Task 38602552

Name BACE_A18_A33_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND4097_0
Workunit 31556945
Created 10 Apr 2026, 3:37:47 UTC
Sent 10 Apr 2026, 3:38:05 UTC
Report deadline 15 Apr 2026, 3:38:05 UTC
Received 10 Apr 2026, 17:12:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 6 hours 41 min
CPU time 6 hours 3 min 4 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 619.73 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>
05:20:34 (9884): wrapper (7.9.26016): starting
05:20:34 (9884): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A33_0.pdb
QB_A18_A33_0.xml
QB_A18_A33.inpcrd
QB_A18_A33_input.yaml
QB_A18_A33.pdb
QB_A18_A33.prmtop
QB_A18_A33_sys.xml
run.bat
run.sh
05:20:35 (9884): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:20:35 (9884): 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
12:00:55 (9884): C:/Windows/system32/cmd.exe exited; CPU time 21784.546875
12:00:55 (9884): 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: 293639397 bytes.
Dumping objects ->
{3835566} normal block at 0x0000027CC80352D0, 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 0x0000027CC80351F0, 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 0x0000027CC8035180, 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 0x0000027CC80350A0, 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 0x0000027CC8034E00, 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 0x0000027CC9D17340, 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 0x0000027CC810ECA0, 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 0x0000027CC802E530, 8 bytes long.
 Data: <   &#200;|   > 00 00 00 C8 7C 02 00 00 
{3834701} normal block at 0x0000027CC9C2EE80, 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 0x0000027CC802EA80, 8 bytes long.
 Data: <`Z&#218;&#201;|   > 60 5A DA C9 7C 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000027CC8022070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027CC8022D90, 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 0x0000027CC8035A70, 16 bytes long.
 Data: < j &#200;|           > 88 6A 03 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027CC8035980, 16 bytes long.
 Data: <`j &#200;|           > 60 6A 03 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027CC80310C0, 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 0x0000027CC80357F0, 16 bytes long.
 Data: <8j &#200;|           > 38 6A 03 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027CC8036470, 16 bytes long.
 Data: < j &#200;|           > 10 6A 03 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027CC8036420, 16 bytes long.
 Data: <&#232;i &#200;|           > E8 69 03 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027CC80362E0, 16 bytes long.
 Data: <&#192;i &#200;|           > C0 69 03 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027CC801E0D0, 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 0x0000027CC8036290, 16 bytes long.
 Data: <&#248;&#254; &#200;|           > F8 FE 01 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027CC8031780, 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 0x0000027CC80358E0, 16 bytes long.
 Data: <&#208;&#254; &#200;|           > D0 FE 01 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027CC8036060, 16 bytes long.
 Data: <&#168;&#254; &#200;|           > A8 FE 01 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027CC80363D0, 16 bytes long.
 Data: < &#254; &#200;|           > 80 FE 01 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027CC8035F20, 16 bytes long.
 Data: <X&#254; &#200;|           > 58 FE 01 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027CC8035FC0, 16 bytes long.
 Data: <0&#254; &#200;|           > 30 FE 01 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027CC8035F70, 16 bytes long.
 Data: < &#254; &#200;|           > 08 FE 01 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027CC8031720, 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 0x0000027CC8036330, 16 bytes long.
 Data: <&#224;&#253; &#200;|           > E0 FD 01 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027CC801FDE0, 320 bytes long.
 Data: <0c &#200;|      &#200;|   > 30 63 03 C8 7C 02 00 00 20 17 03 C8 7C 02 00 00 
{272} normal block at 0x0000027CC80361F0, 16 bytes long.
 Data: <&#160;i &#200;|           > A0 69 03 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027CC8035890, 16 bytes long.
 Data: <xi &#200;|           > 78 69 03 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027CC8031E40, 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 0x0000027CC80357A0, 16 bytes long.
 Data: <Pi &#200;|           > 50 69 03 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027CC8031FC0, 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 0x0000027CC8036240, 16 bytes long.
 Data: < h &#200;|           > 98 68 03 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027CC8036150, 16 bytes long.
 Data: <ph &#200;|           > 70 68 03 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027CC8036010, 16 bytes long.
 Data: <Hh &#200;|           > 48 68 03 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027CC80361A0, 16 bytes long.
 Data: < h &#200;|           > 20 68 03 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027CC8035ED0, 16 bytes long.
 Data: <&#248;g &#200;|           > F8 67 03 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027CC8035840, 16 bytes long.
 Data: <&#208;g &#200;|           > D0 67 03 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027CC8035E80, 16 bytes long.
 Data: <@&#225; &#200;|           > 40 E1 01 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027CC801E140, 40 bytes long.
 Data: < ^ &#200;|   @s&#209;&#201;|   > 80 5E 03 C8 7C 02 00 00 40 73 D1 C9 7C 02 00 00 
{258} normal block at 0x0000027CC8035CF0, 16 bytes long.
 Data: <&#176;g &#200;|           > B0 67 03 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027CC8036100, 16 bytes long.
 Data: < g &#200;|           > 88 67 03 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027CC80318A0, 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 0x0000027CC80365B0, 16 bytes long.
 Data: <`g &#200;|           > 60 67 03 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000027CC8036760, 992 bytes long.
 Data: <&#176;e &#200;|   &#160;  &#200;|   > B0 65 03 C8 7C 02 00 00 A0 18 03 C8 7C 02 00 00 
{90} normal block at 0x0000027CC80311E0, 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 0x0000027CC802EA30, 16 bytes long.
 Data: <&#176;&#195; &#200;|           > B0 C3 01 C8 7C 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000027CC801C3B0, 40 bytes long.
 Data: <0&#234; &#200;|   &#224;  &#200;|   > 30 EA 02 C8 7C 02 00 00 E0 11 03 C8 7C 02 00 00 
{67} normal block at 0x0000027CC802DEF0, 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 0x0000027CC802E260, 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 0x0000027CC802E490, 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 0x0000027CC802E3F0, 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 0x0000027CC802E850, 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 0x0000027CC802E940, 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 0x0000027CC802E710, 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 0x0000027CC802E3A0, 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 0x0000027CC802EAD0, 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 0x0000027CC802E350, 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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