Task 38603208

Name MCL1_A41_A16_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND3955_0
Workunit 31557505
Created 10 Apr 2026, 13:51:50 UTC
Sent 10 Apr 2026, 13:51:57 UTC
Report deadline 15 Apr 2026, 13:51:57 UTC
Received 10 Apr 2026, 16:26:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650137
Run time 2 hours 25 min 5 sec
CPU time 2 hours 25 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,206.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 497.77 MB
Peak swap size 9.54 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:02:03 (43632): wrapper (7.9.26016): starting
09:02:03 (43632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A16_0.pdb
QB_A41_A16_0.xml
QB_A41_A16.inpcrd
QB_A41_A16_input.yaml
QB_A41_A16.pdb
QB_A41_A16.prmtop
QB_A41_A16_sys.xml
run.bat
run.sh
09:02:05 (43632): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:02:05 (43632): 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:\Data\BOINC\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:\Data\BOINC\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
11:25:40 (43632): C:/Windows/system32/cmd.exe exited; CPU time 8705.406250
11:25:40 (43632): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 172204371 bytes.
Dumping objects ->
{3835521} normal block at 0x0000021503866820, 48 bytes long.
 Data: <PATH=C:\Data\BOI> 50 41 54 48 3D 43 3A 5C 44 61 74 61 5C 42 4F 49 
{3835510} normal block at 0x00000215065C71B0, 32 bytes long.
 Data: <HOME=C:\Data\BOI> 48 4F 4D 45 3D 43 3A 5C 44 61 74 61 5C 42 4F 49 
{3835499} normal block at 0x00000215065C6AF0, 32 bytes long.
 Data: <TMP=C:\Data\BOIN> 54 4D 50 3D 43 3A 5C 44 61 74 61 5C 42 4F 49 4E 
{3835488} normal block at 0x00000215065C79F0, 32 bytes long.
 Data: <TEMP=C:\Data\BOI> 54 45 4D 50 3D 43 3A 5C 44 61 74 61 5C 42 4F 49 
{3835477} normal block at 0x00000215065C7C30, 32 bytes long.
 Data: <TMPDIR=C:\Data\B> 54 4D 50 44 49 52 3D 43 3A 5C 44 61 74 61 5C 42 
{3835446} normal block at 0x0000021503866DD0, 48 bytes long.
 Data: <PATH=C:\Data\BOI> 50 41 54 48 3D 43 3A 5C 44 61 74 61 5C 42 4F 49 
..\api\boinc_api.cpp(309) : {3835433} normal block at 0x000002150385C1B0, 8 bytes long.
 Data: <  &#197;     > 00 00 C5 03 15 02 00 00 
{3833959} normal block at 0x000002150385C700, 8 bytes long.
 Data: <&#208;&#162;V     > D0 A2 56 06 15 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021503852D60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000215038546D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000215038672E0, 16 bytes long.
 Data: <&#216;&#132;&#134;             > D8 84 86 03 15 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000215038675B0, 16 bytes long.
 Data: <&#176;&#132;&#134;             > B0 84 86 03 15 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000215038622D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000215038680A0, 16 bytes long.
 Data: < &#132;&#134;             > 88 84 86 03 15 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021503867E70, 16 bytes long.
 Data: <`&#132;&#134;             > 60 84 86 03 15 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021503868000, 16 bytes long.
 Data: <8&#132;&#134;             > 38 84 86 03 15 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021503867E20, 16 bytes long.
 Data: < &#132;&#134;             > 10 84 86 03 15 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021503866AC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000021503867830, 16 bytes long.
 Data: <x;&#133;             > 78 3B 85 03 15 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021503862270, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000021503867380, 16 bytes long.
 Data: <P;&#133;             > 50 3B 85 03 15 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000215038677E0, 16 bytes long.
 Data: <(;&#133;             > 28 3B 85 03 15 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021503867880, 16 bytes long.
 Data: < ;&#133;             > 00 3B 85 03 15 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000215038674C0, 16 bytes long.
 Data: <&#216;:&#133;             > D8 3A 85 03 15 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021503868050, 16 bytes long.
 Data: <&#176;:&#133;             > B0 3A 85 03 15 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021503867560, 16 bytes long.
 Data: < :&#133;             > 88 3A 85 03 15 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021503861F70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000021503867790, 16 bytes long.
 Data: <`:&#133;             > 60 3A 85 03 15 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021503853A60, 320 bytes long.
 Data: < w&#134;     p &#134;     > 90 77 86 03 15 02 00 00 70 1F 86 03 15 02 00 00 
{275} normal block at 0x00000215038673D0, 16 bytes long.
 Data: <&#240;&#131;&#134;             > F0 83 86 03 15 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000215038676F0, 16 bytes long.
 Data: <&#200;&#131;&#134;             > C8 83 86 03 15 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000215038621B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000021503867970, 16 bytes long.
 Data: <&#160;&#131;&#134;             > A0 83 86 03 15 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000215038619D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000021503867DD0, 16 bytes long.
 Data: <&#232;&#130;&#134;             > E8 82 86 03 15 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021503867740, 16 bytes long.
 Data: <&#192;&#130;&#134;             > C0 82 86 03 15 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021503867FB0, 16 bytes long.
 Data: < &#130;&#134;             > 98 82 86 03 15 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021503867F10, 16 bytes long.
 Data: <p&#130;&#134;             > 70 82 86 03 15 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021503867D80, 16 bytes long.
 Data: <H&#130;&#134;             > 48 82 86 03 15 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000215038676A0, 16 bytes long.
 Data: < &#130;&#134;             > 20 82 86 03 15 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021503867D30, 16 bytes long.
 Data: <pi&#134;             > 70 69 86 03 15 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021503866970, 40 bytes long.
 Data: <0}&#134;     &#208;m&#134;     > 30 7D 86 03 15 02 00 00 D0 6D 86 03 15 02 00 00 
{261} normal block at 0x0000021503867A10, 16 bytes long.
 Data: < &#130;&#134;             > 00 82 86 03 15 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021503867BF0, 16 bytes long.
 Data: <&#216; &#134;             > D8 81 86 03 15 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000215038625D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000021503867CE0, 16 bytes long.
 Data: <&#176; &#134;             > B0 81 86 03 15 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000215038681B0, 992 bytes long.
 Data: <&#224;|&#134;     &#208;%&#134;     > E0 7C 86 03 15 02 00 00 D0 25 86 03 15 02 00 00 
{93} normal block at 0x0000021503861970, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002150385C570, 16 bytes long.
 Data: <  &#133;             > 00 00 85 03 15 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000021503850000, 40 bytes long.
 Data: <p&#197;&#133;     p &#134;     > 70 C5 85 03 15 02 00 00 70 19 86 03 15 02 00 00 
{70} normal block at 0x000002150385CD40, 16 bytes long.
 Data: < &#234;8&#198;&#246;           > 80 EA 38 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002150385C6B0, 16 bytes long.
 Data: <@&#233;8&#198;&#246;           > 40 E9 38 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002150385C2A0, 16 bytes long.
 Data: <&#248;W5&#198;&#246;           > F8 57 35 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002150385CC00, 16 bytes long.
 Data: <&#216;W5&#198;&#246;           > D8 57 35 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002150385C480, 16 bytes long.
 Data: <P 5&#198;&#246;           > 50 04 35 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002150385CA20, 16 bytes long.
 Data: <0 5&#198;&#246;           > 30 04 35 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002150385CBB0, 16 bytes long.
 Data: <&#224; 5&#198;&#246;           > E0 02 35 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002150385CDE0, 16 bytes long.
 Data: <  5&#198;&#246;           > 10 04 35 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002150385CCA0, 16 bytes long.
 Data: <p 5&#198;&#246;           > 70 04 35 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002150385CFC0, 16 bytes long.
 Data: < &#192;3&#198;&#246;           > 18 C0 33 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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