Task 38620233

Name hif2a_A39_A21_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND9252_1
Workunit 31571219
Created 19 Apr 2026, 6:53:16 UTC
Sent 19 Apr 2026, 6:53:21 UTC
Report deadline 24 Apr 2026, 6:53:21 UTC
Received 20 Apr 2026, 11:02:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619022
Run time 4 hours 19 min 16 sec
CPU time 4 hours 19 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,334.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 458.10 MB
Peak swap size 6.62 GB
Peak disk usage 3.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:20:53 (6424): wrapper (7.9.26016): starting
07:20:53 (6424): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A21_0.pdb
QB_A39_A21_0.xml
QB_A39_A21.inpcrd
QB_A39_A21_input.yaml
QB_A39_A21.pdb
QB_A39_A21.prmtop
QB_A39_A21_sys.xml
run.bat
run.sh
07:20:54 (6424): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:20:54 (6424): 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\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:\ProgramData\BOINC\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
11:44:43 (6424): C:/Windows/system32/cmd.exe exited; CPU time 15556.343750
11:44:43 (6424): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 190127919 bytes.
Dumping objects ->
{3835310} normal block at 0x0000021B4B38C730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x0000021B496C4ED0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x0000021B496C4E60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x0000021B496C4DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x0000021B496C4D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x0000021B4B3D99F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000021B4B3EED50, 102 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) : {3835221} normal block at 0x0000021B496BD310, 8 bytes long.
 Data: <  &#187;I    > 00 00 BB 49 1B 02 00 00 
{3834573} normal block at 0x0000021B4B3EFA60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000021B496BDE00, 8 bytes long.
 Data: <&#208;&#214;jI    > D0 D6 6A 49 1B 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021B496B0990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021B496B1BC0, 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 0x0000021B496C57A0, 16 bytes long.
 Data: <&#200;flI            > C8 66 6C 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021B496C54D0, 16 bytes long.
 Data: <&#160;flI            > A0 66 6C 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021B496C0970, 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 0x0000021B496C5480, 16 bytes long.
 Data: <xflI            > 78 66 6C 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021B496C5C50, 16 bytes long.
 Data: <PflI            > 50 66 6C 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021B496C5930, 16 bytes long.
 Data: <(flI            > 28 66 6C 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021B496C6100, 16 bytes long.
 Data: < flI            > 00 66 6C 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021B496C4CA0, 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 0x0000021B496C62E0, 16 bytes long.
 Data: <  kI            > 18 07 6B 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021B496C0AF0, 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 0x0000021B496C59D0, 16 bytes long.
 Data: <&#240; kI            > F0 06 6B 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021B496C5E80, 16 bytes long.
 Data: <&#200; kI            > C8 06 6B 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021B496C5E30, 16 bytes long.
 Data: <&#160; kI            > A0 06 6B 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021B496C5430, 16 bytes long.
 Data: <x kI            > 78 06 6B 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021B496C55C0, 16 bytes long.
 Data: <P kI            > 50 06 6B 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021B496C60B0, 16 bytes long.
 Data: <( kI            > 28 06 6B 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021B496C1570, 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 0x0000021B496C6240, 16 bytes long.
 Data: <  kI            > 00 06 6B 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021B496B0600, 320 bytes long.
 Data: <@blI    p lI    > 40 62 6C 49 1B 02 00 00 70 15 6C 49 1B 02 00 00 
{275} normal block at 0x0000021B496C5F20, 16 bytes long.
 Data: <&#224;elI            > E0 65 6C 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021B496C53E0, 16 bytes long.
 Data: <&#184;elI            > B8 65 6C 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021B496C0CD0, 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 0x0000021B496C6150, 16 bytes long.
 Data: < elI            > 90 65 6C 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021B496C0E50, 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 0x0000021B496C6060, 16 bytes long.
 Data: <&#216;dlI            > D8 64 6C 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021B496C5CA0, 16 bytes long.
 Data: <&#176;dlI            > B0 64 6C 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021B496C5C00, 16 bytes long.
 Data: < dlI            > 88 64 6C 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021B496C5DE0, 16 bytes long.
 Data: <`dlI            > 60 64 6C 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021B496C5660, 16 bytes long.
 Data: <8dlI            > 38 64 6C 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021B496C5570, 16 bytes long.
 Data: < dlI            > 10 64 6C 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021B496C5D90, 16 bytes long.
 Data: <0LlI            > 30 4C 6C 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021B496C4C30, 40 bytes long.
 Data: < ]lI    &#240; =K    > 90 5D 6C 49 1B 02 00 00 F0 99 3D 4B 1B 02 00 00 
{261} normal block at 0x0000021B496C61F0, 16 bytes long.
 Data: <&#240;clI            > F0 63 6C 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021B496C6010, 16 bytes long.
 Data: <&#200;clI            > C8 63 6C 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021B496C0DF0, 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 0x0000021B496C58E0, 16 bytes long.
 Data: <&#160;clI            > A0 63 6C 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021B496C63A0, 992 bytes long.
 Data: <&#224;XlI    &#240; lI    > E0 58 6C 49 1B 02 00 00 F0 0D 6C 49 1B 02 00 00 
{93} normal block at 0x0000021B496C1630, 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 0x0000021B496BD1D0, 16 bytes long.
 Data: <&#160; lI            > A0 07 6C 49 1B 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000021B496C07A0, 40 bytes long.
 Data: <&#208;&#209;kI    0 lI    > D0 D1 6B 49 1B 02 00 00 30 16 6C 49 1B 02 00 00 
{70} normal block at 0x0000021B496BDEA0, 16 bytes long.
 Data: < &#234;B&#211;&#247;           > 80 EA 42 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021B496BDB80, 16 bytes long.
 Data: <@&#233;B&#211;&#247;           > 40 E9 42 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021B496BD040, 16 bytes long.
 Data: <&#248;W?&#211;&#247;           > F8 57 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021B496BD4A0, 16 bytes long.
 Data: <&#216;W?&#211;&#247;           > D8 57 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021B496BDDB0, 16 bytes long.
 Data: <P ?&#211;&#247;           > 50 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021B496BDC70, 16 bytes long.
 Data: <0 ?&#211;&#247;           > 30 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021B496BD900, 16 bytes long.
 Data: <&#224; ?&#211;&#247;           > E0 02 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021B496BDE50, 16 bytes long.
 Data: <  ?&#211;&#247;           > 10 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021B496BDAE0, 16 bytes long.
 Data: <p ?&#211;&#247;           > 70 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021B496BD860, 16 bytes long.
 Data: < &#192;=&#211;&#247;           > 18 C0 3D D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra