Task 38602243

Name BACE_A06_A17_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND0751_0
Workunit 31556682
Created 9 Apr 2026, 23:13:57 UTC
Sent 9 Apr 2026, 23:14:02 UTC
Report deadline 14 Apr 2026, 23:14:02 UTC
Received 10 Apr 2026, 3:00:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650137
Run time 3 hours 46 min 33 sec
CPU time 3 hours 48 min 53 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 668.94 MB
Peak swap size 9.79 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:15:35 (16284): wrapper (7.9.26016): starting
18:15:35 (16284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A17_0.pdb
QB_A06_A17_0.xml
QB_A06_A17.inpcrd
QB_A06_A17_input.yaml
QB_A06_A17.pdb
QB_A06_A17.prmtop
QB_A06_A17_sys.xml
run.bat
run.sh
18:15:36 (16284): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:15:36 (16284): 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
21:59:08 (16284): C:/Windows/system32/cmd.exe exited; CPU time 13733.531250
21:59:08 (16284): 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: 272092745 bytes.
Dumping objects ->
{3835521} normal block at 0x000001BA80CD6BA0, 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 0x000001BA839C7450, 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 0x000001BA839C6B50, 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 0x000001BA839C75D0, 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 0x000001BA839C7990, 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 0x000001BA80CD69E0, 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 0x000001BA80CCC930, 8 bytes long.
 Data: <  &#236; &#186;   > 00 00 EC 80 BA 01 00 00 
{3833959} normal block at 0x000001BA80CCD0B0, 8 bytes long.
 Data: <&#208;&#162;&#150;&#131;&#186;   > D0 A2 96 83 BA 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001BA80CC25E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BA80CC4490, 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 0x000001BA80CD7B00, 16 bytes long.
 Data: <&#216;&#132;&#205; &#186;           > D8 84 CD 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BA80CD79C0, 16 bytes long.
 Data: <&#176;&#132;&#205; &#186;           > B0 84 CD 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BA80CD2330, 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 0x000001BA80CD7970, 16 bytes long.
 Data: < &#132;&#205; &#186;           > 88 84 CD 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BA80CD7920, 16 bytes long.
 Data: <`&#132;&#205; &#186;           > 60 84 CD 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BA80CD7880, 16 bytes long.
 Data: <8&#132;&#205; &#186;           > 38 84 CD 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BA80CD8050, 16 bytes long.
 Data: < &#132;&#205; &#186;           > 10 84 CD 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BA80CD6A50, 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 0x000001BA80CD8000, 16 bytes long.
 Data: <x;&#204; &#186;           > 78 3B CC 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BA80CD21B0, 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 0x000001BA80CD7FB0, 16 bytes long.
 Data: <P;&#204; &#186;           > 50 3B CC 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BA80CD7C40, 16 bytes long.
 Data: <(;&#204; &#186;           > 28 3B CC 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BA80CD7E70, 16 bytes long.
 Data: < ;&#204; &#186;           > 00 3B CC 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BA80CD75B0, 16 bytes long.
 Data: <&#216;:&#204; &#186;           > D8 3A CC 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BA80CD7510, 16 bytes long.
 Data: <&#176;:&#204; &#186;           > B0 3A CC 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BA80CD80F0, 16 bytes long.
 Data: < :&#204; &#186;           > 88 3A CC 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BA80CD1DF0, 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 0x000001BA80CD74C0, 16 bytes long.
 Data: <`:&#204; &#186;           > 60 3A CC 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BA80CC3A60, 320 bytes long.
 Data: <&#192;t&#205; &#186;   &#240; &#205; &#186;   > C0 74 CD 80 BA 01 00 00 F0 1D CD 80 BA 01 00 00 
{275} normal block at 0x000001BA80CD7560, 16 bytes long.
 Data: <&#240;&#131;&#205; &#186;           > F0 83 CD 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BA80CD7470, 16 bytes long.
 Data: <&#200;&#131;&#205; &#186;           > C8 83 CD 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BA80CD1C70, 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 0x000001BA80CD7F60, 16 bytes long.
 Data: <&#160;&#131;&#205; &#186;           > A0 83 CD 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BA80CD2210, 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 0x000001BA80CD7BF0, 16 bytes long.
 Data: <&#232;&#130;&#205; &#186;           > E8 82 CD 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BA80CD7AB0, 16 bytes long.
 Data: <&#192;&#130;&#205; &#186;           > C0 82 CD 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BA80CD7740, 16 bytes long.
 Data: < &#130;&#205; &#186;           > 98 82 CD 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BA80CD7420, 16 bytes long.
 Data: <p&#130;&#205; &#186;           > 70 82 CD 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BA80CD80A0, 16 bytes long.
 Data: <H&#130;&#205; &#186;           > 48 82 CD 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BA80CD7F10, 16 bytes long.
 Data: < &#130;&#205; &#186;           > 20 82 CD 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BA80CD78D0, 16 bytes long.
 Data: <pi&#205; &#186;           > 70 69 CD 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BA80CD6970, 40 bytes long.
 Data: <&#208;x&#205; &#186;   &#224;i&#205; &#186;   > D0 78 CD 80 BA 01 00 00 E0 69 CD 80 BA 01 00 00 
{261} normal block at 0x000001BA80CD7E20, 16 bytes long.
 Data: < &#130;&#205; &#186;           > 00 82 CD 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BA80CD7380, 16 bytes long.
 Data: <&#216; &#205; &#186;           > D8 81 CD 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BA80CD1D30, 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 0x000001BA80CD8140, 16 bytes long.
 Data: <&#176; &#205; &#186;           > B0 81 CD 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BA80CD81B0, 992 bytes long.
 Data: <@ &#205; &#186;   0 &#205; &#186;   > 40 81 CD 80 BA 01 00 00 30 1D CD 80 BA 01 00 00 
{93} normal block at 0x000001BA80CD2750, 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 0x000001BA80CCD060, 16 bytes long.
 Data: <  &#204; &#186;           > 00 00 CC 80 BA 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001BA80CC0000, 40 bytes long.
 Data: <`&#208;&#204; &#186;   P'&#205; &#186;   > 60 D0 CC 80 BA 01 00 00 50 27 CD 80 BA 01 00 00 
{70} normal block at 0x000001BA80CCC8E0, 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 0x000001BA80CCC700, 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 0x000001BA80CCCC50, 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 0x000001BA80CCC890, 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 0x000001BA80CCCA70, 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 0x000001BA80CCC840, 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 0x000001BA80CCC520, 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 0x000001BA80CCC610, 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 0x000001BA80CCC6B0, 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 0x000001BA80CCCF70, 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>
]]>


©2026 Universitat Pompeu Fabra