Task 38598756

Name BACE_A06_A17_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND2927_0
Workunit 31553819
Created 8 Apr 2026, 11:53:07 UTC
Sent 8 Apr 2026, 11:53:20 UTC
Report deadline 13 Apr 2026, 11:53:20 UTC
Received 9 Apr 2026, 1:44:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 6 hours 47 min 16 sec
CPU time 6 hours 13 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 621.18 MB
Peak swap size 12.84 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:56:33 (18508): wrapper (7.9.26016): starting
13:56:33 (18508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A17_0.pdb
QB_A06_A17_0.xml
QB_A06_A17.inpcrd
QB_A06_A17_input.yaml
QB_A06_A17.pdb
QB_A06_A17.prmtop
QB_A06_A17_sys.xml
run.bat
run.sh
13:56:34 (18508): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:56:34 (18508): 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
20:43:11 (18508): C:/Windows/system32/cmd.exe exited; CPU time 22418.218750
20:43:11 (18508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 303075029 bytes.
Dumping objects ->
{3835566} normal block at 0x0000022CD18C6410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000022CD18C6250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000022CD18C6560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x0000022CD18C6480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000022CD18C6720, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000022CD35F62D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000022CD18C6B10, 235 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) : {3835477} normal block at 0x0000022CD18BFE60, 8 bytes long.
 Data: <  &#201;&#209;,   > 00 00 C9 D1 2C 02 00 00 
{3834701} normal block at 0x0000022CD3686DC0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000022CD18BFAF0, 8 bytes long.
 Data: <&#240;&#234; &#209;,   > F0 EA 99 D1 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000022CD18B2C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022CD18B4630, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000022CD18C78E0, 16 bytes long.
 Data: <  &#140;&#209;,           > 98 7F 8C D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022CD18C72F0, 16 bytes long.
 Data: <p &#140;&#209;,           > 70 7F 8C D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022CD18C2D10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000022CD18C7160, 16 bytes long.
 Data: <H &#140;&#209;,           > 48 7F 8C D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022CD18C71B0, 16 bytes long.
 Data: <  &#140;&#209;,           > 20 7F 8C D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022CD18C6D00, 16 bytes long.
 Data: <&#248;~&#140;&#209;,           > F8 7E 8C D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022CD18C7840, 16 bytes long.
 Data: <&#208;~&#140;&#209;,           > D0 7E 8C D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022CD18B2240, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000022CD18C72A0, 16 bytes long.
 Data: <X+&#139;&#209;,           > 58 2B 8B D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022CD18C2F50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000022CD18C7200, 16 bytes long.
 Data: <0+&#139;&#209;,           > 30 2B 8B D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022CD18C77F0, 16 bytes long.
 Data: < +&#139;&#209;,           > 08 2B 8B D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022CD18C77A0, 16 bytes long.
 Data: <&#224;*&#139;&#209;,           > E0 2A 8B D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022CD18C7750, 16 bytes long.
 Data: <&#184;*&#139;&#209;,           > B8 2A 8B D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022CD18C7C00, 16 bytes long.
 Data: < *&#139;&#209;,           > 90 2A 8B D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022CD18C74D0, 16 bytes long.
 Data: <h*&#139;&#209;,           > 68 2A 8B D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022CD18C3A30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000022CD18C7700, 16 bytes long.
 Data: <@*&#139;&#209;,           > 40 2A 8B D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022CD18B2A40, 320 bytes long.
 Data: < w&#140;&#209;,   0:&#140;&#209;,   > 00 77 8C D1 2C 02 00 00 30 3A 8C D1 2C 02 00 00 
{272} normal block at 0x0000022CD18C7A20, 16 bytes long.
 Data: <&#176;~&#140;&#209;,           > B0 7E 8C D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022CD18C75C0, 16 bytes long.
 Data: < ~&#140;&#209;,           > 88 7E 8C D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022CD18C30D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000022CD18C7610, 16 bytes long.
 Data: <`~&#140;&#209;,           > 60 7E 8C D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022CD18C37F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000022CD18C76B0, 16 bytes long.
 Data: <&#168;}&#140;&#209;,           > A8 7D 8C D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022CD18C7890, 16 bytes long.
 Data: < }&#140;&#209;,           > 80 7D 8C D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022CD18C7BB0, 16 bytes long.
 Data: <X}&#140;&#209;,           > 58 7D 8C D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022CD18C7570, 16 bytes long.
 Data: <0}&#140;&#209;,           > 30 7D 8C D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022CD18C79D0, 16 bytes long.
 Data: < }&#140;&#209;,           > 08 7D 8C D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022CD18C7AC0, 16 bytes long.
 Data: <&#224;|&#140;&#209;,           > E0 7C 8C D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022CD18C70C0, 16 bytes long.
 Data: <&#176;"&#139;&#209;,           > B0 22 8B D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022CD18B22B0, 40 bytes long.
 Data: <&#192;p&#140;&#209;,   &#208;b_&#211;,   > C0 70 8C D1 2C 02 00 00 D0 62 5F D3 2C 02 00 00 
{258} normal block at 0x0000022CD18C6E90, 16 bytes long.
 Data: <&#192;|&#140;&#209;,           > C0 7C 8C D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022CD18C7430, 16 bytes long.
 Data: < |&#140;&#209;,           > 98 7C 8C D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022CD18C3A90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000022CD18C7B60, 16 bytes long.
 Data: <p|&#140;&#209;,           > 70 7C 8C D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000022CD18C7C70, 992 bytes long.
 Data: <`{&#140;&#209;,    :&#140;&#209;,   > 60 7B 8C D1 2C 02 00 00 90 3A 8C D1 2C 02 00 00 
{90} normal block at 0x0000022CD18C3910, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000022CD18BF460, 16 bytes long.
 Data: <P&#190;&#138;&#209;,           > 50 BE 8A D1 2C 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000022CD18ABE50, 40 bytes long.
 Data: <`&#244;&#139;&#209;,    9&#140;&#209;,   > 60 F4 8B D1 2C 02 00 00 10 39 8C D1 2C 02 00 00 
{67} normal block at 0x0000022CD18C0220, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022CD18BFFA0, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022CD18BFDC0, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022CD18BF9B0, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022CD18BFD70, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022CD18BFFF0, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022CD18C0130, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022CD18BF3C0, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022CD18BF370, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022CD18C0090, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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