Task 38599306

Name BACE_A24_A32_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND8421_1
Workunit 31554247
Created 8 Apr 2026, 16:49:20 UTC
Sent 8 Apr 2026, 16:49:26 UTC
Report deadline 13 Apr 2026, 16:49:26 UTC
Received 8 Apr 2026, 21:06:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631297
Run time 4 hours 15 min 9 sec
CPU time 3 hours 58 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,402.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 672.00 MB
Peak swap size 6.79 GB
Peak disk usage 4.19 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:50:49 (25980): wrapper (7.9.26016): starting
18:50:49 (25980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A32_0.pdb
QB_A24_A32_0.xml
QB_A24_A32.inpcrd
QB_A24_A32_input.yaml
QB_A24_A32.pdb
QB_A24_A32.prmtop
QB_A24_A32_sys.xml
run.bat
run.sh
18:50:50 (25980): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:50:50 (25980): 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\0\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\0\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
23:05:00 (25980): C:/Windows/system32/cmd.exe exited; CPU time 14324.781250
23:05:00 (25980): 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: 230219791 bytes.
Dumping objects ->
{3835238} normal block at 0x000001754B9F4970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x0000017549C74CB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000017549C74D20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835205} normal block at 0x0000017549C75340, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x0000017549C751F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835163} normal block at 0x000001754B997330, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835152} normal block at 0x000001754B9AF260, 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) : {3835149} normal block at 0x0000017549C6E0A0, 8 bytes long.
 Data: <   Ju   > 00 00 0A 4A 75 01 00 00 
{3834547} normal block at 0x000001754B9AF470, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000017549C6D920, 8 bytes long.
 Data: <0&#234;&#212;Iu   > 30 EA D4 49 75 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000017549C60A80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017549C626D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000017549C765E0, 16 bytes long.
 Data: <&#168;k&#199;Iu           > A8 6B C7 49 75 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017549C76540, 16 bytes long.
 Data: < k&#199;Iu           > 80 6B C7 49 75 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017549C6F980, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000017549C76180, 16 bytes long.
 Data: <Xk&#199;Iu           > 58 6B C7 49 75 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017549C75D20, 16 bytes long.
 Data: <0k&#199;Iu           > 30 6B C7 49 75 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017549C76130, 16 bytes long.
 Data: < k&#199;Iu           > 08 6B C7 49 75 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017549C76770, 16 bytes long.
 Data: <&#224;j&#199;Iu           > E0 6A C7 49 75 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017549C75260, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000017549C75C80, 16 bytes long.
 Data: <  &#198;Iu           > 08 08 C6 49 75 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017549C704C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000017549C75C30, 16 bytes long.
 Data: <&#224; &#198;Iu           > E0 07 C6 49 75 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017549C75BE0, 16 bytes long.
 Data: <&#184; &#198;Iu           > B8 07 C6 49 75 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017549C76400, 16 bytes long.
 Data: <  &#198;Iu           > 90 07 C6 49 75 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017549C761D0, 16 bytes long.
 Data: <h &#198;Iu           > 68 07 C6 49 75 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017549C75EB0, 16 bytes long.
 Data: <@ &#198;Iu           > 40 07 C6 49 75 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017549C75B40, 16 bytes long.
 Data: <  &#198;Iu           > 18 07 C6 49 75 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017549C6F920, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000017549C75FF0, 16 bytes long.
 Data: <&#240; &#198;Iu           > F0 06 C6 49 75 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017549C606F0, 320 bytes long.
 Data: <&#240;_&#199;Iu    &#249;&#198;Iu   > F0 5F C7 49 75 01 00 00 20 F9 C6 49 75 01 00 00 
{275} normal block at 0x0000017549C75CD0, 16 bytes long.
 Data: <&#192;j&#199;Iu           > C0 6A C7 49 75 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017549C76270, 16 bytes long.
 Data: < j&#199;Iu           > 98 6A C7 49 75 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017549C6FF80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000017549C75AF0, 16 bytes long.
 Data: <pj&#199;Iu           > 70 6A C7 49 75 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017549C6FAA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000017549C75E60, 16 bytes long.
 Data: <&#184;i&#199;Iu           > B8 69 C7 49 75 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017549C76630, 16 bytes long.
 Data: < i&#199;Iu           > 90 69 C7 49 75 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017549C76680, 16 bytes long.
 Data: <hi&#199;Iu           > 68 69 C7 49 75 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017549C764F0, 16 bytes long.
 Data: <@i&#199;Iu           > 40 69 C7 49 75 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017549C75D70, 16 bytes long.
 Data: < i&#199;Iu           > 18 69 C7 49 75 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017549C75DC0, 16 bytes long.
 Data: <&#240;h&#199;Iu           > F0 68 C7 49 75 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017549C76590, 16 bytes long.
 Data: < N&#199;Iu           > 00 4E C7 49 75 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017549C74E00, 40 bytes long.
 Data: < e&#199;Iu   0s Ku   > 90 65 C7 49 75 01 00 00 30 73 99 4B 75 01 00 00 
{261} normal block at 0x0000017549C75AA0, 16 bytes long.
 Data: <&#208;h&#199;Iu           > D0 68 C7 49 75 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017549C76310, 16 bytes long.
 Data: <&#168;h&#199;Iu           > A8 68 C7 49 75 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017549C70520, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000017549C76090, 16 bytes long.
 Data: < h&#199;Iu           > 80 68 C7 49 75 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017549C76880, 992 bytes long.
 Data: < `&#199;Iu     &#199;Iu   > 90 60 C7 49 75 01 00 00 20 05 C7 49 75 01 00 00 
{93} normal block at 0x0000017549C6FCE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000017549C6DFB0, 16 bytes long.
 Data: < &#220;&#197;Iu           > 00 DC C5 49 75 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000017549C5DC00, 40 bytes long.
 Data: <&#176;&#223;&#198;Iu   &#224;&#252;&#198;Iu   > B0 DF C6 49 75 01 00 00 E0 FC C6 49 75 01 00 00 
{70} normal block at 0x0000017549C6D9C0, 16 bytes long.
 Data: < &#234;&#160;W&#247;           > 80 EA A0 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017549C6D330, 16 bytes long.
 Data: <@&#233;&#160;W&#247;           > 40 E9 A0 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017549C6D600, 16 bytes long.
 Data: <&#248;W W&#247;           > F8 57 9D 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017549C6D650, 16 bytes long.
 Data: <&#216;W W&#247;           > D8 57 9D 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017549C6DCE0, 16 bytes long.
 Data: <P  W&#247;           > 50 04 9D 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017549C6DBF0, 16 bytes long.
 Data: <0  W&#247;           > 30 04 9D 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017549C6D4C0, 16 bytes long.
 Data: <&#224;  W&#247;           > E0 02 9D 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017549C6E0F0, 16 bytes long.
 Data: <   W&#247;           > 10 04 9D 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017549C6D790, 16 bytes long.
 Data: <p  W&#247;           > 70 04 9D 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017549C6D560, 16 bytes long.
 Data: < &#192;&#155;W&#247;           > 18 C0 9B 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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