Task 38599315

Name BACE_A02_A26_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND0561_1
Workunit 31554252
Created 8 Apr 2026, 16:52:51 UTC
Sent 8 Apr 2026, 16:52:53 UTC
Report deadline 13 Apr 2026, 16:52:53 UTC
Received 8 Apr 2026, 21:21:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631494
Run time 4 hours 25 min 13 sec
CPU time 4 hours 6 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,507.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.92 MB
Peak swap size 12.90 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:56:19 (39308): wrapper (7.9.26016): starting
12:56:19 (39308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
12:56:20 (39308): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:56:20 (39308): 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\3\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\3\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
17:21:03 (39308): C:/Windows/system32/cmd.exe exited; CPU time 14771.296875
17:21:03 (39308): 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: 242898831 bytes.
Dumping objects ->
{3835437} normal block at 0x0000027FA2C1D730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835426} normal block at 0x0000027FA2C1D180, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835415} normal block at 0x0000027FA2C1D3B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835404} normal block at 0x0000027FA0EF3AB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835393} normal block at 0x0000027FA0EF3EA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835362} normal block at 0x0000027FA2C67860, 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) : {3835349} normal block at 0x0000027FA0EED650, 8 bytes long.
 Data: <  &#236;&#160;    > 00 00 EC A0 7F 02 00 00 
{3833957} normal block at 0x0000027FA0EEE1E0, 8 bytes long.
 Data: <&#224;&#217;&#237;&#160;    > E0 D9 ED A0 7F 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000027FA0EE1190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027FA0EE23D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000027FA0EF6060, 16 bytes long.
 Data: < l&#239;&#160;            > 18 6C EF A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027FA0EF5B60, 16 bytes long.
 Data: <&#240;k&#239;&#160;            > F0 6B EF A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027FA0EF0070, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000027FA0EF6650, 16 bytes long.
 Data: <&#200;k&#239;&#160;            > C8 6B EF A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027FA0EF5B10, 16 bytes long.
 Data: <&#160;k&#239;&#160;            > A0 6B EF A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027FA0EF5ED0, 16 bytes long.
 Data: <xk&#239;&#160;            > 78 6B EF A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027FA0EF6560, 16 bytes long.
 Data: <Pk&#239;&#160;            > 50 6B EF A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027FA0EF3F10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000027FA0EF6470, 16 bytes long.
 Data: <&#248; &#238;&#160;            > F8 00 EE A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027FA0EF03D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000027FA0EF5E30, 16 bytes long.
 Data: <&#208; &#238;&#160;            > D0 00 EE A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027FA0EF5D90, 16 bytes long.
 Data: <&#168; &#238;&#160;            > A8 00 EE A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027FA0EF6420, 16 bytes long.
 Data: <  &#238;&#160;            > 80 00 EE A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027FA0EF6330, 16 bytes long.
 Data: <X &#238;&#160;            > 58 00 EE A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027FA0EF6790, 16 bytes long.
 Data: <0 &#238;&#160;            > 30 00 EE A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027FA0EF61A0, 16 bytes long.
 Data: <  &#238;&#160;            > 08 00 EE A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027FA0EEFD70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000027FA0EF6150, 16 bytes long.
 Data: <&#224;&#255;&#237;&#160;            > E0 FF ED A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027FA0EDFFE0, 320 bytes long.
 Data: <Pa&#239;&#160;    p&#253;&#238;&#160;    > 50 61 EF A0 7F 02 00 00 70 FD EE A0 7F 02 00 00 
{274} normal block at 0x0000027FA0EF5CA0, 16 bytes long.
 Data: <0k&#239;&#160;            > 30 6B EF A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027FA0EF62E0, 16 bytes long.
 Data: < k&#239;&#160;            > 08 6B EF A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027FA0EEF7D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000027FA0EF61F0, 16 bytes long.
 Data: <&#224;j&#239;&#160;            > E0 6A EF A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027FA0EEFE90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000027FA0EF67E0, 16 bytes long.
 Data: <(j&#239;&#160;            > 28 6A EF A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027FA0EF5C00, 16 bytes long.
 Data: < j&#239;&#160;            > 00 6A EF A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027FA0EF63D0, 16 bytes long.
 Data: <&#216;i&#239;&#160;            > D8 69 EF A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027FA0EF6010, 16 bytes long.
 Data: <&#176;i&#239;&#160;            > B0 69 EF A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027FA0EF5980, 16 bytes long.
 Data: < i&#239;&#160;            > 88 69 EF A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027FA0EF5A20, 16 bytes long.
 Data: <`i&#239;&#160;            > 60 69 EF A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027FA0EF6380, 16 bytes long.
 Data: <`@&#239;&#160;            > 60 40 EF A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027FA0EF4060, 40 bytes long.
 Data: < c&#239;&#160;    `x&#198;&#162;    > 80 63 EF A0 7F 02 00 00 60 78 C6 A2 7F 02 00 00 
{260} normal block at 0x0000027FA0EF6100, 16 bytes long.
 Data: <@i&#239;&#160;            > 40 69 EF A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027FA0EF5D40, 16 bytes long.
 Data: < i&#239;&#160;            > 18 69 EF A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027FA0EEFC50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000027FA0EF5BB0, 16 bytes long.
 Data: <&#240;h&#239;&#160;            > F0 68 EF A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027FA0EF68F0, 992 bytes long.
 Data: <&#176;[&#239;&#160;    P&#252;&#238;&#160;    > B0 5B EF A0 7F 02 00 00 50 FC EE A0 7F 02 00 00 
{92} normal block at 0x0000027FA0EEFE30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000027FA0EED880, 16 bytes long.
 Data: <p<&#239;&#160;            > 70 3C EF A0 7F 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000027FA0EF3C70, 40 bytes long.
 Data: < &#216;&#238;&#160;    0&#254;&#238;&#160;    > 80 D8 EE A0 7F 02 00 00 30 FE EE A0 7F 02 00 00 
{69} normal block at 0x0000027FA0EEE230, 16 bytes long.
 Data: < &#234;&#227;q&#247;           > 80 EA E3 71 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027FA0EEE0F0, 16 bytes long.
 Data: <@&#233;&#227;q&#247;           > 40 E9 E3 71 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027FA0EEE140, 16 bytes long.
 Data: <&#248;W&#224;q&#247;           > F8 57 E0 71 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027FA0EED420, 16 bytes long.
 Data: <&#216;W&#224;q&#247;           > D8 57 E0 71 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027FA0EED830, 16 bytes long.
 Data: <P &#224;q&#247;           > 50 04 E0 71 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027FA0EEDB00, 16 bytes long.
 Data: <0 &#224;q&#247;           > 30 04 E0 71 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027FA0EEDE70, 16 bytes long.
 Data: <&#224; &#224;q&#247;           > E0 02 E0 71 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027FA0EED920, 16 bytes long.
 Data: <  &#224;q&#247;           > 10 04 E0 71 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027FA0EED7E0, 16 bytes long.
 Data: <p &#224;q&#247;           > 70 04 E0 71 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027FA0EEE320, 16 bytes long.
 Data: < &#192;&#222;q&#247;           > 18 C0 DE 71 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra