Task 38623255

Name BACE_A26_A08_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND6319_1
Workunit 31570605
Created 21 Apr 2026, 8:52:17 UTC
Sent 21 Apr 2026, 8:52:27 UTC
Report deadline 26 Apr 2026, 8:52:27 UTC
Received 21 Apr 2026, 12:03:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627914
Run time 2 hours 43 min 46 sec
CPU time 2 hours 43 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,059.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 699.38 MB
Peak swap size 13.06 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:09:43 (54248): wrapper (7.9.26016): starting
05:09:43 (54248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
05:09:44 (54248): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:09:44 (54248): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x0000028C6A01F450>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/pyaml/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x0000028C6A030750>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/pyaml/
  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: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x0000018176F8A4D0>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/atom-openmm/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x0000018176F8B190>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/atom-openmm/
  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
08:03:01 (54248): C:/Windows/system32/cmd.exe exited; CPU time 9826.734375
08:03:01 (54248): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 228811623 bytes.
Dumping objects ->
{3835621} normal block at 0x0000018D5AC05FC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835610} normal block at 0x0000018D5AC06420, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835599} normal block at 0x0000018D5AC063B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835588} normal block at 0x0000018D5AC06960, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x0000018D5AC06340, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835546} normal block at 0x0000018D5AC0DB10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x0000018D5AC70380, 102 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) : {3835532} normal block at 0x0000018D58E7EB50, 8 bytes long.
 Data: <  KY    > 00 00 4B 59 8D 01 00 00 
{3834727} normal block at 0x0000018D5AC6FCA0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x0000018D58E7F050, 8 bytes long.
 Data: <&#176;h&#206;Z    > B0 68 CE 5A 8D 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000018D58E72080, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000018D58E72AE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000018D58E86C60, 16 bytes long.
 Data: <X~&#232;X            > 58 7E E8 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000018D58E86E90, 16 bytes long.
 Data: <0~&#232;X            > 30 7E E8 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018D58E81470, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000018D58E87200, 16 bytes long.
 Data: < ~&#232;X            > 08 7E E8 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018D58E86FD0, 16 bytes long.
 Data: <&#224;}&#232;X            > E0 7D E8 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018D58E86F80, 16 bytes long.
 Data: <&#184;}&#232;X            > B8 7D E8 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018D58E86BC0, 16 bytes long.
 Data: < }&#232;X            > 90 7D E8 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018D58E854E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000018D58E86B70, 16 bytes long.
 Data: <8&#245;&#230;X            > 38 F5 E6 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018D58E80690, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000018D58E872A0, 16 bytes long.
 Data: < &#245;&#230;X            > 10 F5 E6 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018D58E876B0, 16 bytes long.
 Data: <&#232;&#244;&#230;X            > E8 F4 E6 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018D58E87660, 16 bytes long.
 Data: <&#192;&#244;&#230;X            > C0 F4 E6 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018D58E87AC0, 16 bytes long.
 Data: < &#244;&#230;X            > 98 F4 E6 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018D58E874D0, 16 bytes long.
 Data: <p&#244;&#230;X            > 70 F4 E6 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018D58E87A20, 16 bytes long.
 Data: <H&#244;&#230;X            > 48 F4 E6 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018D58E80F30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000018D58E879D0, 16 bytes long.
 Data: < &#244;&#230;X            > 20 F4 E6 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018D58E6F420, 320 bytes long.
 Data: <&#208;y&#232;X    0 &#232;X    > D0 79 E8 58 8D 01 00 00 30 0F E8 58 8D 01 00 00 
{280} normal block at 0x0000018D58E87840, 16 bytes long.
 Data: <p}&#232;X            > 70 7D E8 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018D58E87430, 16 bytes long.
 Data: <H}&#232;X            > 48 7D E8 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018D58E807B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000018D58E87570, 16 bytes long.
 Data: < }&#232;X            > 20 7D E8 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018D58E814D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000018D58E87390, 16 bytes long.
 Data: <h|&#232;X            > 68 7C E8 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018D58E870C0, 16 bytes long.
 Data: <@|&#232;X            > 40 7C E8 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018D58E87110, 16 bytes long.
 Data: < |&#232;X            > 18 7C E8 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018D58E877F0, 16 bytes long.
 Data: <&#240;{&#232;X            > F0 7B E8 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018D58E87610, 16 bytes long.
 Data: <&#200;{&#232;X            > C8 7B E8 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018D58E86C10, 16 bytes long.
 Data: <&#160;{&#232;X            > A0 7B E8 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018D58E87980, 16 bytes long.
 Data: <&#240;W&#232;X            > F0 57 E8 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018D58E857F0, 40 bytes long.
 Data: < y&#232;X     &#219;&#192;Z    > 80 79 E8 58 8D 01 00 00 10 DB C0 5A 8D 01 00 00 
{266} normal block at 0x0000018D58E877A0, 16 bytes long.
 Data: < {&#232;X            > 80 7B E8 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018D58E87890, 16 bytes long.
 Data: <X{&#232;X            > 58 7B E8 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018D58E813B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000018D58E87480, 16 bytes long.
 Data: <0{&#232;X            > 30 7B E8 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018D58E87B30, 992 bytes long.
 Data: < t&#232;X    &#176; &#232;X    > 80 74 E8 58 8D 01 00 00 B0 13 E8 58 8D 01 00 00 
{98} normal block at 0x0000018D58E810B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000018D58E7E5B0, 16 bytes long.
 Data: < S&#232;X            > 90 53 E8 58 8D 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000018D58E85390, 40 bytes long.
 Data: <&#176;&#229;&#231;X    &#176; &#232;X    > B0 E5 E7 58 8D 01 00 00 B0 10 E8 58 8D 01 00 00 
{75} normal block at 0x0000018D58E7EA10, 16 bytes long.
 Data: < &#234;Kr&#247;           > 80 EA 4B 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000018D58E7E970, 16 bytes long.
 Data: <@&#233;Kr&#247;           > 40 E9 4B 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000018D58E7E380, 16 bytes long.
 Data: <&#248;WHr&#247;           > F8 57 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000018D58E7E740, 16 bytes long.
 Data: <&#216;WHr&#247;           > D8 57 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018D58E7E4C0, 16 bytes long.
 Data: <P Hr&#247;           > 50 04 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018D58E7E9C0, 16 bytes long.
 Data: <0 Hr&#247;           > 30 04 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018D58E7E830, 16 bytes long.
 Data: <&#224; Hr&#247;           > E0 02 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018D58E7EAB0, 16 bytes long.
 Data: <  Hr&#247;           > 10 04 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018D58E7E2E0, 16 bytes long.
 Data: <p Hr&#247;           > 70 04 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018D58E7EDD0, 16 bytes long.
 Data: < &#192;Fr&#247;           > 18 C0 46 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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