Task 38626600

Name MCL1_RE_A42_A37_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-0-6-RND4671_0
Workunit 31576694
Created 24 Apr 2026, 9:20:53 UTC
Sent 24 Apr 2026, 9:22:49 UTC
Report deadline 29 Apr 2026, 9:22:49 UTC
Received 24 Apr 2026, 11:22:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629717
Run time 1 hours 59 min 15 sec
CPU time 1 hours 59 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 28,392.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 529.11 MB
Peak swap size 12.73 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
04:23:54 (218432): wrapper (7.9.26016): starting
04:23:54 (218432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A42_A37_0.pdb
QB_A42_A37_0.xml
QB_A42_A37.inpcrd
QB_A42_A37_input.yaml
QB_A42_A37.pdb
QB_A42_A37.prmtop
QB_A42_A37_sys.xml
run.bat
run.sh
04:23:56 (218432): Library/usr/bin/tar.exe exited; CPU time 0.062500
04:23:56 (218432): 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\25\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\25\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
06:21:31 (218432): C:/Windows/system32/cmd.exe exited; CPU time 7182.359375
06:21:31 (218432): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 180247063 bytes.
Dumping objects ->
{3835311} normal block at 0x000002C65A8244B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000002C65A823F70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000002C65A824210, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x000002C65A824360, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000002C65A8242F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x000002C65A74DB90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000002C65A7AF8A0, 102 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) : {3835222} normal block at 0x000002C65898DEF0, 8 bytes long.
 Data: <  &#229;X&#198;   > 00 00 E5 58 C6 02 00 00 
{3834575} normal block at 0x000002C65A7AF320, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002C65898D4F0, 8 bytes long.
 Data: <&#208;&#184;&#155;X&#198;   > D0 B8 9B 58 C6 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002C658980B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002C6589826A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002C6589970F0, 16 bytes long.
 Data: <8y X&#198;           > 38 79 99 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C658997000, 16 bytes long.
 Data: < y X&#198;           > 10 79 99 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C658990430, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002C658996920, 16 bytes long.
 Data: <&#232;x X&#198;           > E8 78 99 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C6589968D0, 16 bytes long.
 Data: <&#192;x X&#198;           > C0 78 99 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C658996880, 16 bytes long.
 Data: < x X&#198;           > 98 78 99 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C658997460, 16 bytes long.
 Data: <px X&#198;           > 70 78 99 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C658993D70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002C658996B00, 16 bytes long.
 Data: <&#200;&#250;&#151;X&#198;           > C8 FA 97 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C658990370, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002C658996DD0, 16 bytes long.
 Data: <&#160;&#250;&#151;X&#198;           > A0 FA 97 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C658996830, 16 bytes long.
 Data: <x&#250;&#151;X&#198;           > 78 FA 97 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C6589972D0, 16 bytes long.
 Data: <P&#250;&#151;X&#198;           > 50 FA 97 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C658996D30, 16 bytes long.
 Data: <(&#250;&#151;X&#198;           > 28 FA 97 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C658997280, 16 bytes long.
 Data: < &#250;&#151;X&#198;           > 00 FA 97 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C6589967E0, 16 bytes long.
 Data: <&#216;&#249;&#151;X&#198;           > D8 F9 97 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C658990130, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002C6589975A0, 16 bytes long.
 Data: <&#176;&#249;&#151;X&#198;           > B0 F9 97 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C65897F9B0, 320 bytes long.
 Data: <&#160;u X&#198;   0  X&#198;   > A0 75 99 58 C6 02 00 00 30 01 99 58 C6 02 00 00 
{276} normal block at 0x000002C658997190, 16 bytes long.
 Data: <Px X&#198;           > 50 78 99 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C658996E20, 16 bytes long.
 Data: <(x X&#198;           > 28 78 99 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C65898F650, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002C658996740, 16 bytes long.
 Data: < x X&#198;           > 00 78 99 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C65898FC50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002C658996790, 16 bytes long.
 Data: <Hw X&#198;           > 48 77 99 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C658996E70, 16 bytes long.
 Data: < w X&#198;           > 20 77 99 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C658997140, 16 bytes long.
 Data: <&#248;v X&#198;           > F8 76 99 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C658996C40, 16 bytes long.
 Data: <&#208;v X&#198;           > D0 76 99 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C658997550, 16 bytes long.
 Data: <&#168;v X&#198;           > A8 76 99 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C6589973C0, 16 bytes long.
 Data: < v X&#198;           > 80 76 99 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C658997500, 16 bytes long.
 Data: <&#240;9 X&#198;           > F0 39 99 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C6589939F0, 40 bytes long.
 Data: < u X&#198;    &#219;tZ&#198;   > 00 75 99 58 C6 02 00 00 90 DB 74 5A C6 02 00 00 
{262} normal block at 0x000002C658997320, 16 bytes long.
 Data: <`v X&#198;           > 60 76 99 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C658996FB0, 16 bytes long.
 Data: <8v X&#198;           > 38 76 99 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C65898FE90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002C658997230, 16 bytes long.
 Data: < v X&#198;           > 10 76 99 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C658997610, 992 bytes long.
 Data: <0r X&#198;    &#254; X&#198;   > 30 72 99 58 C6 02 00 00 90 FE 98 58 C6 02 00 00 
{94} normal block at 0x000002C658990490, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002C65898DEA0, 16 bytes long.
 Data: < = X&#198;           > 00 3D 99 58 C6 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002C658993D00, 40 bytes long.
 Data: <&#160;&#222; X&#198;      X&#198;   > A0 DE 98 58 C6 02 00 00 90 04 99 58 C6 02 00 00 
{71} normal block at 0x000002C65898E210, 16 bytes long.
 Data: < &#234;V&#243;&#246;           > 80 EA 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002C65898E030, 16 bytes long.
 Data: <@&#233;V&#243;&#246;           > 40 E9 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C65898E080, 16 bytes long.
 Data: <&#248;WS&#243;&#246;           > F8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C65898DF90, 16 bytes long.
 Data: <&#216;WS&#243;&#246;           > D8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C65898DF40, 16 bytes long.
 Data: <P S&#243;&#246;           > 50 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C65898DFE0, 16 bytes long.
 Data: <0 S&#243;&#246;           > 30 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C65898E1C0, 16 bytes long.
 Data: <&#224; S&#243;&#246;           > E0 02 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C65898E170, 16 bytes long.
 Data: <  S&#243;&#246;           > 10 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C65898DC70, 16 bytes long.
 Data: <p S&#243;&#246;           > 70 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C65898D680, 16 bytes long.
 Data: < &#192;Q&#243;&#246;           > 18 C0 51 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra