Task 38613435

Name MCL1_A37_A32_r0_2-QUICO_ATM_OpenFF_MCL1-5-6-RND3690_0
Workunit 31565917
Created 16 Apr 2026, 20:01:10 UTC
Sent 16 Apr 2026, 20:01:14 UTC
Report deadline 21 Apr 2026, 20:01:14 UTC
Received 17 Apr 2026, 13:27:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651994
Run time 3 hours 12 min 58 sec
CPU time 3 hours 12 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 491.70 MB
Peak swap size 12.69 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:56:18 (44496): wrapper (7.9.26016): starting
11:56:18 (44496): 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
11:56:19 (44496): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:56:19 (44496): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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
15:24:57 (44496): C:/Windows/system32/cmd.exe exited; CPU time 11578.765625
15:24:57 (44496): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 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: 423015517 bytes.
Dumping objects ->
{3835556} normal block at 0x0000021284574CD0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835545} normal block at 0x00000212862F0CF0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835534} normal block at 0x00000212862F22B0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835523} normal block at 0x00000212862F1050, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835512} normal block at 0x00000212862F1E90, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835481} normal block at 0x0000021284574AA0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835470} normal block at 0x00000212845DA890, 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) : {3835467} normal block at 0x000002128456D9B0, 8 bytes long.
 Data: <   &#132;    > 00 00 98 84 12 02 00 00 
{3834691} normal block at 0x00000212845DA210, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002128456D5A0, 8 bytes long.
 Data: < &#215;U&#132;    > 10 D7 55 84 12 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000021284561280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021284562730, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000021284576190, 16 bytes long.
 Data: < fW&#132;            > 18 66 57 84 12 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021284576140, 16 bytes long.
 Data: <&#240;eW&#132;            > F0 65 57 84 12 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021284570B60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000021284575DD0, 16 bytes long.
 Data: <&#200;eW&#132;            > C8 65 57 84 12 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021284575D30, 16 bytes long.
 Data: <&#160;eW&#132;            > A0 65 57 84 12 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021284575BF0, 16 bytes long.
 Data: <xeW&#132;            > 78 65 57 84 12 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000212845760F0, 16 bytes long.
 Data: <PeW&#132;            > 50 65 57 84 12 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021284574C60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000021284575BA0, 16 bytes long.
 Data: <H V&#132;            > 48 07 56 84 12 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000212845711C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000212845756F0, 16 bytes long.
 Data: <  V&#132;            > 20 07 56 84 12 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000212845760A0, 16 bytes long.
 Data: <&#248; V&#132;            > F8 06 56 84 12 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021284575420, 16 bytes long.
 Data: <&#208; V&#132;            > D0 06 56 84 12 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000212845758D0, 16 bytes long.
 Data: <&#168; V&#132;            > A8 06 56 84 12 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021284576050, 16 bytes long.
 Data: <  V&#132;            > 80 06 56 84 12 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021284575600, 16 bytes long.
 Data: <X V&#132;            > 58 06 56 84 12 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000212845708C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000021284575D80, 16 bytes long.
 Data: <0 V&#132;            > 30 06 56 84 12 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021284560630, 320 bytes long.
 Data: < ]W&#132;    &#192; W&#132;    > 80 5D 57 84 12 02 00 00 C0 08 57 84 12 02 00 00 
{277} normal block at 0x0000021284576000, 16 bytes long.
 Data: <0eW&#132;            > 30 65 57 84 12 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021284575A60, 16 bytes long.
 Data: < eW&#132;            > 08 65 57 84 12 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021284571040, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000021284575B00, 16 bytes long.
 Data: <&#224;dW&#132;            > E0 64 57 84 12 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021284570F20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000021284575FB0, 16 bytes long.
 Data: <(dW&#132;            > 28 64 57 84 12 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021284575A10, 16 bytes long.
 Data: < dW&#132;            > 00 64 57 84 12 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021284575E70, 16 bytes long.
 Data: <&#216;cW&#132;            > D8 63 57 84 12 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021284575C90, 16 bytes long.
 Data: <&#176;cW&#132;            > B0 63 57 84 12 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021284575880, 16 bytes long.
 Data: < cW&#132;            > 88 63 57 84 12 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021284575330, 16 bytes long.
 Data: <`cW&#132;            > 60 63 57 84 12 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021284575830, 16 bytes long.
 Data: <0JW&#132;            > 30 4A 57 84 12 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021284574A30, 40 bytes long.
 Data: <0XW&#132;    &#160;JW&#132;    > 30 58 57 84 12 02 00 00 A0 4A 57 84 12 02 00 00 
{263} normal block at 0x00000212845753D0, 16 bytes long.
 Data: <@cW&#132;            > 40 63 57 84 12 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021284575AB0, 16 bytes long.
 Data: < cW&#132;            > 18 63 57 84 12 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021284570B00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000021284575F60, 16 bytes long.
 Data: <&#240;bW&#132;            > F0 62 57 84 12 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000212845762F0, 992 bytes long.
 Data: <`_W&#132;      W&#132;    > 60 5F 57 84 12 02 00 00 00 0B 57 84 12 02 00 00 
{95} normal block at 0x0000021284570F80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002128456D280, 16 bytes long.
 Data: <P&#238;U&#132;            > 50 EE 55 84 12 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002128455EE50, 40 bytes long.
 Data: < &#210;V&#132;      W&#132;    > 80 D2 56 84 12 02 00 00 80 0F 57 84 12 02 00 00 
{72} normal block at 0x000002128456D230, 16 bytes long.
 Data: < &#234;&#251;&#241;&#247;           > 80 EA FB F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002128456DD20, 16 bytes long.
 Data: <@&#233;&#251;&#241;&#247;           > 40 E9 FB F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002128456D910, 16 bytes long.
 Data: <&#248;W&#248;&#241;&#247;           > F8 57 F8 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002128456D780, 16 bytes long.
 Data: <&#216;W&#248;&#241;&#247;           > D8 57 F8 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002128456D2D0, 16 bytes long.
 Data: <P &#248;&#241;&#247;           > 50 04 F8 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002128456D960, 16 bytes long.
 Data: <0 &#248;&#241;&#247;           > 30 04 F8 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002128456D460, 16 bytes long.
 Data: <&#224; &#248;&#241;&#247;           > E0 02 F8 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002128456D000, 16 bytes long.
 Data: <  &#248;&#241;&#247;           > 10 04 F8 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002128456D4B0, 16 bytes long.
 Data: <p &#248;&#241;&#247;           > 70 04 F8 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002128456D0A0, 16 bytes long.
 Data: < &#192;&#246;&#241;&#247;           > 18 C0 F6 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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