Task 38599744

Name BACE_A23_A26_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND1064_3
Workunit 31553751
Created 8 Apr 2026, 20:40:26 UTC
Sent 8 Apr 2026, 20:40:37 UTC
Report deadline 13 Apr 2026, 20:40:37 UTC
Received 9 Apr 2026, 4:48:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 4 hours 58 min 36 sec
CPU time 4 hours 34 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 622.79 MB
Peak swap size 12.87 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:31:15 (10960): wrapper (7.9.26016): starting
18:31:15 (10960): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A26_0.pdb
QB_A23_A26_0.xml
QB_A23_A26.inpcrd
QB_A23_A26_input.yaml
QB_A23_A26.pdb
QB_A23_A26.prmtop
QB_A23_A26_sys.xml
run.bat
run.sh
18:31:16 (10960): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:31:16 (10960): 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\1\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\1\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
23:29:05 (10960): C:/Windows/system32/cmd.exe exited; CPU time 16477.046875
23:29:05 (10960): 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: 224434693 bytes.
Dumping objects ->
{3835564} normal block at 0x0000015BB16E63B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x0000015BB16E62D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x0000015BB16E6420, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x0000015BB16E5E00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x0000015BB16E6260, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x0000015BB33F7F40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x0000015BB16D0070, 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) : {3835475} normal block at 0x0000015BB16DD150, 8 bytes long.
 Data: <  &#174;&#177;[   > 00 00 AE B1 5B 01 00 00 
{3834699} normal block at 0x0000015BB16CDBF0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000015BB16DDBA0, 8 bytes long.
 Data: <&#240;IH&#179;[   > F0 49 48 B3 5B 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000015BB16D1380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015BB16D18A0, 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 0x0000015BB16E5170, 16 bytes long.
 Data: <&#216;[n&#177;[           > D8 5B 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015BB16E44F0, 16 bytes long.
 Data: <&#176;[n&#177;[           > B0 5B 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015BB16E0150, 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 0x0000015BB16E4FE0, 16 bytes long.
 Data: < [n&#177;[           > 88 5B 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015BB16E4900, 16 bytes long.
 Data: <`[n&#177;[           > 60 5B 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015BB16E5350, 16 bytes long.
 Data: <8[n&#177;[           > 38 5B 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015BB16E5260, 16 bytes long.
 Data: < [n&#177;[           > 10 5B 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015BB16E6340, 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 0x0000015BB16E48B0, 16 bytes long.
 Data: <  n&#177;[           > 98 00 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015BB16E0A50, 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 0x0000015BB16E5300, 16 bytes long.
 Data: <p n&#177;[           > 70 00 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015BB16E45E0, 16 bytes long.
 Data: <H n&#177;[           > 48 00 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015BB16E50D0, 16 bytes long.
 Data: <  n&#177;[           > 20 00 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015BB16E4860, 16 bytes long.
 Data: <&#248;&#255;m&#177;[           > F8 FF 6D B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015BB16E4720, 16 bytes long.
 Data: <&#208;&#255;m&#177;[           > D0 FF 6D B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015BB16E4E00, 16 bytes long.
 Data: <&#168;&#255;m&#177;[           > A8 FF 6D B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015BB16E0210, 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 0x0000015BB16E46D0, 16 bytes long.
 Data: < &#255;m&#177;[           > 80 FF 6D B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015BB16DFF80, 320 bytes long.
 Data: <&#208;Fn&#177;[     n&#177;[   > D0 46 6E B1 5B 01 00 00 10 02 6E B1 5B 01 00 00 
{271} normal block at 0x0000015BB16E4C70, 16 bytes long.
 Data: <&#240;Zn&#177;[           > F0 5A 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015BB16E4F90, 16 bytes long.
 Data: <&#200;Zn&#177;[           > C8 5A 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015BB16E0690, 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 0x0000015BB16E53A0, 16 bytes long.
 Data: <&#160;Zn&#177;[           > A0 5A 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015BB16E0750, 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 0x0000015BB16E52B0, 16 bytes long.
 Data: <&#232;Yn&#177;[           > E8 59 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015BB16E5210, 16 bytes long.
 Data: <&#192;Yn&#177;[           > C0 59 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015BB16E53F0, 16 bytes long.
 Data: < Yn&#177;[           > 98 59 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015BB16E4810, 16 bytes long.
 Data: <pYn&#177;[           > 70 59 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015BB16E47C0, 16 bytes long.
 Data: <HYn&#177;[           > 48 59 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015BB16E4CC0, 16 bytes long.
 Data: < Yn&#177;[           > 20 59 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015BB16E4590, 16 bytes long.
 Data: <&#208;&#173;l&#177;[           > D0 AD 6C B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015BB16CADD0, 40 bytes long.
 Data: < En&#177;[   @ ?&#179;[   > 90 45 6E B1 5B 01 00 00 40 7F 3F B3 5B 01 00 00 
{257} normal block at 0x0000015BB16E4950, 16 bytes long.
 Data: < Yn&#177;[           > 00 59 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000015BB16E4C20, 16 bytes long.
 Data: <&#216;Xn&#177;[           > D8 58 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000015BB16E0BD0, 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 0x0000015BB16E51C0, 16 bytes long.
 Data: <&#176;Xn&#177;[           > B0 58 6E B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000015BB16E58B0, 992 bytes long.
 Data: <&#192;Qn&#177;[   &#208; n&#177;[   > C0 51 6E B1 5B 01 00 00 D0 0B 6E B1 5B 01 00 00 
{89} normal block at 0x0000015BB16E09F0, 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 0x0000015BB16DD010, 16 bytes long.
 Data: <&#160;&#185;l&#177;[           > A0 B9 6C B1 5B 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000015BB16CB9A0, 40 bytes long.
 Data: < &#208;m&#177;[   &#240;	n&#177;[   > 10 D0 6D B1 5B 01 00 00 F0 09 6E B1 5B 01 00 00 
{66} normal block at 0x0000015BB16DD600, 16 bytes long.
 Data: < &#234;&#155;&#196;&#246;           > 80 EA 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015BB16DDBF0, 16 bytes long.
 Data: <@&#233;&#155;&#196;&#246;           > 40 E9 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015BB16DDB50, 16 bytes long.
 Data: <&#248;W &#196;&#246;           > F8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015BB16DD790, 16 bytes long.
 Data: <&#216;W &#196;&#246;           > D8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015BB16DD830, 16 bytes long.
 Data: <P  &#196;&#246;           > 50 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015BB16DDB00, 16 bytes long.
 Data: <0  &#196;&#246;           > 30 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015BB16DD560, 16 bytes long.
 Data: <&#224;  &#196;&#246;           > E0 02 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000015BB16DD7E0, 16 bytes long.
 Data: <   &#196;&#246;           > 10 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000015BB16DDA60, 16 bytes long.
 Data: <p  &#196;&#246;           > 70 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000015BB16DD740, 16 bytes long.
 Data: < &#192;&#150;&#196;&#246;           > 18 C0 96 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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