Task 38601448

Name BACE_A32_A13_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-3-6-RND2105_1
Workunit 31555966
Created 9 Apr 2026, 13:39:57 UTC
Sent 9 Apr 2026, 13:40:16 UTC
Report deadline 14 Apr 2026, 13:40:16 UTC
Received 9 Apr 2026, 20:14:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 577462
Run time 6 hours 15 min 22 sec
CPU time 5 hours 39 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,884.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 597.56 MB
Peak swap size 2.14 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:59:59 (5932): wrapper (7.9.26016): starting
15:59:59 (5932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A13_0.pdb
QB_A32_A13_0.xml
QB_A32_A13.inpcrd
QB_A32_A13_input.yaml
QB_A32_A13.pdb
QB_A32_A13.prmtop
QB_A32_A13_sys.xml
run.bat
run.sh
16:00:02 (5932): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:00:02 (5932): 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\2\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\2\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
22:13:04 (5932): C:/Windows/system32/cmd.exe exited; CPU time 20372.390625
22:13:04 (5932): 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: 326200197 bytes.
Dumping objects ->
{3835251} normal block at 0x000001EC7AE70FB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001EC7AE71410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001EC7AE71560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x000001EC7AE70C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001EC7AE70AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000001EC7AF649F0, 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) : {3835162} normal block at 0x000001EC793F7010, 8 bytes long.
 Data: <  =y&#236;   > 00 00 3D 79 EC 01 00 00 
{3833951} normal block at 0x000001EC793F67A0, 8 bytes long.
 Data: <&#192;&#166;>y&#236;   > C0 A6 3E 79 EC 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001EC79401140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EC793E6310, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001EC79402C20, 16 bytes long.
 Data: <(9@y&#236;           > 28 39 40 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EC794027C0, 16 bytes long.
 Data: < 9@y&#236;           > 00 39 40 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EC793FC9A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001EC79402450, 16 bytes long.
 Data: <&#216;8@y&#236;           > D8 38 40 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EC79402C70, 16 bytes long.
 Data: <&#176;8@y&#236;           > B0 38 40 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EC79402400, 16 bytes long.
 Data: < 8@y&#236;           > 88 38 40 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EC794023B0, 16 bytes long.
 Data: <`8@y&#236;           > 60 38 40 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EC793FB120, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001EC79402D10, 16 bytes long.
 Data: <&#168;&#195;?y&#236;           > A8 C3 3F 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EC793FC760, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001EC794029A0, 16 bytes long.
 Data: < &#195;?y&#236;           > 80 C3 3F 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EC79402310, 16 bytes long.
 Data: <X&#195;?y&#236;           > 58 C3 3F 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EC79402270, 16 bytes long.
 Data: <0&#195;?y&#236;           > 30 C3 3F 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EC79402A40, 16 bytes long.
 Data: < &#195;?y&#236;           > 08 C3 3F 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EC79402BD0, 16 bytes long.
 Data: <&#224;&#194;?y&#236;           > E0 C2 3F 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EC79402130, 16 bytes long.
 Data: <&#184;&#194;?y&#236;           > B8 C2 3F 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EC793FD1E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001EC794020E0, 16 bytes long.
 Data: < &#194;?y&#236;           > 90 C2 3F 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EC793FC290, 320 bytes long.
 Data: <&#224; @y&#236;   &#224;&#209;?y&#236;   > E0 20 40 79 EC 01 00 00 E0 D1 3F 79 EC 01 00 00 
{271} normal block at 0x000001EC794024A0, 16 bytes long.
 Data: <@8@y&#236;           > 40 38 40 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EC794021D0, 16 bytes long.
 Data: < 8@y&#236;           > 18 38 40 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EC793FC640, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001EC79402B80, 16 bytes long.
 Data: <&#240;7@y&#236;           > F0 37 40 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EC793FC940, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001EC79402540, 16 bytes long.
 Data: <87@y&#236;           > 38 37 40 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EC79402090, 16 bytes long.
 Data: < 7@y&#236;           > 10 37 40 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EC79402770, 16 bytes long.
 Data: <&#232;6@y&#236;           > E8 36 40 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EC794026D0, 16 bytes long.
 Data: <&#192;6@y&#236;           > C0 36 40 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EC79402590, 16 bytes long.
 Data: < 6@y&#236;           > 98 36 40 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EC79402D60, 16 bytes long.
 Data: <p6@y&#236;           > 70 36 40 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EC79402900, 16 bytes long.
 Data: <@&#183;?y&#236;           > 40 B7 3F 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EC793FB740, 40 bytes long.
 Data: < )@y&#236;   &#240;I&#246;z&#236;   > 00 29 40 79 EC 01 00 00 F0 49 F6 7A EC 01 00 00 
{257} normal block at 0x000001EC79402F90, 16 bytes long.
 Data: <P6@y&#236;           > 50 36 40 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EC79402810, 16 bytes long.
 Data: <(6@y&#236;           > 28 36 40 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EC793FCF40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001EC79402FE0, 16 bytes long.
 Data: < 6@y&#236;           > 00 36 40 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001EC79403600, 992 bytes long.
 Data: <&#224;/@y&#236;   @&#207;?y&#236;   > E0 2F 40 79 EC 01 00 00 40 CF 3F 79 EC 01 00 00 
{89} normal block at 0x000001EC793FD540, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001EC793F6E80, 16 bytes long.
 Data: < &#181;?y&#236;           > 10 B5 3F 79 EC 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001EC793FB510, 40 bytes long.
 Data: < n?y&#236;   @&#213;?y&#236;   > 80 6E 3F 79 EC 01 00 00 40 D5 3F 79 EC 01 00 00 
{66} normal block at 0x000001EC793F6750, 16 bytes long.
 Data: < &#234;2&#231;&#246;           > 80 EA 32 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EC793F6D90, 16 bytes long.
 Data: <@&#233;2&#231;&#246;           > 40 E9 32 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EC793F6D40, 16 bytes long.
 Data: <&#248;W/&#231;&#246;           > F8 57 2F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EC793F6A20, 16 bytes long.
 Data: <&#216;W/&#231;&#246;           > D8 57 2F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EC793F6660, 16 bytes long.
 Data: <P /&#231;&#246;           > 50 04 2F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EC793F65C0, 16 bytes long.
 Data: <0 /&#231;&#246;           > 30 04 2F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EC793F6700, 16 bytes long.
 Data: <&#224; /&#231;&#246;           > E0 02 2F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EC793F6610, 16 bytes long.
 Data: <  /&#231;&#246;           > 10 04 2F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EC793F6480, 16 bytes long.
 Data: <p /&#231;&#246;           > 70 04 2F E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001EC793F7240, 16 bytes long.
 Data: < &#192;-&#231;&#246;           > 18 C0 2D E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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