Task 38598623

Name BACE_A33_A30_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-0-6-RND3074_5
Workunit 31552943
Created 8 Apr 2026, 10:46:15 UTC
Sent 8 Apr 2026, 10:46:20 UTC
Report deadline 13 Apr 2026, 10:46:20 UTC
Received 9 Apr 2026, 6:34:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630626
Run time 2 hours 23 min 15 sec
CPU time 2 hours 23 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 40,330.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 635.82 MB
Peak swap size 5.31 GB
Peak disk usage 2.98 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:47:05 (22660): wrapper (7.9.26016): starting
23:47:05 (22660): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A30_0.pdb
QB_A33_A30_0.xml
QB_A33_A30.inpcrd
QB_A33_A30_input.yaml
QB_A33_A30.pdb
QB_A33_A30.prmtop
QB_A33_A30_sys.xml
run.bat
run.sh
23:47:06 (22660): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:47:06 (22660): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
02:33:48 (22660): C:/Windows/system32/cmd.exe exited; CPU time 8595.281250
02:33:48 (22660): 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: 198420195 bytes.
Dumping objects ->
{3835576} normal block at 0x00000205870B5480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x00000205870B5410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x00000205853C5620, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835543} normal block at 0x00000205853C55B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x00000205853C5C40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835501} normal block at 0x0000020587024880, 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) : {3835488} normal block at 0x00000205853BDA60, 8 bytes long.
 Data: <  9&#133;    > 00 00 39 85 05 02 00 00 
{3833961} normal block at 0x00000205853BDE20, 8 bytes long.
 Data: <&#208;&#219;:&#133;    > D0 DB 3A 85 05 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000205853B1740, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000205853B2890, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000205853C66A0, 16 bytes long.
 Data: <8t<&#133;            > 38 74 3C 85 05 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000205853C6EC0, 16 bytes long.
 Data: < t<&#133;            > 10 74 3C 85 05 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000205853BFF80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000205853C6650, 16 bytes long.
 Data: <&#232;s<&#133;            > E8 73 3C 85 05 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000205853C61F0, 16 bytes long.
 Data: <&#192;s<&#133;            > C0 73 3C 85 05 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000205853C6150, 16 bytes long.
 Data: < s<&#133;            > 98 73 3C 85 05 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000205853C6E70, 16 bytes long.
 Data: <ps<&#133;            > 70 73 3C 85 05 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000205853C5690, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000205853C6510, 16 bytes long.
 Data: <(&#247;:&#133;            > 28 F7 3A 85 05 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000205853BFDA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000205853C6B00, 16 bytes long.
 Data: < &#247;:&#133;            > 00 F7 3A 85 05 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000205853C6600, 16 bytes long.
 Data: <&#216;&#246;:&#133;            > D8 F6 3A 85 05 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000205853C67E0, 16 bytes long.
 Data: <&#176;&#246;:&#133;            > B0 F6 3A 85 05 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000205853C6740, 16 bytes long.
 Data: < &#246;:&#133;            > 88 F6 3A 85 05 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000205853C7050, 16 bytes long.
 Data: <`&#246;:&#133;            > 60 F6 3A 85 05 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000205853C6AB0, 16 bytes long.
 Data: <8&#246;:&#133;            > 38 F6 3A 85 05 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000205853C0100, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000205853C64C0, 16 bytes long.
 Data: < &#246;:&#133;            > 10 F6 3A 85 05 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000205853AF610, 320 bytes long.
 Data: <&#192;d<&#133;      <&#133;    > C0 64 3C 85 05 02 00 00 00 01 3C 85 05 02 00 00 
{276} normal block at 0x00000205853C68D0, 16 bytes long.
 Data: <Ps<&#133;            > 50 73 3C 85 05 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000205853C6F10, 16 bytes long.
 Data: <(s<&#133;            > 28 73 3C 85 05 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000205853C0280, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000205853C6470, 16 bytes long.
 Data: < s<&#133;            > 00 73 3C 85 05 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000205853BFEC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000205853C65B0, 16 bytes long.
 Data: <Hr<&#133;            > 48 72 3C 85 05 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000205853C6BF0, 16 bytes long.
 Data: < r<&#133;            > 20 72 3C 85 05 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000205853C6920, 16 bytes long.
 Data: <&#248;q<&#133;            > F8 71 3C 85 05 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000205853C6D80, 16 bytes long.
 Data: <&#208;q<&#133;            > D0 71 3C 85 05 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000205853C6560, 16 bytes long.
 Data: <&#168;q<&#133;            > A8 71 3C 85 05 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000205853C6BA0, 16 bytes long.
 Data: < q<&#133;            > 80 71 3C 85 05 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000205853C6380, 16 bytes long.
 Data: <&#160;Y<&#133;            > A0 59 3C 85 05 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000205853C59A0, 40 bytes long.
 Data: < c<&#133;     H &#135;    > 80 63 3C 85 05 02 00 00 80 48 02 87 05 02 00 00 
{262} normal block at 0x00000205853C6880, 16 bytes long.
 Data: <`q<&#133;            > 60 71 3C 85 05 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000205853C6E20, 16 bytes long.
 Data: <8q<&#133;            > 38 71 3C 85 05 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000205853C05E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000205853C6420, 16 bytes long.
 Data: < q<&#133;            > 10 71 3C 85 05 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000205853C7110, 992 bytes long.
 Data: < d<&#133;    &#224; <&#133;    > 20 64 3C 85 05 02 00 00 E0 05 3C 85 05 02 00 00 
{94} normal block at 0x00000205853BFC80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000205853BE410, 16 bytes long.
 Data: <`&#232;:&#133;            > 60 E8 3A 85 05 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000205853AE860, 40 bytes long.
 Data: < &#228;;&#133;     &#252;;&#133;    > 10 E4 3B 85 05 02 00 00 80 FC 3B 85 05 02 00 00 
{71} normal block at 0x00000205853BE0F0, 16 bytes long.
 Data: < &#234;~&#160;&#246;           > 80 EA 7E A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000205853BD790, 16 bytes long.
 Data: <@&#233;~&#160;&#246;           > 40 E9 7E A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000205853BDBA0, 16 bytes long.
 Data: <&#248;W{&#160;&#246;           > F8 57 7B A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000205853BD830, 16 bytes long.
 Data: <&#216;W{&#160;&#246;           > D8 57 7B A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000205853BE370, 16 bytes long.
 Data: <P {&#160;&#246;           > 50 04 7B A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000205853BE320, 16 bytes long.
 Data: <0 {&#160;&#246;           > 30 04 7B A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000205853BE000, 16 bytes long.
 Data: <&#224; {&#160;&#246;           > E0 02 7B A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000205853BD9C0, 16 bytes long.
 Data: <  {&#160;&#246;           > 10 04 7B A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000205853BD740, 16 bytes long.
 Data: <p {&#160;&#246;           > 70 04 7B A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000205853BDFB0, 16 bytes long.
 Data: < &#192;y&#160;&#246;           > 18 C0 79 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra