Task 38620134

Name p38_2_A27_A25_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND8319_0
Workunit 31571399
Created 19 Apr 2026, 5:47:51 UTC
Sent 19 Apr 2026, 5:47:58 UTC
Report deadline 24 Apr 2026, 5:47:58 UTC
Received 20 Apr 2026, 20:02:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 16 hours 0 min 34 sec
CPU time 15 hours 25 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,172.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 638.59 MB
Peak swap size 3.70 GB
Peak disk usage 4.18 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:05:25 (9220): wrapper (7.9.26016): starting
06:05:25 (9220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_0.pdb
QB_A27_A25_0.xml
QB_A27_A25.inpcrd
QB_A27_A25_input.yaml
QB_A27_A25.pdb
QB_A27_A25.prmtop
QB_A27_A25_sys.xml
run.bat
run.sh
06:05:28 (9220): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:05:28 (9220): 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\0\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\0\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
22:01:28 (9220): C:/Windows/system32/cmd.exe exited; CPU time 55551.531250
22:01:28 (9220): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 649591193 bytes.
Dumping objects ->
{3835132} normal block at 0x0000020AAB957370, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x0000020AAB9570D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835110} normal block at 0x0000020AAB956A40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835099} normal block at 0x0000020AAB957060, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835088} normal block at 0x0000020AAB9566C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835057} normal block at 0x0000020AAD4E5720, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835046} normal block at 0x0000020AAB97E7A0, 145 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) : {3835043} normal block at 0x0000020AAB926C20, 8 bytes long.
 Data: <  &&#173;    > 00 00 26 AD 0A 02 00 00 
{3834495} normal block at 0x0000020AAB97FF30, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000020AAB926E50, 8 bytes long.
 Data: <&#192;!T&#173;    > C0 21 54 AD 0A 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000020AAB9343D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020AAB915F50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000020AAB9332D0, 16 bytes long.
 Data: < A&#147;&#171;            > 98 41 93 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020AAB933280, 16 bytes long.
 Data: <pA&#147;&#171;            > 70 41 93 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020AAB92C130, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000020AAB933460, 16 bytes long.
 Data: <HA&#147;&#171;            > 48 41 93 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020AAB932F10, 16 bytes long.
 Data: < A&#147;&#171;            > 20 41 93 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020AAB933820, 16 bytes long.
 Data: <&#248;@&#147;&#171;            > F8 40 93 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020AAB933230, 16 bytes long.
 Data: <&#208;@&#147;&#171;            > D0 40 93 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020AAB92DAF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000020AAB933190, 16 bytes long.
 Data: <H&#180;&#145;&#171;            > 48 B4 91 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020AAB92B9B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000020AAB932EC0, 16 bytes long.
 Data: < &#180;&#145;&#171;            > 20 B4 91 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020AAB932D80, 16 bytes long.
 Data: <&#248;&#179;&#145;&#171;            > F8 B3 91 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020AAB933780, 16 bytes long.
 Data: <&#208;&#179;&#145;&#171;            > D0 B3 91 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020AAB9330F0, 16 bytes long.
 Data: <&#168;&#179;&#145;&#171;            > A8 B3 91 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020AAB933550, 16 bytes long.
 Data: < &#179;&#145;&#171;            > 80 B3 91 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020AAB932B50, 16 bytes long.
 Data: <X&#179;&#145;&#171;            > 58 B3 91 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020AAB92C4F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000020AAB933640, 16 bytes long.
 Data: <0&#179;&#145;&#171;            > 30 B3 91 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020AAB91B330, 320 bytes long.
 Data: <@6&#147;&#171;    &#240;&#196;&#146;&#171;    > 40 36 93 AB 0A 02 00 00 F0 C4 92 AB 0A 02 00 00 
{273} normal block at 0x0000020AAB9330A0, 16 bytes long.
 Data: <&#176;@&#147;&#171;            > B0 40 93 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020AAB933730, 16 bytes long.
 Data: < @&#147;&#171;            > 88 40 93 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020AAB92BF50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000020AAB933690, 16 bytes long.
 Data: <`@&#147;&#171;            > 60 40 93 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020AAB92C730, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000020AAB932AB0, 16 bytes long.
 Data: <&#168;?&#147;&#171;            > A8 3F 93 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020AAB933050, 16 bytes long.
 Data: < ?&#147;&#171;            > 80 3F 93 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020AAB9334B0, 16 bytes long.
 Data: <X?&#147;&#171;            > 58 3F 93 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020AAB9333C0, 16 bytes long.
 Data: <0?&#147;&#171;            > 30 3F 93 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020AAB933960, 16 bytes long.
 Data: < ?&#147;&#171;            > 08 3F 93 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020AAB9335F0, 16 bytes long.
 Data: <&#224;>&#147;&#171;            > E0 3E 93 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020AAB933A00, 16 bytes long.
 Data: <p&#222;&#146;&#171;            > 70 DE 92 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020AAB92DE70, 40 bytes long.
 Data: < :&#147;&#171;     WN&#173;    > 00 3A 93 AB 0A 02 00 00 20 57 4E AD 0A 02 00 00 
{259} normal block at 0x0000020AAB933910, 16 bytes long.
 Data: <&#192;>&#147;&#171;            > C0 3E 93 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020AAB9339B0, 16 bytes long.
 Data: < >&#147;&#171;            > 98 3E 93 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020AAB92BEF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000020AAB9335A0, 16 bytes long.
 Data: <p>&#147;&#171;            > 70 3E 93 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020AAB933E70, 992 bytes long.
 Data: <&#160;5&#147;&#171;    &#240;&#190;&#146;&#171;    > A0 35 93 AB 0A 02 00 00 F0 BE 92 AB 0A 02 00 00 
{91} normal block at 0x0000020AAB92C430, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000020AAB927580, 16 bytes long.
 Data: < &#218;&#146;&#171;            > 80 DA 92 AB 0A 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000020AAB92DA80, 40 bytes long.
 Data: < u&#146;&#171;    0&#196;&#146;&#171;    > 80 75 92 AB 0A 02 00 00 30 C4 92 AB 0A 02 00 00 
{68} normal block at 0x0000020AAB9273A0, 16 bytes long.
 Data: < &#234;	i&#247;           > 80 EA 09 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020AAB926E00, 16 bytes long.
 Data: <@&#233;	i&#247;           > 40 E9 09 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020AAB927AD0, 16 bytes long.
 Data: <&#248;W i&#247;           > F8 57 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020AAB927A30, 16 bytes long.
 Data: <&#216;W i&#247;           > D8 57 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020AAB927170, 16 bytes long.
 Data: <P  i&#247;           > 50 04 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020AAB927350, 16 bytes long.
 Data: <0  i&#247;           > 30 04 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020AAB9279E0, 16 bytes long.
 Data: <&#224;  i&#247;           > E0 02 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020AAB9275D0, 16 bytes long.
 Data: <   i&#247;           > 10 04 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020AAB927990, 16 bytes long.
 Data: <p  i&#247;           > 70 04 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020AAB927300, 16 bytes long.
 Data: < &#192; i&#247;           > 18 C0 04 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra