Task 38612015

Name p38_A08_A06_r0_2-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND0307_0
Workunit 31564667
Created 16 Apr 2026, 2:02:41 UTC
Sent 16 Apr 2026, 2:02:50 UTC
Report deadline 21 Apr 2026, 2:02:50 UTC
Received 16 Apr 2026, 17:44:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651921
Run time 4 hours 47 min 34 sec
CPU time 4 hours 46 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 752.22 MB
Peak swap size 13.04 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:56:31 (33996): wrapper (7.9.26016): starting
14:56:31 (33996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
14:56:32 (33996): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:56:32 (33996): 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\1\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\1\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
19:43:28 (33996): C:/Windows/system32/cmd.exe exited; CPU time 17195.859375
19:43:28 (33996): 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: 543516975 bytes.
Dumping objects ->
{3835538} normal block at 0x000001E2CC8B4CB0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x000001E2CE695420, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x000001E2CE695DE0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835505} normal block at 0x000001E2CE696500, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x000001E2CE695E40, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x000001E2CC8B4A10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x000001E2CC90B790, 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) : {3835449} normal block at 0x000001E2CC8ADCD0, 8 bytes long.
 Data: <  2&#206;&#226;   > 00 00 32 CE E2 01 00 00 
{3834673} normal block at 0x000001E2CC90B2B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001E2CC8AD4B0, 8 bytes long.
 Data: <&#176;Tj&#206;&#226;   > B0 54 6A CE E2 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001E2CC8A1100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E2CC8A2370, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001E2CC8B5DA0, 16 bytes long.
 Data: <&#168;d&#139;&#204;&#226;           > A8 64 8B CC E2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E2CC8B57B0, 16 bytes long.
 Data: < d&#139;&#204;&#226;           > 80 64 8B CC E2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E2CC8B0C10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001E2CC8B5260, 16 bytes long.
 Data: <Xd&#139;&#204;&#226;           > 58 64 8B CC E2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E2CC8B5AD0, 16 bytes long.
 Data: <0d&#139;&#204;&#226;           > 30 64 8B CC E2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E2CC8B5FD0, 16 bytes long.
 Data: < d&#139;&#204;&#226;           > 08 64 8B CC E2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E2CC8B5210, 16 bytes long.
 Data: <&#224;c&#139;&#204;&#226;           > E0 63 8B CC E2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E2CC8B4C40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001E2CC8B5F30, 16 bytes long.
 Data: <&#232;&#240;&#137;&#204;&#226;           > E8 F0 89 CC E2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E2CC8B0910, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001E2CC8B5F80, 16 bytes long.
 Data: <&#192;&#240;&#137;&#204;&#226;           > C0 F0 89 CC E2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E2CC8B5580, 16 bytes long.
 Data: < &#240;&#137;&#204;&#226;           > 98 F0 89 CC E2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E2CC8B5C60, 16 bytes long.
 Data: <p&#240;&#137;&#204;&#226;           > 70 F0 89 CC E2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E2CC8B53F0, 16 bytes long.
 Data: <H&#240;&#137;&#204;&#226;           > 48 F0 89 CC E2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E2CC8B51C0, 16 bytes long.
 Data: < &#240;&#137;&#204;&#226;           > 20 F0 89 CC E2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E2CC8B6110, 16 bytes long.
 Data: <&#248;&#239;&#137;&#204;&#226;           > F8 EF 89 CC E2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E2CC8B0CD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001E2CC8B52B0, 16 bytes long.
 Data: <&#208;&#239;&#137;&#204;&#226;           > D0 EF 89 CC E2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E2CC89EFD0, 320 bytes long.
 Data: <&#176;R&#139;&#204;&#226;   &#208; &#139;&#204;&#226;   > B0 52 8B CC E2 01 00 00 D0 0C 8B CC E2 01 00 00 
{268} normal block at 0x000001E2CC8B5E40, 16 bytes long.
 Data: <&#192;c&#139;&#204;&#226;           > C0 63 8B CC E2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E2CC8B5760, 16 bytes long.
 Data: < c&#139;&#204;&#226;           > 98 63 8B CC E2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E2CC8B1390, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001E2CC8B5530, 16 bytes long.
 Data: <pc&#139;&#204;&#226;           > 70 63 8B CC E2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E2CC8B1330, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001E2CC8B5670, 16 bytes long.
 Data: <&#184;b&#139;&#204;&#226;           > B8 62 8B CC E2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E2CC8B58A0, 16 bytes long.
 Data: < b&#139;&#204;&#226;           > 90 62 8B CC E2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E2CC8B58F0, 16 bytes long.
 Data: <hb&#139;&#204;&#226;           > 68 62 8B CC E2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E2CC8B54E0, 16 bytes long.
 Data: <@b&#139;&#204;&#226;           > 40 62 8B CC E2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E2CC8B55D0, 16 bytes long.
 Data: < b&#139;&#204;&#226;           > 18 62 8B CC E2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E2CC8B5990, 16 bytes long.
 Data: <&#240;a&#139;&#204;&#226;           > F0 61 8B CC E2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E2CC8B53A0, 16 bytes long.
 Data: < F&#139;&#204;&#226;           > 20 46 8B CC E2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E2CC8B4620, 40 bytes long.
 Data: <&#160;S&#139;&#204;&#226;    J&#139;&#204;&#226;   > A0 53 8B CC E2 01 00 00 10 4A 8B CC E2 01 00 00 
{254} normal block at 0x000001E2CC8B5C10, 16 bytes long.
 Data: <&#208;a&#139;&#204;&#226;           > D0 61 8B CC E2 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E2CC8B60C0, 16 bytes long.
 Data: <&#168;a&#139;&#204;&#226;           > A8 61 8B CC E2 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001E2CC8B0B50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001E2CC8B5CB0, 16 bytes long.
 Data: < a&#139;&#204;&#226;           > 80 61 8B CC E2 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001E2CC8B6180, 992 bytes long.
 Data: <&#176;\&#139;&#204;&#226;   P &#139;&#204;&#226;   > B0 5C 8B CC E2 01 00 00 50 0B 8B CC E2 01 00 00 
{86} normal block at 0x000001E2CC8B0C70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001E2CC8ADAF0, 16 bytes long.
 Data: <&#176;&#221;&#137;&#204;&#226;           > B0 DD 89 CC E2 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001E2CC89DDB0, 40 bytes long.
 Data: <&#240;&#218;&#138;&#204;&#226;   p &#139;&#204;&#226;   > F0 DA 8A CC E2 01 00 00 70 0C 8B CC E2 01 00 00 
{63} normal block at 0x000001E2CC8AD9B0, 16 bytes long.
 Data: < &#234;]&#183;&#246;           > 80 EA 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E2CC8AD140, 16 bytes long.
 Data: <@&#233;]&#183;&#246;           > 40 E9 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E2CC8AD780, 16 bytes long.
 Data: <&#248;WZ&#183;&#246;           > F8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E2CC8AD370, 16 bytes long.
 Data: <&#216;WZ&#183;&#246;           > D8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E2CC8AD960, 16 bytes long.
 Data: <P Z&#183;&#246;           > 50 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E2CC8AD910, 16 bytes long.
 Data: <0 Z&#183;&#246;           > 30 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E2CC8AD320, 16 bytes long.
 Data: <&#224; Z&#183;&#246;           > E0 02 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E2CC8ADBE0, 16 bytes long.
 Data: <  Z&#183;&#246;           > 10 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001E2CC8AD2D0, 16 bytes long.
 Data: <p Z&#183;&#246;           > 70 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001E2CC8AD3C0, 16 bytes long.
 Data: < &#192;X&#183;&#246;           > 18 C0 58 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra