Task 38608593

Name MCL1_A38_A24_r0_5-QUICO_ATM_OpenFF_MCL1-1-6-RND0397_1
Workunit 31561752
Created 14 Apr 2026, 17:07:52 UTC
Sent 14 Apr 2026, 17:08:01 UTC
Report deadline 19 Apr 2026, 17:08:01 UTC
Received 14 Apr 2026, 21:53:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617738
Run time 4 hours 45 min 37 sec
CPU time 4 hours 47 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,213.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 5.01 GB
Peak swap size 6.43 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:09:10 (6540): wrapper (7.9.26016): starting
12:09:10 (6540): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A24_0.pdb
QB_A38_A24_0.xml
QB_A38_A24.inpcrd
QB_A38_A24_input.yaml
QB_A38_A24.pdb
QB_A38_A24.prmtop
QB_A38_A24_sys.xml
run.bat
run.sh
12:09:11 (6540): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:09:11 (6540): 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\1\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\1\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
16:52:39 (6540): C:/Windows/system32/cmd.exe exited; CPU time 17258.921875
16:52:39 (6540): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 212957047 bytes.
Dumping objects ->
{3835250} normal block at 0x00000285938FACE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x00000285938FADC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x00000285938FAB90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x00000285938D5440, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x00000285938D53D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x000002859551B170, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x000002859552EC90, 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) : {3835161} normal block at 0x00000285938CDBF0, 8 bytes long.
 Data: <  &#213;&#147;&#133;   > 00 00 D5 93 85 02 00 00 
{3834554} normal block at 0x000002859552F370, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x00000285938CDCE0, 8 bytes long.
 Data: <@&#218;&#139;&#147;&#133;   > 40 DA 8B 93 85 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000285938C16F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000285938C20D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000285938D6980, 16 bytes long.
 Data: <Ho &#147;&#133;           > 48 6F 8D 93 85 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000285938D5D50, 16 bytes long.
 Data: < o &#147;&#133;           > 20 6F 8D 93 85 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000285938CFCD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000285938D6700, 16 bytes long.
 Data: <&#248;n &#147;&#133;           > F8 6E 8D 93 85 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000285938D6890, 16 bytes long.
 Data: <&#208;n &#147;&#133;           > D0 6E 8D 93 85 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000285938D6430, 16 bytes long.
 Data: <&#168;n &#147;&#133;           > A8 6E 8D 93 85 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000285938D5CB0, 16 bytes long.
 Data: < n &#147;&#133;           > 80 6E 8D 93 85 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000285938D5050, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000285938D6160, 16 bytes long.
 Data: < &#245;&#139;&#147;&#133;           > 98 F5 8B 93 85 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000285938CF970, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000285938D5C60, 16 bytes long.
 Data: <p&#245;&#139;&#147;&#133;           > 70 F5 8B 93 85 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000285938D64D0, 16 bytes long.
 Data: <H&#245;&#139;&#147;&#133;           > 48 F5 8B 93 85 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000285938D6110, 16 bytes long.
 Data: < &#245;&#139;&#147;&#133;           > 20 F5 8B 93 85 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000285938D6B10, 16 bytes long.
 Data: <&#248;&#244;&#139;&#147;&#133;           > F8 F4 8B 93 85 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000285938D6B60, 16 bytes long.
 Data: <&#208;&#244;&#139;&#147;&#133;           > D0 F4 8B 93 85 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000285938D6570, 16 bytes long.
 Data: <&#168;&#244;&#139;&#147;&#133;           > A8 F4 8B 93 85 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000285938D0390, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x00000285938D6930, 16 bytes long.
 Data: < &#244;&#139;&#147;&#133;           > 80 F4 8B 93 85 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000285938BF480, 320 bytes long.
 Data: <0i &#147;&#133;      &#147;&#133;   > 30 69 8D 93 85 02 00 00 90 03 8D 93 85 02 00 00 
{276} normal block at 0x00000285938D6610, 16 bytes long.
 Data: <`n &#147;&#133;           > 60 6E 8D 93 85 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000285938D63E0, 16 bytes long.
 Data: <8n &#147;&#133;           > 38 6E 8D 93 85 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000285938CFA30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000285938D5D00, 16 bytes long.
 Data: < n &#147;&#133;           > 10 6E 8D 93 85 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000285938CF910, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000285938D6A20, 16 bytes long.
 Data: <Xm &#147;&#133;           > 58 6D 8D 93 85 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000285938D69D0, 16 bytes long.
 Data: <0m &#147;&#133;           > 30 6D 8D 93 85 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000285938D6A70, 16 bytes long.
 Data: < m &#147;&#133;           > 08 6D 8D 93 85 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000285938D6390, 16 bytes long.
 Data: <&#224;l &#147;&#133;           > E0 6C 8D 93 85 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000285938D6AC0, 16 bytes long.
 Data: <&#184;l &#147;&#133;           > B8 6C 8D 93 85 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000285938D6340, 16 bytes long.
 Data: < l &#147;&#133;           > 90 6C 8D 93 85 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000285938D68E0, 16 bytes long.
 Data: < U &#147;&#133;           > 90 55 8D 93 85 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000285938D5590, 40 bytes long.
 Data: <&#224;h &#147;&#133;   p&#177;Q&#149;&#133;   > E0 68 8D 93 85 02 00 00 70 B1 51 95 85 02 00 00 
{262} normal block at 0x00000285938D5E90, 16 bytes long.
 Data: <pl &#147;&#133;           > 70 6C 8D 93 85 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000285938D6BB0, 16 bytes long.
 Data: <Hl &#147;&#133;           > 48 6C 8D 93 85 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000285938CFBB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000285938D6660, 16 bytes long.
 Data: < l &#147;&#133;           > 20 6C 8D 93 85 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000285938D6C20, 992 bytes long.
 Data: <`f &#147;&#133;   &#176;&#251;&#140;&#147;&#133;   > 60 66 8D 93 85 02 00 00 B0 FB 8C 93 85 02 00 00 
{94} normal block at 0x00000285938CFB50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000285938CE230, 16 bytes long.
 Data: <&#224;V &#147;&#133;           > E0 56 8D 93 85 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000285938D56E0, 40 bytes long.
 Data: <0&#226;&#140;&#147;&#133;   P&#251;&#140;&#147;&#133;   > 30 E2 8C 93 85 02 00 00 50 FB 8C 93 85 02 00 00 
{71} normal block at 0x00000285938CD600, 16 bytes long.
 Data: < &#234;;k&#247;           > 80 EA 3B 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000285938CD5B0, 16 bytes long.
 Data: <@&#233;;k&#247;           > 40 E9 3B 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000285938CDC90, 16 bytes long.
 Data: <&#248;W8k&#247;           > F8 57 38 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000285938CE1E0, 16 bytes long.
 Data: <&#216;W8k&#247;           > D8 57 38 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000285938CD560, 16 bytes long.
 Data: <P 8k&#247;           > 50 04 38 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000285938CDB00, 16 bytes long.
 Data: <0 8k&#247;           > 30 04 38 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000285938CD9C0, 16 bytes long.
 Data: <&#224; 8k&#247;           > E0 02 38 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000285938CD6F0, 16 bytes long.
 Data: <  8k&#247;           > 10 04 38 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000285938CE140, 16 bytes long.
 Data: <p 8k&#247;           > 70 04 38 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000285938CDF10, 16 bytes long.
 Data: < &#192;6k&#247;           > 18 C0 36 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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