Task 38607310

Name MCL1_A24_A14_r0_1-QUICO_ATM_OpenFF_MCL1-0-6-RND5585_2
Workunit 31560347
Created 14 Apr 2026, 9:11:29 UTC
Sent 14 Apr 2026, 9:11:45 UTC
Report deadline 19 Apr 2026, 9:11:45 UTC
Received 14 Apr 2026, 20:35:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644265
Run time 2 hours 13 min 7 sec
CPU time 2 hours 13 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,073.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 439.73 MB
Peak swap size 6.53 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:18:33 (48288): wrapper (7.9.26016): starting
14:18:33 (48288): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
run.bat
run.sh
14:18:34 (48288): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:18:34 (48288): 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
16:30:37 (48288): C:/Windows/system32/cmd.exe exited; CPU time 7987.421875
16:30:37 (48288): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 159154775 bytes.
Dumping objects ->
{3835593} normal block at 0x000002B4876410E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835582} normal block at 0x000002B4876405F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835571} normal block at 0x000002B487641380, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835560} normal block at 0x000002B4858E66E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x000002B4858E6590, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835518} normal block at 0x000002B4876B5670, 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) : {3835505} normal block at 0x000002B4858DD4D0, 8 bytes long.
 Data: <  &#226;&#133;&#180;   > 00 00 E2 85 B4 02 00 00 
{3833967} normal block at 0x000002B4858DD480, 8 bytes long.
 Data: <&#160;Fq&#135;&#180;   > A0 46 71 87 B4 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002B4858D1560, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002B4858D2600, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002B4858E6A20, 16 bytes long.
 Data: < }&#142;&#133;&#180;           > 08 7D 8E 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002B4858E6D40, 16 bytes long.
 Data: <&#224;|&#142;&#133;&#180;           > E0 7C 8E 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002B4858E05B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002B4858E76A0, 16 bytes long.
 Data: <&#184;|&#142;&#133;&#180;           > B8 7C 8E 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B4858E78D0, 16 bytes long.
 Data: < |&#142;&#133;&#180;           > 90 7C 8E 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B4858E7920, 16 bytes long.
 Data: <h|&#142;&#133;&#180;           > 68 7C 8E 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B4858E77E0, 16 bytes long.
 Data: <@|&#142;&#133;&#180;           > 40 7C 8E 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B4858E60C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002B4858E75B0, 16 bytes long.
 Data: < &#244;&#140;&#133;&#180;           > 08 F4 8C 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B4858E0430, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002B4858E7060, 16 bytes long.
 Data: <&#224;&#243;&#140;&#133;&#180;           > E0 F3 8C 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B4858E7560, 16 bytes long.
 Data: <&#184;&#243;&#140;&#133;&#180;           > B8 F3 8C 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B4858E7470, 16 bytes long.
 Data: < &#243;&#140;&#133;&#180;           > 90 F3 8C 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B4858E7420, 16 bytes long.
 Data: <h&#243;&#140;&#133;&#180;           > 68 F3 8C 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B4858E7830, 16 bytes long.
 Data: <@&#243;&#140;&#133;&#180;           > 40 F3 8C 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B4858E7740, 16 bytes long.
 Data: < &#243;&#140;&#133;&#180;           > 18 F3 8C 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B4858DFD70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002B4858E73D0, 16 bytes long.
 Data: <&#240;&#242;&#140;&#133;&#180;           > F0 F2 8C 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B4858CF2F0, 320 bytes long.
 Data: <&#208;s&#142;&#133;&#180;   p&#253; &#133;&#180;   > D0 73 8E 85 B4 02 00 00 70 FD 8D 85 B4 02 00 00 
{279} normal block at 0x000002B4858E7330, 16 bytes long.
 Data: < |&#142;&#133;&#180;           > 20 7C 8E 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B4858E7510, 16 bytes long.
 Data: <&#248;{&#142;&#133;&#180;           > F8 7B 8E 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B4858DFAD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002B4858E74C0, 16 bytes long.
 Data: <&#208;{&#142;&#133;&#180;           > D0 7B 8E 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B4858DFF50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002B4858E6E80, 16 bytes long.
 Data: < {&#142;&#133;&#180;           > 18 7B 8E 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B4858E7010, 16 bytes long.
 Data: <&#240;z&#142;&#133;&#180;           > F0 7A 8E 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B4858E6FC0, 16 bytes long.
 Data: <&#200;z&#142;&#133;&#180;           > C8 7A 8E 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B4858E7290, 16 bytes long.
 Data: <&#160;z&#142;&#133;&#180;           > A0 7A 8E 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B4858E7240, 16 bytes long.
 Data: <xz&#142;&#133;&#180;           > 78 7A 8E 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B4858E6CA0, 16 bytes long.
 Data: <Pz&#142;&#133;&#180;           > 50 7A 8E 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B4858E6BB0, 16 bytes long.
 Data: <@d&#142;&#133;&#180;           > 40 64 8E 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B4858E6440, 40 bytes long.
 Data: <&#176;k&#142;&#133;&#180;   pVk&#135;&#180;   > B0 6B 8E 85 B4 02 00 00 70 56 6B 87 B4 02 00 00 
{265} normal block at 0x000002B4858E6F20, 16 bytes long.
 Data: <0z&#142;&#133;&#180;           > 30 7A 8E 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B4858E6C00, 16 bytes long.
 Data: < z&#142;&#133;&#180;           > 08 7A 8E 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B4858DFEF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002B4858E6CF0, 16 bytes long.
 Data: <&#224;y&#142;&#133;&#180;           > E0 79 8E 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B4858E79E0, 992 bytes long.
 Data: <&#240;l&#142;&#133;&#180;   &#240;&#254; &#133;&#180;   > F0 6C 8E 85 B4 02 00 00 F0 FE 8D 85 B4 02 00 00 
{97} normal block at 0x000002B4858DF890, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002B4858DDCA0, 16 bytes long.
 Data: <P`&#142;&#133;&#180;           > 50 60 8E 85 B4 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002B4858E6050, 40 bytes long.
 Data: <&#160;&#220; &#133;&#180;    &#248; &#133;&#180;   > A0 DC 8D 85 B4 02 00 00 90 F8 8D 85 B4 02 00 00 
{74} normal block at 0x000002B4858DE3D0, 16 bytes long.
 Data: < &#234;&#211;C&#247;           > 80 EA D3 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002B4858DDED0, 16 bytes long.
 Data: <@&#233;&#211;C&#247;           > 40 E9 D3 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002B4858DDA20, 16 bytes long.
 Data: <&#248;W&#208;C&#247;           > F8 57 D0 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B4858DE240, 16 bytes long.
 Data: <&#216;W&#208;C&#247;           > D8 57 D0 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B4858DDE80, 16 bytes long.
 Data: <P &#208;C&#247;           > 50 04 D0 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B4858DDAC0, 16 bytes long.
 Data: <0 &#208;C&#247;           > 30 04 D0 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B4858DE150, 16 bytes long.
 Data: <&#224; &#208;C&#247;           > E0 02 D0 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B4858DD980, 16 bytes long.
 Data: <  &#208;C&#247;           > 10 04 D0 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B4858DDE30, 16 bytes long.
 Data: <p &#208;C&#247;           > 70 04 D0 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B4858DE1F0, 16 bytes long.
 Data: < &#192;&#206;C&#247;           > 18 C0 CE 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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