Task 38642827

Name shp2_A05_A25_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND9292_0
Workunit 31589468
Created 7 May 2026, 3:48:16 UTC
Sent 7 May 2026, 3:48:22 UTC
Report deadline 12 May 2026, 3:48:22 UTC
Received 7 May 2026, 16:42:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 621414
Run time 12 hours 53 min 48 sec
CPU time 12 hours 18 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,159.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 872.53 MB
Peak swap size 3.22 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:50:03 (8112): wrapper (7.9.26016): starting
05:50:03 (8112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A25_0.pdb
QB_A05_A25_0.xml
QB_A05_A25.inpcrd
QB_A05_A25_input.yaml
QB_A05_A25.pdb
QB_A05_A25.prmtop
QB_A05_A25_sys.xml
run.bat
run.sh
05:50:06 (8112): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:50:06 (8112): 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\6\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\6\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
18:42:23 (8112): C:/Windows/system32/cmd.exe exited; CPU time 44322.609375
18:42:23 (8112): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 529189737 bytes.
Dumping objects ->
{3835186} normal block at 0x000001960B581280, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001960B580FE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x000001960B581830, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835153} normal block at 0x000001960B5812F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x000001960B581BB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835111} normal block at 0x000001960B62C370, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835098} normal block at 0x0000019609A3C900, 8 bytes long.
 Data: <  A &#150;   > 00 00 41 0B 96 01 00 00 
{3833947} normal block at 0x0000019609A3CC20, 8 bytes long.
 Data: < }h &#150;   > 10 7D 68 0B 96 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000019609A41530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019609A2AA50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000019609A37A90, 16 bytes long.
 Data: <X+&#164;	&#150;           > 58 2B A4 09 96 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019609A379F0, 16 bytes long.
 Data: <0+&#164;	&#150;           > 30 2B A4 09 96 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019609A3D980, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000019609A379A0, 16 bytes long.
 Data: < +&#164;	&#150;           > 08 2B A4 09 96 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019609A37630, 16 bytes long.
 Data: <&#224;*&#164;	&#150;           > E0 2A A4 09 96 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019609A375E0, 16 bytes long.
 Data: <&#184;*&#164;	&#150;           > B8 2A A4 09 96 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019609A37950, 16 bytes long.
 Data: < *&#164;	&#150;           > 90 2A A4 09 96 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019609A3BF30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000019609A374F0, 16 bytes long.
 Data: <&#168;&#198;&#162;	&#150;           > A8 C6 A2 09 96 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019609A3D6E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000019609A37A40, 16 bytes long.
 Data: < &#198;&#162;	&#150;           > 80 C6 A2 09 96 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019609A37DB0, 16 bytes long.
 Data: <X&#198;&#162;	&#150;           > 58 C6 A2 09 96 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019609A374A0, 16 bytes long.
 Data: <0&#198;&#162;	&#150;           > 30 C6 A2 09 96 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019609A37D10, 16 bytes long.
 Data: < &#198;&#162;	&#150;           > 08 C6 A2 09 96 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019609A3CA40, 16 bytes long.
 Data: <&#224;&#197;&#162;	&#150;           > E0 C5 A2 09 96 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019609A3C810, 16 bytes long.
 Data: <&#184;&#197;&#162;	&#150;           > B8 C5 A2 09 96 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019609A3DC20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000019609A3C7C0, 16 bytes long.
 Data: < &#197;&#162;	&#150;           > 90 C5 A2 09 96 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019609A2C590, 320 bytes long.
 Data: <&#192;&#199;&#163;	&#150;    &#220;&#163;	&#150;   > C0 C7 A3 09 96 01 00 00 20 DC A3 09 96 01 00 00 
{269} normal block at 0x0000019609A3C6D0, 16 bytes long.
 Data: <p*&#164;	&#150;           > 70 2A A4 09 96 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019609A3CA90, 16 bytes long.
 Data: <H*&#164;	&#150;           > 48 2A A4 09 96 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019609A3D4A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000019609A3C770, 16 bytes long.
 Data: < *&#164;	&#150;           > 20 2A A4 09 96 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019609A3DEC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000019609A3CDB0, 16 bytes long.
 Data: <h)&#164;	&#150;           > 68 29 A4 09 96 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019609A3CD10, 16 bytes long.
 Data: <@)&#164;	&#150;           > 40 29 A4 09 96 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019609A3C9F0, 16 bytes long.
 Data: < )&#164;	&#150;           > 18 29 A4 09 96 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019609A3C950, 16 bytes long.
 Data: <&#240;(&#164;	&#150;           > F0 28 A4 09 96 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019609A3CD60, 16 bytes long.
 Data: <&#200;(&#164;	&#150;           > C8 28 A4 09 96 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019609A3C860, 16 bytes long.
 Data: <&#160;(&#164;	&#150;           > A0 28 A4 09 96 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019609A3C720, 16 bytes long.
 Data: <`&#193;&#163;	&#150;           > 60 C1 A3 09 96 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019609A3C160, 40 bytes long.
 Data: < &#199;&#163;	&#150;   p&#195;b &#150;   > 20 C7 A3 09 96 01 00 00 70 C3 62 0B 96 01 00 00 
{255} normal block at 0x0000019609A3CE00, 16 bytes long.
 Data: < (&#164;	&#150;           > 80 28 A4 09 96 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000019609A3CCC0, 16 bytes long.
 Data: <X(&#164;	&#150;           > 58 28 A4 09 96 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000019609A3DB00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000019609A3C8B0, 16 bytes long.
 Data: <0(&#164;	&#150;           > 30 28 A4 09 96 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000019609A42830, 992 bytes long.
 Data: <&#176;&#200;&#163;	&#150;    &#219;&#163;	&#150;   > B0 C8 A3 09 96 01 00 00 00 DB A3 09 96 01 00 00 
{87} normal block at 0x0000019609A3D500, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000019609A37040, 16 bytes long.
 Data: <&#240;&#192;&#163;	&#150;           > F0 C0 A3 09 96 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000019609A3C0F0, 40 bytes long.
 Data: <@p&#163;	&#150;    &#213;&#163;	&#150;   > 40 70 A3 09 96 01 00 00 00 D5 A3 09 96 01 00 00 
{64} normal block at 0x0000019609A377C0, 16 bytes long.
 Data: < &#234; &#184;&#247;           > 80 EA 02 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019609A37180, 16 bytes long.
 Data: <@&#233; &#184;&#247;           > 40 E9 02 B8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019609A36FF0, 16 bytes long.
 Data: <&#248;W&#255;&#183;&#247;           > F8 57 FF B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019609A37860, 16 bytes long.
 Data: <&#216;W&#255;&#183;&#247;           > D8 57 FF B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019609A37BD0, 16 bytes long.
 Data: <P &#255;&#183;&#247;           > 50 04 FF B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019609A37B80, 16 bytes long.
 Data: <0 &#255;&#183;&#247;           > 30 04 FF B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019609A37B30, 16 bytes long.
 Data: <&#224; &#255;&#183;&#247;           > E0 02 FF B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000019609A370E0, 16 bytes long.
 Data: <  &#255;&#183;&#247;           > 10 04 FF B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000019609A37220, 16 bytes long.
 Data: <p &#255;&#183;&#247;           > 70 04 FF B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000019609A37590, 16 bytes long.
 Data: < &#192;&#253;&#183;&#247;           > 18 C0 FD B7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra