Task 38611512

Name p38_A25_A08_r0_5-QUICO_ATM_OpenFF_p38-3-6-RND1818_0
Workunit 31564240
Created 15 Apr 2026, 20:20:32 UTC
Sent 15 Apr 2026, 20:20:37 UTC
Report deadline 20 Apr 2026, 20:20:37 UTC
Received 16 Apr 2026, 16:16:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619721
Run time 5 hours 3 min 59 sec
CPU time 5 hours 3 min 59 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 663.25 MB
Peak swap size 13.04 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:42:41 (27916): wrapper (7.9.26016): starting
12:42:41 (27916): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A08_0.pdb
QB_A25_A08_0.xml
QB_A25_A08.inpcrd
QB_A25_A08_input.yaml
QB_A25_A08.pdb
QB_A25_A08.prmtop
QB_A25_A08_sys.xml
run.bat
run.sh
12:42:42 (27916): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:42:42 (27916): 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\005\slots\4\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\005\slots\4\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
18:12:56 (27916): C:/Windows/system32/cmd.exe exited; CPU time 18239.171875
18:12:56 (27916): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 546819291 bytes.
Dumping objects ->
{3835557} normal block at 0x00000176D1F249D0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835546} normal block at 0x00000176D3BF1760, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835535} normal block at 0x00000176D3BF0AA0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835524} normal block at 0x00000176D3BF0EC0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835513} normal block at 0x00000176D3BF13A0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835482} normal block at 0x00000176D1F24960, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835471} normal block at 0x00000176D1F8A1B0, 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) : {3835468} normal block at 0x00000176D1F1D9F0, 8 bytes long.
 Data: <  &#233;&#209;v   > 00 00 E9 D1 76 01 00 00 
{3834691} normal block at 0x00000176D1F89DA0, 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 0x00000176D1F1D810, 8 bytes long.
 Data: < &#215;&#240;&#209;v   > 10 D7 F0 D1 76 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000176D1F10D20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000176D1F11A70, 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 0x00000176D1F25730, 16 bytes long.
 Data: <&#184;e&#242;&#209;v           > B8 65 F2 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000176D1F253C0, 16 bytes long.
 Data: < e&#242;&#209;v           > 90 65 F2 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000176D1F21580, 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 0x00000176D1F25550, 16 bytes long.
 Data: <he&#242;&#209;v           > 68 65 F2 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000176D1F254B0, 16 bytes long.
 Data: <@e&#242;&#209;v           > 40 65 F2 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000176D1F25CD0, 16 bytes long.
 Data: < e&#242;&#209;v           > 18 65 F2 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000176D1F256E0, 16 bytes long.
 Data: <&#240;d&#242;&#209;v           > F0 64 F2 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000176D1F24B90, 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 0x00000176D1F25370, 16 bytes long.
 Data: <&#200;&#237;&#240;&#209;v           > C8 ED F0 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000176D1F21160, 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 0x00000176D1F25320, 16 bytes long.
 Data: <&#160;&#237;&#240;&#209;v           > A0 ED F0 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000176D1F255A0, 16 bytes long.
 Data: <x&#237;&#240;&#209;v           > 78 ED F0 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000176D1F25C80, 16 bytes long.
 Data: <P&#237;&#240;&#209;v           > 50 ED F0 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000176D1F25C30, 16 bytes long.
 Data: <(&#237;&#240;&#209;v           > 28 ED F0 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000176D1F26220, 16 bytes long.
 Data: < &#237;&#240;&#209;v           > 00 ED F0 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000176D1F25D70, 16 bytes long.
 Data: <&#216;&#236;&#240;&#209;v           > D8 EC F0 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000176D1F20860, 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 0x00000176D1F25B90, 16 bytes long.
 Data: <&#176;&#236;&#240;&#209;v           > B0 EC F0 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000176D1F0ECB0, 320 bytes long.
 Data: < [&#242;&#209;v   ` &#242;&#209;v   > 90 5B F2 D1 76 01 00 00 60 08 F2 D1 76 01 00 00 
{277} normal block at 0x00000176D1F25AA0, 16 bytes long.
 Data: <&#208;d&#242;&#209;v           > D0 64 F2 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000176D1F25E10, 16 bytes long.
 Data: <&#168;d&#242;&#209;v           > A8 64 F2 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000176D1F21460, 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 0x00000176D1F26130, 16 bytes long.
 Data: < d&#242;&#209;v           > 80 64 F2 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000176D1F215E0, 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 0x00000176D1F25410, 16 bytes long.
 Data: <&#200;c&#242;&#209;v           > C8 63 F2 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000176D1F261D0, 16 bytes long.
 Data: <&#160;c&#242;&#209;v           > A0 63 F2 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000176D1F25FA0, 16 bytes long.
 Data: <xc&#242;&#209;v           > 78 63 F2 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000176D1F25960, 16 bytes long.
 Data: <Pc&#242;&#209;v           > 50 63 F2 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000176D1F25AF0, 16 bytes long.
 Data: <(c&#242;&#209;v           > 28 63 F2 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000176D1F260E0, 16 bytes long.
 Data: < c&#242;&#209;v           > 00 63 F2 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000176D1F26090, 16 bytes long.
 Data: <0G&#242;&#209;v           > 30 47 F2 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000176D1F24730, 40 bytes long.
 Data: < `&#242;&#209;v   `I&#242;&#209;v   > 90 60 F2 D1 76 01 00 00 60 49 F2 D1 76 01 00 00 
{263} normal block at 0x00000176D1F26040, 16 bytes long.
 Data: <&#224;b&#242;&#209;v           > E0 62 F2 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000176D1F252D0, 16 bytes long.
 Data: <&#184;b&#242;&#209;v           > B8 62 F2 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000176D1F20D40, 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 0x00000176D1F25BE0, 16 bytes long.
 Data: < b&#242;&#209;v           > 90 62 F2 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000176D1F26290, 992 bytes long.
 Data: <&#224;[&#242;&#209;v   @ &#242;&#209;v   > E0 5B F2 D1 76 01 00 00 40 0D F2 D1 76 01 00 00 
{95} normal block at 0x00000176D1F210A0, 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 0x00000176D1F1DDB0, 16 bytes long.
 Data: <&#208; &#241;&#209;v           > D0 02 F1 D1 76 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000176D1F102D0, 40 bytes long.
 Data: <&#176;&#221;&#241;&#209;v   &#160; &#242;&#209;v   > B0 DD F1 D1 76 01 00 00 A0 10 F2 D1 76 01 00 00 
{72} normal block at 0x00000176D1F1DD60, 16 bytes long.
 Data: < &#234;&#179;&#134;&#246;           > 80 EA B3 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000176D1F1D180, 16 bytes long.
 Data: <@&#233;&#179;&#134;&#246;           > 40 E9 B3 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000176D1F1D130, 16 bytes long.
 Data: <&#248;W&#176;&#134;&#246;           > F8 57 B0 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000176D1F1D040, 16 bytes long.
 Data: <&#216;W&#176;&#134;&#246;           > D8 57 B0 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000176D1F1DD10, 16 bytes long.
 Data: <P &#176;&#134;&#246;           > 50 04 B0 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000176D1F1DC70, 16 bytes long.
 Data: <0 &#176;&#134;&#246;           > 30 04 B0 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000176D1F1D090, 16 bytes long.
 Data: <&#224; &#176;&#134;&#246;           > E0 02 B0 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000176D1F1CFA0, 16 bytes long.
 Data: <  &#176;&#134;&#246;           > 10 04 B0 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000176D1F1D770, 16 bytes long.
 Data: <p &#176;&#134;&#246;           > 70 04 B0 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000176D1F1D220, 16 bytes long.
 Data: < &#192;&#174;&#134;&#246;           > 18 C0 AE 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra