Task 38606119

Name BACE_A18_A34_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND7619_1
Workunit 31555491
Created 14 Apr 2026, 7:43:48 UTC
Sent 14 Apr 2026, 7:43:54 UTC
Report deadline 19 Apr 2026, 7:43:54 UTC
Received 14 Apr 2026, 16:51:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609926
Run time 5 hours 40 min 23 sec
CPU time 5 hours 40 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,496.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 648.97 MB
Peak swap size 6.88 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:17:19 (53348): wrapper (7.9.26016): starting
13:17:19 (53348): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A34_0.pdb
QB_A18_A34_0.xml
QB_A18_A34.inpcrd
QB_A18_A34_input.yaml
QB_A18_A34.pdb
QB_A18_A34.prmtop
QB_A18_A34_sys.xml
run.bat
run.sh
13:17:22 (53348): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:17:22 (53348): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
18:50:42 (53348): C:/Windows/system32/cmd.exe exited; CPU time 20423.234375
18:50:42 (53348): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 448336051 bytes.
Dumping objects ->
{3835266} normal block at 0x000002344FB41EC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000002344FB421D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x000002344FB425C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835233} normal block at 0x000002344FB41F30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000002344FB41D00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835191} normal block at 0x0000023451840AD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000002344FB0D940, 255 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) : {3835177} normal block at 0x000002344FB1F180, 8 bytes long.
 Data: <  &#174;O4   > 00 00 AE 4F 34 02 00 00 
{3834571} normal block at 0x000002344FB0DE40, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002344FB1EFF0, 8 bytes long.
 Data: < &#235;&#252;O4   > 00 EB FC 4F 34 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002344FB0E480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002344FB09220, 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 0x000002344FB1F360, 16 bytes long.
 Data: <H&#247;&#177;O4           > 48 F7 B1 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002344FB1E500, 16 bytes long.
 Data: < &#247;&#177;O4           > 20 F7 B1 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002344FB19A80, 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 0x000002344FB1F310, 16 bytes long.
 Data: <&#248;&#246;&#177;O4           > F8 F6 B1 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002344FB1F130, 16 bytes long.
 Data: <&#208;&#246;&#177;O4           > D0 F6 B1 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002344FB1F0E0, 16 bytes long.
 Data: <&#168;&#246;&#177;O4           > A8 F6 B1 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002344FB1E6E0, 16 bytes long.
 Data: < &#246;&#177;O4           > 80 F6 B1 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002344FB1A890, 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 0x000002344FB1E820, 16 bytes long.
 Data: <&#216;&#167;&#176;O4           > D8 A7 B0 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002344FB19360, 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 0x000002344FB1E690, 16 bytes long.
 Data: <&#176;&#167;&#176;O4           > B0 A7 B0 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002344FB1EE10, 16 bytes long.
 Data: < &#167;&#176;O4           > 88 A7 B0 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002344FB1E960, 16 bytes long.
 Data: <`&#167;&#176;O4           > 60 A7 B0 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002344FB1F090, 16 bytes long.
 Data: <8&#167;&#176;O4           > 38 A7 B0 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002344FB1F040, 16 bytes long.
 Data: < &#167;&#176;O4           > 10 A7 B0 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002344FB1E460, 16 bytes long.
 Data: <&#232;&#166;&#176;O4           > E8 A6 B0 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002344FB19540, 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 0x000002344FB1E870, 16 bytes long.
 Data: <&#192;&#166;&#176;O4           > C0 A6 B0 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002344FB0A6C0, 320 bytes long.
 Data: <p&#232;&#177;O4   @&#149;&#177;O4   > 70 E8 B1 4F 34 02 00 00 40 95 B1 4F 34 02 00 00 
{276} normal block at 0x000002344FB1EF50, 16 bytes long.
 Data: <`&#246;&#177;O4           > 60 F6 B1 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002344FB1EDC0, 16 bytes long.
 Data: <8&#246;&#177;O4           > 38 F6 B1 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002344FB18DC0, 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 0x000002344FB1EFA0, 16 bytes long.
 Data: < &#246;&#177;O4           > 10 F6 B1 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002344FB18D60, 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 0x000002344FB1E780, 16 bytes long.
 Data: <X&#245;&#177;O4           > 58 F5 B1 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002344FB1F2C0, 16 bytes long.
 Data: <0&#245;&#177;O4           > 30 F5 B1 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002344FB1ED70, 16 bytes long.
 Data: < &#245;&#177;O4           > 08 F5 B1 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002344FB1E7D0, 16 bytes long.
 Data: <&#224;&#244;&#177;O4           > E0 F4 B1 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002344FB1EC30, 16 bytes long.
 Data: <&#184;&#244;&#177;O4           > B8 F4 B1 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002344FB1EE60, 16 bytes long.
 Data: < &#244;&#177;O4           > 90 F4 B1 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002344FB1F270, 16 bytes long.
 Data: < &#168;&#177;O4           > 20 A8 B1 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002344FB1A820, 40 bytes long.
 Data: <p&#242;&#177;O4   &#208; &#132;Q4   > 70 F2 B1 4F 34 02 00 00 D0 0A 84 51 34 02 00 00 
{262} normal block at 0x000002344FB1EBE0, 16 bytes long.
 Data: <p&#244;&#177;O4           > 70 F4 B1 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002344FB1EB90, 16 bytes long.
 Data: <H&#244;&#177;O4           > 48 F4 B1 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002344FB18F40, 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 0x000002344FB1E5F0, 16 bytes long.
 Data: < &#244;&#177;O4           > 20 F4 B1 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002344FB1F420, 992 bytes long.
 Data: <&#240;&#229;&#177;O4   @ &#177;O4   > F0 E5 B1 4F 34 02 00 00 40 8F B1 4F 34 02 00 00 
{94} normal block at 0x000002344FB191E0, 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 0x000002344FB0BB50, 16 bytes long.
 Data: <&#176;&#167;&#177;O4           > B0 A7 B1 4F 34 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002344FB1A7B0, 40 bytes long.
 Data: <P&#187;&#176;O4   &#224;&#145;&#177;O4   > 50 BB B0 4F 34 02 00 00 E0 91 B1 4F 34 02 00 00 
{71} normal block at 0x000002344FB0BCE0, 16 bytes long.
 Data: < &#234;&#240;&#239;&#247;           > 80 EA F0 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002344FB0BBA0, 16 bytes long.
 Data: <@&#233;&#240;&#239;&#247;           > 40 E9 F0 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002344FB0C320, 16 bytes long.
 Data: <&#248;W&#237;&#239;&#247;           > F8 57 ED EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002344FB0C230, 16 bytes long.
 Data: <&#216;W&#237;&#239;&#247;           > D8 57 ED EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002344FB0BB00, 16 bytes long.
 Data: <P &#237;&#239;&#247;           > 50 04 ED EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002344FB0C4B0, 16 bytes long.
 Data: <0 &#237;&#239;&#247;           > 30 04 ED EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002344FB0BA60, 16 bytes long.
 Data: <&#224; &#237;&#239;&#247;           > E0 02 ED EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002344FB0C1E0, 16 bytes long.
 Data: <  &#237;&#239;&#247;           > 10 04 ED EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002344FB0BF60, 16 bytes long.
 Data: <p &#237;&#239;&#247;           > 70 04 ED EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002344FB0C550, 16 bytes long.
 Data: < &#192;&#235;&#239;&#247;           > 18 C0 EB EF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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