Task 38607833

Name MCL1_A37_A32_r0_3-QUICO_ATM_OpenFF_MCL1-1-6-RND9534_0
Workunit 31561268
Created 14 Apr 2026, 14:05:06 UTC
Sent 14 Apr 2026, 14:05:13 UTC
Report deadline 19 Apr 2026, 14:05:13 UTC
Received 15 Apr 2026, 11:22:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 2 hours 6 min 31 sec
CPU time 2 hours 6 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 506.60 MB
Peak swap size 12.70 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:15:35 (4836): wrapper (7.9.26016): starting
05:15:35 (4836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A32_0.pdb
QB_A37_A32_0.xml
QB_A37_A32.inpcrd
QB_A37_A32_input.yaml
QB_A37_A32.pdb
QB_A37_A32.prmtop
QB_A37_A32_sys.xml
run.bat
run.sh
05:15:36 (4836): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:15:36 (4836): 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\33\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\33\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
07:21:10 (4836): C:/Windows/system32/cmd.exe exited; CPU time 7577.890625
07:21:10 (4836): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 137087131 bytes.
Dumping objects ->
{3835266} normal block at 0x000001E13AD34890, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000001E13AD34B30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x000001E13AD34820, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835233} normal block at 0x000001E13AD34AC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000001E13AD34C80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835191} normal block at 0x000001E13CB4AAC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000001E13AD9A3E0, 140 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) : {3835177} normal block at 0x000001E13AD2DB40, 8 bytes long.
 Data: <  &#208;:&#225;   > 00 00 D0 3A E1 01 00 00 
{3834559} normal block at 0x000001E13AD99BC0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001E13AD2D3C0, 8 bytes long.
 Data: < 6&#186;<&#225;   > 10 36 BA 3C E1 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001E13AD20F50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E13AD21CE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001E13AD35570, 16 bytes long.
 Data: < g&#211;:&#225;           > 18 67 D3 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E13AD356B0, 16 bytes long.
 Data: <&#240;f&#211;:&#225;           > F0 66 D3 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E13AD31370, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001E13AD354D0, 16 bytes long.
 Data: <&#200;f&#211;:&#225;           > C8 66 D3 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E13AD358E0, 16 bytes long.
 Data: <&#160;f&#211;:&#225;           > A0 66 D3 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E13AD35480, 16 bytes long.
 Data: <xf&#211;:&#225;           > 78 66 D3 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E13AD357A0, 16 bytes long.
 Data: <Pf&#211;:&#225;           > 50 66 D3 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E13AD34970, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001E13AD36330, 16 bytes long.
 Data: <&#200;&#241;&#209;:&#225;           > C8 F1 D1 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E13AD30CB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001E13AD35FC0, 16 bytes long.
 Data: <&#160;&#241;&#209;:&#225;           > A0 F1 D1 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E13AD35750, 16 bytes long.
 Data: <x&#241;&#209;:&#225;           > 78 F1 D1 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E13AD35B60, 16 bytes long.
 Data: <P&#241;&#209;:&#225;           > 50 F1 D1 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E13AD362E0, 16 bytes long.
 Data: <(&#241;&#209;:&#225;           > 28 F1 D1 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E13AD35C50, 16 bytes long.
 Data: < &#241;&#209;:&#225;           > 00 F1 D1 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E13AD35AC0, 16 bytes long.
 Data: <&#216;&#240;&#209;:&#225;           > D8 F0 D1 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E13AD30D10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001E13AD35430, 16 bytes long.
 Data: <&#176;&#240;&#209;:&#225;           > B0 F0 D1 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E13AD1F0B0, 320 bytes long.
 Data: <0T&#211;:&#225;     &#211;:&#225;   > 30 54 D3 3A E1 01 00 00 10 0D D3 3A E1 01 00 00 
{272} normal block at 0x000001E13AD361F0, 16 bytes long.
 Data: <0f&#211;:&#225;           > 30 66 D3 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E13AD35E30, 16 bytes long.
 Data: < f&#211;:&#225;           > 08 66 D3 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E13AD30B90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001E13AD35D90, 16 bytes long.
 Data: <&#224;e&#211;:&#225;           > E0 65 D3 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E13AD30AD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001E13AD36380, 16 bytes long.
 Data: <(e&#211;:&#225;           > 28 65 D3 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E13AD36150, 16 bytes long.
 Data: < e&#211;:&#225;           > 00 65 D3 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E13AD35930, 16 bytes long.
 Data: <&#216;d&#211;:&#225;           > D8 64 D3 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E13AD35DE0, 16 bytes long.
 Data: <&#176;d&#211;:&#225;           > B0 64 D3 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E13AD35840, 16 bytes long.
 Data: < d&#211;:&#225;           > 88 64 D3 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E13AD360B0, 16 bytes long.
 Data: <`d&#211;:&#225;           > 60 64 D3 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E13AD361A0, 16 bytes long.
 Data: <`F&#211;:&#225;           > 60 46 D3 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E13AD34660, 40 bytes long.
 Data: <&#160;a&#211;:&#225;   &#192;&#170;&#180;<&#225;   > A0 61 D3 3A E1 01 00 00 C0 AA B4 3C E1 01 00 00 
{258} normal block at 0x000001E13AD35660, 16 bytes long.
 Data: <@d&#211;:&#225;           > 40 64 D3 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E13AD36100, 16 bytes long.
 Data: < d&#211;:&#225;           > 18 64 D3 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E13AD30890, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001E13AD35CA0, 16 bytes long.
 Data: <&#240;c&#211;:&#225;           > F0 63 D3 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E13AD363F0, 992 bytes long.
 Data: <&#160;\&#211;:&#225;     &#211;:&#225;   > A0 5C D3 3A E1 01 00 00 90 08 D3 3A E1 01 00 00 
{90} normal block at 0x000001E13AD30D70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001E13AD2D820, 16 bytes long.
 Data: < &#198;&#209;:&#225;           > 90 C6 D1 3A E1 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001E13AD1C690, 40 bytes long.
 Data: < &#216;&#210;:&#225;   p &#211;:&#225;   > 20 D8 D2 3A E1 01 00 00 70 0D D3 3A E1 01 00 00 
{67} normal block at 0x000001E13AD2DBE0, 16 bytes long.
 Data: < &#234;&#217;&#213;&#247;           > 80 EA D9 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E13AD2D2D0, 16 bytes long.
 Data: <@&#233;&#217;&#213;&#247;           > 40 E9 D9 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E13AD2D280, 16 bytes long.
 Data: <&#248;W&#214;&#213;&#247;           > F8 57 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E13AD2D960, 16 bytes long.
 Data: <&#216;W&#214;&#213;&#247;           > D8 57 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E13AD2D370, 16 bytes long.
 Data: <P &#214;&#213;&#247;           > 50 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E13AD2D550, 16 bytes long.
 Data: <0 &#214;&#213;&#247;           > 30 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E13AD2DD70, 16 bytes long.
 Data: <&#224; &#214;&#213;&#247;           > E0 02 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E13AD2D500, 16 bytes long.
 Data: <  &#214;&#213;&#247;           > 10 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E13AD2D1E0, 16 bytes long.
 Data: <p &#214;&#213;&#247;           > 70 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E13AD2D190, 16 bytes long.
 Data: < &#192;&#212;&#213;&#247;           > 18 C0 D4 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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