Task 38603348

Name BACE_A18_A23_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND1312_0
Workunit 31557629
Created 10 Apr 2026, 16:54:48 UTC
Sent 10 Apr 2026, 16:54:55 UTC
Report deadline 15 Apr 2026, 16:54:55 UTC
Received 10 Apr 2026, 19:47:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651735
Run time 2 hours 48 min 24 sec
CPU time 2 hours 39 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,780.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 685.69 MB
Peak swap size 6.97 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:59:26 (21700): wrapper (7.9.26016): starting
12:59:26 (21700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A23_0.pdb
QB_A18_A23_0.xml
QB_A18_A23.inpcrd
QB_A18_A23_input.yaml
QB_A18_A23.pdb
QB_A18_A23.prmtop
QB_A18_A23_sys.xml
run.bat
run.sh
12:59:27 (21700): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:59:27 (21700): 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
15:47:04 (21700): C:/Windows/system32/cmd.exe exited; CPU time 9548.265625
15:47:04 (21700): 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: 129798545 bytes.
Dumping objects ->
{3835587} normal block at 0x0000018641A7F270, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835576} normal block at 0x0000018641A7F3C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x0000018641A7F200, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835554} normal block at 0x0000018641A7EB70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x0000018641A7EC50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835512} normal block at 0x0000018641AA4C40, 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) : {3835499} normal block at 0x0000018641A6F6D0, 8 bytes long.
 Data: <  `C&#134;   > 00 00 60 43 86 01 00 00 
{3833963} normal block at 0x0000018641A6F040, 8 bytes long.
 Data: <pd&#170;A&#134;   > 70 64 AA 41 86 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000018641A503E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018641A58350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000018641A6F9A0, 16 bytes long.
 Data: <(&#254;&#166;A&#134;           > 28 FE A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018641A6F8B0, 16 bytes long.
 Data: < &#254;&#166;A&#134;           > 00 FE A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018641A80320, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000018641A6F630, 16 bytes long.
 Data: <&#216;&#253;&#166;A&#134;           > D8 FD A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018641A6EDC0, 16 bytes long.
 Data: <&#176;&#253;&#166;A&#134;           > B0 FD A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018641A6F5E0, 16 bytes long.
 Data: < &#253;&#166;A&#134;           > 88 FD A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018641A6F3B0, 16 bytes long.
 Data: <`&#253;&#166;A&#134;           > 60 FD A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018641A73A10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000018641A6F2C0, 16 bytes long.
 Data: < p&#166;A&#134;           > 08 70 A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018641A7FA80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000018641A6EC30, 16 bytes long.
 Data: <&#224;o&#166;A&#134;           > E0 6F A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018641A6F950, 16 bytes long.
 Data: <&#184;o&#166;A&#134;           > B8 6F A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018641A6EB90, 16 bytes long.
 Data: < o&#166;A&#134;           > 90 6F A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018641A6F7C0, 16 bytes long.
 Data: <ho&#166;A&#134;           > 68 6F A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018641A6F270, 16 bytes long.
 Data: <@o&#166;A&#134;           > 40 6F A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018641A6F220, 16 bytes long.
 Data: < o&#166;A&#134;           > 18 6F A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018641A7FC00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000018641A6F1D0, 16 bytes long.
 Data: <&#240;n&#166;A&#134;           > F0 6E A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018641A66EF0, 320 bytes long.
 Data: <&#208;&#241;&#166;A&#134;    &#252;&#167;A&#134;   > D0 F1 A6 41 86 01 00 00 00 FC A7 41 86 01 00 00 
{277} normal block at 0x0000018641A6F540, 16 bytes long.
 Data: <@&#253;&#166;A&#134;           > 40 FD A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018641A6F860, 16 bytes long.
 Data: < &#253;&#166;A&#134;           > 18 FD A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018641A7FA20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000018641A6F900, 16 bytes long.
 Data: <&#240;&#252;&#166;A&#134;           > F0 FC A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018641A7FEA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000018641A6F180, 16 bytes long.
 Data: <8&#252;&#166;A&#134;           > 38 FC A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018641A6F4F0, 16 bytes long.
 Data: < &#252;&#166;A&#134;           > 10 FC A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018641A6F130, 16 bytes long.
 Data: <&#232;&#251;&#166;A&#134;           > E8 FB A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018641A6F590, 16 bytes long.
 Data: <&#192;&#251;&#166;A&#134;           > C0 FB A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018641A6F810, 16 bytes long.
 Data: < &#251;&#166;A&#134;           > 98 FB A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018641A6F4A0, 16 bytes long.
 Data: <p&#251;&#166;A&#134;           > 70 FB A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018641A6F0E0, 16 bytes long.
 Data: < 3&#167;A&#134;           > 10 33 A7 41 86 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018641A73310, 40 bytes long.
 Data: <&#224;&#240;&#166;A&#134;   @L&#170;A&#134;   > E0 F0 A6 41 86 01 00 00 40 4C AA 41 86 01 00 00 
{263} normal block at 0x0000018641A6F310, 16 bytes long.
 Data: <P&#251;&#166;A&#134;           > 50 FB A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018641A6EE10, 16 bytes long.
 Data: <(&#251;&#166;A&#134;           > 28 FB A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018641A7FCC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000018641A6EFF0, 16 bytes long.
 Data: < &#251;&#166;A&#134;           > 00 FB A6 41 86 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018641A6FB00, 992 bytes long.
 Data: <&#240;&#239;&#166;A&#134;   &#192;&#252;&#167;A&#134;   > F0 EF A6 41 86 01 00 00 C0 FC A7 41 86 01 00 00 
{95} normal block at 0x0000018641A63540, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000018641A6EF00, 16 bytes long.
 Data: <p7&#167;A&#134;           > 70 37 A7 41 86 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000018641A73770, 40 bytes long.
 Data: < &#239;&#166;A&#134;   @5&#166;A&#134;   > 00 EF A6 41 86 01 00 00 40 35 A6 41 86 01 00 00 
{72} normal block at 0x0000018641A6F720, 16 bytes long.
 Data: < &#234;&#234;&#185;&#247;           > 80 EA EA B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018641A68C50, 16 bytes long.
 Data: <@&#233;&#234;&#185;&#247;           > 40 E9 EA B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018641A68C00, 16 bytes long.
 Data: <&#248;W&#231;&#185;&#247;           > F8 57 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018641A68BB0, 16 bytes long.
 Data: <&#216;W&#231;&#185;&#247;           > D8 57 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018641A68A20, 16 bytes long.
 Data: <P &#231;&#185;&#247;           > 50 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018641A68AC0, 16 bytes long.
 Data: <0 &#231;&#185;&#247;           > 30 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018641A689D0, 16 bytes long.
 Data: <&#224; &#231;&#185;&#247;           > E0 02 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018641A68980, 16 bytes long.
 Data: <  &#231;&#185;&#247;           > 10 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018641A68930, 16 bytes long.
 Data: <p &#231;&#185;&#247;           > 70 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018641A691F0, 16 bytes long.
 Data: < &#192;&#229;&#185;&#247;           > 18 C0 E5 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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