Task 38609482

Name MCL1_A20_A09_r0_5-QUICO_ATM_OpenFF_MCL1-2-6-RND1159_1
Workunit 31562526
Created 15 Apr 2026, 0:02:12 UTC
Sent 15 Apr 2026, 0:02:17 UTC
Report deadline 20 Apr 2026, 0:02:17 UTC
Received 16 Apr 2026, 20:44:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 563109
Run time 5 hours 45 min 53 sec
CPU time 5 hours 0 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,157.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 434.70 MB
Peak swap size 1.94 GB
Peak disk usage 3.43 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:00:57 (5832): wrapper (7.9.26016): starting
09:00:58 (5832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
09:01:00 (5832): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:01:00 (5832): 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\5\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\5\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
14:44:13 (5832): C:/Windows/system32/cmd.exe exited; CPU time 18016.843750
14:44:13 (5832): 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: 204451179 bytes.
Dumping objects ->
{3835252} normal block at 0x000001D12BDF4AC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x000001D12BDF5620, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000001D12BDF4C10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835219} normal block at 0x000001D12BDF4F90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001D12BDF5070, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835177} normal block at 0x000001D12BCDB3C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x000001D12A252AB0, 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) : {3835162} normal block at 0x000001D12A247050, 8 bytes long.
 Data: <  &#173;+&#209;   > 00 00 AD 2B D1 01 00 00 
{3834555} normal block at 0x000001D12A252260, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001D12A246330, 8 bytes long.
 Data: < W&#223;+&#209;   > 00 57 DF 2B D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001D12A24FE40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D12A23ADB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001D12A2517E0, 16 bytes long.
 Data: <86%*&#209;           > 38 36 25 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D12A251560, 16 bytes long.
 Data: < 6%*&#209;           > 10 36 25 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D12A24C910, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001D12A251240, 16 bytes long.
 Data: <&#232;5%*&#209;           > E8 35 25 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D12A251510, 16 bytes long.
 Data: <&#192;5%*&#209;           > C0 35 25 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D12A2519C0, 16 bytes long.
 Data: < 5%*&#209;           > 98 35 25 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D12A250F20, 16 bytes long.
 Data: <p5%*&#209;           > 70 35 25 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D12A24B380, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001D12A251CE0, 16 bytes long.
 Data: <8&#194;$*&#209;           > 38 C2 24 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D12A24D030, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001D12A2511A0, 16 bytes long.
 Data: < &#194;$*&#209;           > 10 C2 24 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D12A250DE0, 16 bytes long.
 Data: <&#232;&#193;$*&#209;           > E8 C1 24 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D12A251830, 16 bytes long.
 Data: <&#192;&#193;$*&#209;           > C0 C1 24 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D12A251A10, 16 bytes long.
 Data: < &#193;$*&#209;           > 98 C1 24 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D12A250E30, 16 bytes long.
 Data: <p&#193;$*&#209;           > 70 C1 24 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D12A251970, 16 bytes long.
 Data: <H&#193;$*&#209;           > 48 C1 24 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D12A24C730, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x000001D12A251420, 16 bytes long.
 Data: < &#193;$*&#209;           > 20 C1 24 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D12A24C120, 320 bytes long.
 Data: <  %*&#209;   0&#199;$*&#209;   > 20 14 25 2A D1 01 00 00 30 C7 24 2A D1 01 00 00 
{268} normal block at 0x000001D12A251740, 16 bytes long.
 Data: <P5%*&#209;           > 50 35 25 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D12A2516F0, 16 bytes long.
 Data: <(5%*&#209;           > 28 35 25 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D12A24CF70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001D12A251330, 16 bytes long.
 Data: < 5%*&#209;           > 00 35 25 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D12A24C550, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001D12A251920, 16 bytes long.
 Data: <H4%*&#209;           > 48 34 25 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D12A251B00, 16 bytes long.
 Data: < 4%*&#209;           > 20 34 25 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D12A251C90, 16 bytes long.
 Data: <&#248;3%*&#209;           > F8 33 25 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D12A2514C0, 16 bytes long.
 Data: <&#208;3%*&#209;           > D0 33 25 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D12A2511F0, 16 bytes long.
 Data: <&#168;3%*&#209;           > A8 33 25 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D12A2512E0, 16 bytes long.
 Data: < 3%*&#209;           > 80 33 25 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D12A251470, 16 bytes long.
 Data: < &#179;$*&#209;           > 10 B3 24 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D12A24B310, 40 bytes long.
 Data: <p %*&#209;   &#192;&#179;&#205;+&#209;   > 70 14 25 2A D1 01 00 00 C0 B3 CD 2B D1 01 00 00 
{254} normal block at 0x000001D12A251150, 16 bytes long.
 Data: <`3%*&#209;           > 60 33 25 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D12A251AB0, 16 bytes long.
 Data: <83%*&#209;           > 38 33 25 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D12A24C610, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001D12A2510B0, 16 bytes long.
 Data: < 3%*&#209;           > 10 33 25 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001D12A253310, 992 bytes long.
 Data: <&#176; %*&#209;    &#198;$*&#209;   > B0 10 25 2A D1 01 00 00 10 C6 24 2A D1 01 00 00 
{86} normal block at 0x000001D12A24CC10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001D12A246BF0, 16 bytes long.
 Data: <&#192;&#177;$*&#209;           > C0 B1 24 2A D1 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001D12A24B1C0, 40 bytes long.
 Data: <&#240;k$*&#209;    &#204;$*&#209;   > F0 6B 24 2A D1 01 00 00 10 CC 24 2A D1 01 00 00 
{63} normal block at 0x000001D12A246B50, 16 bytes long.
 Data: < &#234;b&#139;&#247;           > 80 EA 62 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D12A2466F0, 16 bytes long.
 Data: <@&#233;b&#139;&#247;           > 40 E9 62 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D12A246E20, 16 bytes long.
 Data: <&#248;W_&#139;&#247;           > F8 57 5F 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D12A246470, 16 bytes long.
 Data: <&#216;W_&#139;&#247;           > D8 57 5F 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D12A246B00, 16 bytes long.
 Data: <P _&#139;&#247;           > 50 04 5F 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D12A247000, 16 bytes long.
 Data: <0 _&#139;&#247;           > 30 04 5F 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D12A246A10, 16 bytes long.
 Data: <&#224; _&#139;&#247;           > E0 02 5F 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D12A2466A0, 16 bytes long.
 Data: <  _&#139;&#247;           > 10 04 5F 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D12A246FB0, 16 bytes long.
 Data: <p _&#139;&#247;           > 70 04 5F 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001D12A2465B0, 16 bytes long.
 Data: < &#192;]&#139;&#247;           > 18 C0 5D 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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