F0, 8 bytes long.
 Data: <0^QU&#215;   > 30 5E 51 55 D7 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002D753691AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002D75368F260, 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 0x000002D7536A6110, 16 bytes long.
 Data: <(ljS&#215;           > 28 6C 6A 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002D7536A6480, 16 bytes long.
 Data: < ljS&#215;           > 00 6C 6A 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D7536A1D10, 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 0x000002D7536A60C0, 16 bytes long.
 Data: <&#216;kjS&#215;           > D8 6B 6A 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D7536A6840, 16 bytes long.
 Data: <&#176;kjS&#215;           > B0 6B 6A 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D7536A6660, 16 bytes long.
 Data: < kjS&#215;           > 88 6B 6A 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002D7536A5D50, 16 bytes long.
 Data: <`kjS&#215;           > 60 6B 6A 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D7536A50B0, 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 0x000002D7536A6070, 16 bytes long.
 Data: <&#200; iS&#215;           > C8 15 69 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D7536A0E10, 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 0x000002D7536A5D00, 16 bytes long.
 Data: <&#160; iS&#215;           > A0 15 69 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D7536A6430, 16 bytes long.
 Data: <x iS&#215;           > 78 15 69 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D7536A5C60, 16 bytes long.
 Data: <P iS&#215;           > 50 15 69 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D7536A6610, 16 bytes long.
 Data: <( iS&#215;           > 28 15 69 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D7536A6890, 16 bytes long.
 Data: <  iS&#215;           > 00 15 69 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D7536A5E90, 16 bytes long.
 Data: <&#216; iS&#215;           > D8 14 69 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D7536A1110, 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 0x000002D7536A5C10, 16 bytes long.
 Data: <&#176; iS&#215;           > B0 14 69 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D7536914B0, 320 bytes long.
 Data: < \jS&#215;     jS&#215;   > 10 5C 6A 53 D7 02 00 00 10 11 6A 53 D7 02 00 00 
{275} normal block at 0x000002D7536A5990, 16 bytes long.
 Data: <@kjS&#215;           > 40 6B 6A 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D7536A65C0, 16 bytes long.
 Data: < kjS&#215;           > 18 6B 6A 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D7536A16B0, 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 0x000002D7536A6020, 16 bytes long.
 Data: <&#240;jjS&#215;           > F0 6A 6A 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D7536A1CB0, 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 0x000002D7536A5DA0, 16 bytes long.
 Data: <8jjS&#215;           > 38 6A 6A 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D7536A5B70, 16 bytes long.
 Data: < jjS&#215;           > 10 6A 6A 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D7536A5940, 16 bytes long.
 Data: <&#232;ijS&#215;           > E8 69 6A 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D7536A5A30, 16 bytes long.
 Data: <&#192;ijS&#215;           > C0 69 6A 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D7536A6520, 16 bytes long.
 Data: < ijS&#215;           > 98 69 6A 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D7536A66B0, 16 bytes long.
 Data: <pijS&#215;           > 70 69 6A 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D7536A6250, 16 bytes long.
 Data: <pRjS&#215;           > 70 52 6A 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D7536A5270, 40 bytes long.
 Data: <PbjS&#215;   0&#175;KU&#215;   > 50 62 6A 53 D7 02 00 00 30 AF 4B 55 D7 02 00 00 
{261} normal block at 0x000002D7536A5E40, 16 bytes long.
 Data: <PijS&#215;           > 50 69 6A 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D7536A64D0, 16 bytes long.
 Data: <(ijS&#215;           > 28 69 6A 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D7536A1C50, 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 0x000002D7536A5FD0, 16 bytes long.
 Data: < ijS&#215;           > 00 69 6A 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002D7536A6900, 992 bytes long.
 Data: <&#208;_jS&#215;   P jS&#215;   > D0 5F 6A 53 D7 02 00 00 50 1C 6A 53 D7 02 00 00 
{93} normal block at 0x000002D7536A0F90, 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 0x000002D75369DF60, 16 bytes long.
 Data: <&#192;&#226;hS&#215;           > C0 E2 68 53 D7 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002D75368E2C0, 40 bytes long.
 Data: <`&#223;iS&#215;     jS&#215;   > 60 DF 69 53 D7 02 00 00 90 0F 6A 53 D7 02 00 00 
{70} normal block at 0x000002D75369D4C0, 16 bytes long.
 Data: < &#234;K&#191;&#246;           > 80 EA 4B BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002D75369D8D0, 16 bytes long.
 Data: <@&#233;K&#191;&#246;           > 40 E9 4B BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D75369D1A0, 16 bytes long.
 Data: <&#248;WH&#191;&#246;           > F8 57 48 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D75369D880, 16 bytes long.
 Data: <&#216;WH&#191;&#246;           > D8 57 48 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D75369D830, 16 bytes long.
 Data: <P H&#191;&#246;           > 50 04 48 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D75369DA60, 16 bytes long.
 Data: <0 H&#191;&#246;           > 30 04 48 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D75369D510, 16 bytes long.
 Data: <&#224; H&#191;&#246;           > E0 02 48 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D75369D3D0, 16 bytes long.
 Data: <  H&#191;&#246;           > 10 04 48 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002D75369D7E0, 16 bytes long.
 Data: <p H&#191;&#246;           > 70 04 48 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D75369DD30, 16 bytes long.
 Data: < &#192;F&#191;&#246;           > 18 C0 46 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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