Task 38610078

Name MCL1_A26_A08_r0_5-QUICO_ATM_OpenFF_MCL1-2-6-RND3115_1
Workunit 31562994
Created 15 Apr 2026, 6:04:59 UTC
Sent 15 Apr 2026, 6:05:17 UTC
Report deadline 20 Apr 2026, 6:05:17 UTC
Received 15 Apr 2026, 11:14:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 596957
Run time 3 hours 15 min 48 sec
CPU time 3 hours 15 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,957.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 451.31 MB
Peak swap size 5.01 GB
Peak disk usage 4.30 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
08:12:33 (6396): wrapper (7.9.26016): starting
08:12:33 (6396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
08:12:34 (6396): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:12:34 (6396): 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 'D:\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 'D:\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.
10:00:44 (2592): wrapper (7.9.26016): starting
10:00:44 (2592): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "D:\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
13:13:46 (2592): C:/Windows/system32/cmd.exe exited; CPU time 11743.328125
13:13:46 (2592): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 147394432 bytes.
Dumping objects ->
{3850013} normal block at 0x00000215FA0ECF80, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3850002} normal block at 0x00000215FA17FD30, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3849991} normal block at 0x00000215FA17F910, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3849980} normal block at 0x00000215FA17F5B0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3849969} normal block at 0x00000215FA180330, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3849938} normal block at 0x00000215F84E4C60, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3849927} normal block at 0x00000215F84DC560, 200 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) : {3849924} normal block at 0x00000215F84DA6F0, 8 bytes long.
 Data: <  H&#248;    > 00 00 48 F8 15 02 00 00 
{3849281} normal block at 0x00000215F84DC340, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848654} normal block at 0x00000215F84DB230, 8 bytes long.
 Data: <&#176;&#216;L&#248;    > B0 D8 4C F8 15 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000215F84D0B60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000215F84D22A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x00000215F84E56D0, 16 bytes long.
 Data: <&#216;gN&#248;            > D8 67 4E F8 15 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000215F84E55E0, 16 bytes long.
 Data: <&#176;gN&#248;            > B0 67 4E F8 15 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000215F84DFC10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x00000215F84E5590, 16 bytes long.
 Data: < gN&#248;            > 88 67 4E F8 15 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000215F84E5630, 16 bytes long.
 Data: <`gN&#248;            > 60 67 4E F8 15 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000215F84E63F0, 16 bytes long.
 Data: <8gN&#248;            > 38 67 4E F8 15 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000215F84E6350, 16 bytes long.
 Data: < gN&#248;            > 10 67 4E F8 15 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000215F84E4950, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x00000215F84E5680, 16 bytes long.
 Data: < &#244;L&#248;            > 08 F4 4C F8 15 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000215F84DFA90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x00000215F84E5CC0, 16 bytes long.
 Data: <&#224;&#243;L&#248;            > E0 F3 4C F8 15 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000215F84E6260, 16 bytes long.
 Data: <&#184;&#243;L&#248;            > B8 F3 4C F8 15 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000215F84E5C70, 16 bytes long.
 Data: < &#243;L&#248;            > 90 F3 4C F8 15 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000215F84E5B80, 16 bytes long.
 Data: <h&#243;L&#248;            > 68 F3 4C F8 15 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000215F84E6210, 16 bytes long.
 Data: <@&#243;L&#248;            > 40 F3 4C F8 15 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000215F84E61C0, 16 bytes long.
 Data: < &#243;L&#248;            > 18 F3 4C F8 15 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000215F84E0090, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x00000215F84E5B30, 16 bytes long.
 Data: <&#240;&#242;L&#248;            > F0 F2 4C F8 15 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000215F84CF2F0, 320 bytes long.
 Data: <0[N&#248;      N&#248;    > 30 5B 4E F8 15 02 00 00 90 00 4E F8 15 02 00 00 
{281} normal block at 0x00000215F84E5D10, 16 bytes long.
 Data: <&#240;fN&#248;            > F0 66 4E F8 15 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000215F84E5F40, 16 bytes long.
 Data: <&#200;fN&#248;            > C8 66 4E F8 15 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000215F84DF610, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x00000215F84E5860, 16 bytes long.
 Data: <&#160;fN&#248;            > A0 66 4E F8 15 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000215F84DFA30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x00000215F84E63A0, 16 bytes long.
 Data: <&#232;eN&#248;            > E8 65 4E F8 15 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000215F84E5E50, 16 bytes long.
 Data: <&#192;eN&#248;            > C0 65 4E F8 15 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000215F84E6300, 16 bytes long.
 Data: < eN&#248;            > 98 65 4E F8 15 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000215F84E6170, 16 bytes long.
 Data: <peN&#248;            > 70 65 4E F8 15 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000215F84E6120, 16 bytes long.
 Data: <HeN&#248;            > 48 65 4E F8 15 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000215F84E5EF0, 16 bytes long.
 Data: < eN&#248;            > 20 65 4E F8 15 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000215F84E5BD0, 16 bytes long.
 Data: <&#192;IN&#248;            > C0 49 4E F8 15 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000215F84E49C0, 40 bytes long.
 Data: <&#208;[N&#248;    `LN&#248;    > D0 5B 4E F8 15 02 00 00 60 4C 4E F8 15 02 00 00 
{267} normal block at 0x00000215F84E5DB0, 16 bytes long.
 Data: < eN&#248;            > 00 65 4E F8 15 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000215F84E5FE0, 16 bytes long.
 Data: <&#216;dN&#248;            > D8 64 4E F8 15 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000215F84E0030, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x00000215F84E5AE0, 16 bytes long.
 Data: <&#176;dN&#248;            > B0 64 4E F8 15 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000215F84E64B0, 992 bytes long.
 Data: <&#224;ZN&#248;    0 N&#248;    > E0 5A 4E F8 15 02 00 00 30 00 4E F8 15 02 00 00 
{99} normal block at 0x00000215F84DF550, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x00000215F84DA600, 16 bytes long.
 Data: <&#160;JN&#248;            > A0 4A 4E F8 15 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x00000215F84E4AA0, 40 bytes long.
 Data: < &#166;M&#248;    P&#245;M&#248;    > 00 A6 4D F8 15 02 00 00 50 F5 4D F8 15 02 00 00 
{76} normal block at 0x00000215F84DABA0, 16 bytes long.
 Data: < &#234;1&#213;&#246;           > 80 EA 31 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000215F84DA8D0, 16 bytes long.
 Data: <@&#233;1&#213;&#246;           > 40 E9 31 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000215F84DB500, 16 bytes long.
 Data: <&#248;W.&#213;&#246;           > F8 57 2E D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000215F84DAB50, 16 bytes long.
 Data: <&#216;W.&#213;&#246;           > D8 57 2E D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000215F84DB0A0, 16 bytes long.
 Data: <P .&#213;&#246;           > 50 04 2E D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000215F84DB280, 16 bytes long.
 Data: <0 .&#213;&#246;           > 30 04 2E D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000215F84DA970, 16 bytes long.
 Data: <&#224; .&#213;&#246;           > E0 02 2E D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000215F84DB050, 16 bytes long.
 Data: <  .&#213;&#246;           > 10 04 2E D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000215F84DAE20, 16 bytes long.
 Data: <p .&#213;&#246;           > 70 04 2E D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000215F84DB370, 16 bytes long.
 Data: < &#192;,&#213;&#246;           > 18 C0 2C D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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