Task 38599859

Name BACE_A22_A34_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND0136_0
Workunit 31554691
Created 8 Apr 2026, 21:54:41 UTC
Sent 8 Apr 2026, 21:54:46 UTC
Report deadline 13 Apr 2026, 21:54:46 UTC
Received 9 Apr 2026, 3:52:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650109
Run time 5 hours 57 min 30 sec
CPU time 6 hours 25 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 109,329.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 671.05 MB
Peak swap size 25.00 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:55:40 (29652): wrapper (7.9.26016): starting
04:55:40 (29652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A34_0.pdb
QB_A22_A34_0.xml
QB_A22_A34.inpcrd
QB_A22_A34_input.yaml
QB_A22_A34.pdb
QB_A22_A34.prmtop
QB_A22_A34_sys.xml
run.bat
run.sh
04:55:41 (29652): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:55:41 (29652): 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\3\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\3\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
10:51:58 (29652): C:/Windows/system32/cmd.exe exited; CPU time 23102.281250
10:51:58 (29652): 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: 262914915 bytes.
Dumping objects ->
{3835337} normal block at 0x000001CA35139030, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x000001CA351391F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x000001CA351395E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835304} normal block at 0x000001CA35139AB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x000001CA35139880, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835262} normal block at 0x000001CA36FB6C30, 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) : {3835249} normal block at 0x000001CA35109C30, 8 bytes long.
 Data: <   5&#202;   > 00 00 0B 35 CA 01 00 00 
{3833957} normal block at 0x000001CA3510A860, 8 bytes long.
 Data: <&#224;&#232; 5&#202;   > E0 E8 1E 35 CA 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001CA35114990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CA350FB530, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001CA35115F70, 16 bytes long.
 Data: <&#200;k 5&#202;           > C8 6B 11 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CA35116600, 16 bytes long.
 Data: <&#160;k 5&#202;           > A0 6B 11 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CA3510F230, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001CA35116380, 16 bytes long.
 Data: <xk 5&#202;           > 78 6B 11 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CA35115BB0, 16 bytes long.
 Data: <Pk 5&#202;           > 50 6B 11 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CA35115CF0, 16 bytes long.
 Data: <(k 5&#202;           > 28 6B 11 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CA35116330, 16 bytes long.
 Data: < k 5&#202;           > 00 6B 11 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CA351107A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001CA35116470, 16 bytes long.
 Data: < ` 5&#202;           > 98 60 0F 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CA3510ED50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001CA35116290, 16 bytes long.
 Data: <p` 5&#202;           > 70 60 0F 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CA35115A70, 16 bytes long.
 Data: <H` 5&#202;           > 48 60 0F 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CA35115AC0, 16 bytes long.
 Data: < ` 5&#202;           > 20 60 0F 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CA351162E0, 16 bytes long.
 Data: <&#248;_ 5&#202;           > F8 5F 0F 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CA35116240, 16 bytes long.
 Data: <&#208;_ 5&#202;           > D0 5F 0F 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CA35115C50, 16 bytes long.
 Data: <&#168;_ 5&#202;           > A8 5F 0F 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CA3510EC30, 32 bytes long.
 Data: <CUDA_DEVICE=2 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 32 00 50 55 
{276} normal block at 0x000001CA35115A20, 16 bytes long.
 Data: < _ 5&#202;           > 80 5F 0F 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CA350F5F80, 320 bytes long.
 Data: < Z 5&#202;   0&#236; 5&#202;   > 20 5A 11 35 CA 01 00 00 30 EC 10 35 CA 01 00 00 
{274} normal block at 0x000001CA351159D0, 16 bytes long.
 Data: <&#224;j 5&#202;           > E0 6A 11 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CA351161F0, 16 bytes long.
 Data: <&#184;j 5&#202;           > B8 6A 11 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CA3510F170, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001CA35115DE0, 16 bytes long.
 Data: < j 5&#202;           > 90 6A 11 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CA3510F0B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001CA35116510, 16 bytes long.
 Data: <&#216;i 5&#202;           > D8 69 11 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CA35115D90, 16 bytes long.
 Data: <&#176;i 5&#202;           > B0 69 11 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CA35116100, 16 bytes long.
 Data: < i 5&#202;           > 88 69 11 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CA351158E0, 16 bytes long.
 Data: <`i 5&#202;           > 60 69 11 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CA35115930, 16 bytes long.
 Data: <8i 5&#202;           > 38 69 11 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CA35116830, 16 bytes long.
 Data: < i 5&#202;           > 10 69 11 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CA351166A0, 16 bytes long.
 Data: <   5&#202;           > 10 08 11 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CA35110810, 40 bytes long.
 Data: <&#160;f 5&#202;   0l&#251;6&#202;   > A0 66 11 35 CA 01 00 00 30 6C FB 36 CA 01 00 00 
{260} normal block at 0x000001CA35116150, 16 bytes long.
 Data: <&#240;h 5&#202;           > F0 68 11 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CA351160B0, 16 bytes long.
 Data: <&#200;h 5&#202;           > C8 68 11 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CA3510F590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001CA35116740, 16 bytes long.
 Data: <&#160;h 5&#202;           > A0 68 11 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CA351168A0, 992 bytes long.
 Data: <@g 5&#202;    &#245; 5&#202;   > 40 67 11 35 CA 01 00 00 90 F5 10 35 CA 01 00 00 
{92} normal block at 0x000001CA3510F1D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001CA3510A310, 16 bytes long.
 Data: <&#240;  5&#202;           > F0 08 11 35 CA 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001CA351108F0, 40 bytes long.
 Data: < &#163; 5&#202;   &#208;&#241; 5&#202;   > 10 A3 10 35 CA 01 00 00 D0 F1 10 35 CA 01 00 00 
{69} normal block at 0x000001CA3510AA40, 16 bytes long.
 Data: < &#234;&#184;&#192;&#247;           > 80 EA B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CA3510A9A0, 16 bytes long.
 Data: <@&#233;&#184;&#192;&#247;           > 40 E9 B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CA3510A770, 16 bytes long.
 Data: <&#248;W&#181;&#192;&#247;           > F8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CA3510A8B0, 16 bytes long.
 Data: <&#216;W&#181;&#192;&#247;           > D8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CA3510A400, 16 bytes long.
 Data: <P &#181;&#192;&#247;           > 50 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CA3510A900, 16 bytes long.
 Data: <0 &#181;&#192;&#247;           > 30 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CA35109F50, 16 bytes long.
 Data: <&#224; &#181;&#192;&#247;           > E0 02 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CA3510A810, 16 bytes long.
 Data: <  &#181;&#192;&#247;           > 10 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CA3510A090, 16 bytes long.
 Data: <p &#181;&#192;&#247;           > 70 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CA3510A270, 16 bytes long.
 Data: < &#192;&#179;&#192;&#247;           > 18 C0 B3 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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