Task 38607690

Name BACE_A30_A20_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND0516_0
Workunit 31561141
Created 14 Apr 2026, 12:47:11 UTC
Sent 14 Apr 2026, 12:47:27 UTC
Report deadline 19 Apr 2026, 12:47:27 UTC
Received 15 Apr 2026, 12:59:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605006
Run time 4 hours 41 min 6 sec
CPU time 4 hours 6 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 691.44 MB
Peak swap size 13.11 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:59:21 (24748): wrapper (7.9.26016): starting
09:59:21 (24748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A20_0.pdb
QB_A30_A20_0.xml
QB_A30_A20.inpcrd
QB_A30_A20_input.yaml
QB_A30_A20.pdb
QB_A30_A20.prmtop
QB_A30_A20_sys.xml
run.bat
run.sh
09:59:22 (24748): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:59:22 (24748): 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:\BOINC\005\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:\BOINC\005\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
14:39:39 (24748): C:/Windows/system32/cmd.exe exited; CPU time 14764.156250
14:39:39 (24748): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 503709443 bytes.
Dumping objects ->
{3835246} normal block at 0x0000025B342E6300, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835235} normal block at 0x0000025B361743A0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835224} normal block at 0x0000025B361735C0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835213} normal block at 0x0000025B36173320, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835202} normal block at 0x0000025B36173DA0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835171} normal block at 0x0000025B342E5F80, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835160} normal block at 0x0000025B3432EBE0, 140 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) : {3835157} normal block at 0x0000025B342DD670, 8 bytes long.
 Data: <  (4[   > 00 00 28 34 5B 02 00 00 
{3834543} normal block at 0x0000025B3432DBA0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x0000025B342DD120, 8 bytes long.
 Data: <`7 6[   > 60 37 1B 36 5B 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000025B342D1E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025B342CFAD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x0000025B342E52D0, 16 bytes long.
 Data: <&#184;Z.4[           > B8 5A 2E 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025B342E4920, 16 bytes long.
 Data: < Z.4[           > 90 5A 2E 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025B342E0AB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x0000025B342E44C0, 16 bytes long.
 Data: <hZ.4[           > 68 5A 2E 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025B342E50F0, 16 bytes long.
 Data: <@Z.4[           > 40 5A 2E 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025B342E4560, 16 bytes long.
 Data: < Z.4[           > 18 5A 2E 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025B342E4F60, 16 bytes long.
 Data: <&#240;Y.4[           > F0 59 2E 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025B342E5EA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x0000025B342E4420, 16 bytes long.
 Data: <  -4[           > 08 13 2D 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025B342E0810, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x0000025B342E4600, 16 bytes long.
 Data: <&#224; -4[           > E0 12 2D 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025B342E4F10, 16 bytes long.
 Data: <&#184; -4[           > B8 12 2D 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025B342E5280, 16 bytes long.
 Data: <  -4[           > 90 12 2D 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025B342E5320, 16 bytes long.
 Data: <h -4[           > 68 12 2D 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025B342E4830, 16 bytes long.
 Data: <@ -4[           > 40 12 2D 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025B342E4DD0, 16 bytes long.
 Data: <  -4[           > 18 12 2D 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025B342E0E70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x0000025B342E4C90, 16 bytes long.
 Data: <&#240; -4[           > F0 11 2D 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025B342D11F0, 320 bytes long.
 Data: < L.4[   p .4[   > 90 4C 2E 34 5B 02 00 00 70 0E 2E 34 5B 02 00 00 
{266} normal block at 0x0000025B342E4C40, 16 bytes long.
 Data: <&#208;Y.4[           > D0 59 2E 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025B342E4D80, 16 bytes long.
 Data: <&#168;Y.4[           > A8 59 2E 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025B342E09F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x0000025B342E4BF0, 16 bytes long.
 Data: < Y.4[           > 80 59 2E 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025B342E0750, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x0000025B342E4E20, 16 bytes long.
 Data: <&#200;X.4[           > C8 58 2E 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025B342E46A0, 16 bytes long.
 Data: <&#160;X.4[           > A0 58 2E 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025B342E4BA0, 16 bytes long.
 Data: <xX.4[           > 78 58 2E 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025B342E48D0, 16 bytes long.
 Data: <PX.4[           > 50 58 2E 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025B342E4880, 16 bytes long.
 Data: <(X.4[           > 28 58 2E 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025B342E4B50, 16 bytes long.
 Data: < X.4[           > 00 58 2E 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025B342E4740, 16 bytes long.
 Data: < &#225;,4[           > 20 E1 2C 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000025B342CE120, 40 bytes long.
 Data: <@G.4[    _.4[   > 40 47 2E 34 5B 02 00 00 80 5F 2E 34 5B 02 00 00 
{252} normal block at 0x0000025B342E43D0, 16 bytes long.
 Data: <&#224;W.4[           > E0 57 2E 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000025B342E4B00, 16 bytes long.
 Data: <&#184;W.4[           > B8 57 2E 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000025B342E0330, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x0000025B342E4A10, 16 bytes long.
 Data: < W.4[           > 90 57 2E 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000025B342E5790, 992 bytes long.
 Data: < J.4[   0 .4[   > 10 4A 2E 34 5B 02 00 00 30 03 2E 34 5B 02 00 00 
{84} normal block at 0x0000025B342E0A50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x0000025B342DC9F0, 16 bytes long.
 Data: < &#214;,4[           > 00 D6 2C 34 5B 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000025B342CD600, 40 bytes long.
 Data: <&#240;&#201;-4[   P .4[   > F0 C9 2D 34 5B 02 00 00 50 0A 2E 34 5B 02 00 00 
{61} normal block at 0x0000025B342DCF90, 16 bytes long.
 Data: < &#234; R&#247;           > 80 EA 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025B342DD580, 16 bytes long.
 Data: <@&#233; R&#247;           > 40 E9 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025B342DD6C0, 16 bytes long.
 Data: <&#248;W R&#247;           > F8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025B342DCFE0, 16 bytes long.
 Data: <&#216;W R&#247;           > D8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025B342DD530, 16 bytes long.
 Data: <P  R&#247;           > 50 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000025B342DCEA0, 16 bytes long.
 Data: <0  R&#247;           > 30 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000025B342DD800, 16 bytes long.
 Data: <&#224;  R&#247;           > E0 02 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000025B342DCEF0, 16 bytes long.
 Data: <   R&#247;           > 10 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000025B342DD940, 16 bytes long.
 Data: <p  R&#247;           > 70 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x0000025B342DD2B0, 16 bytes long.
 Data: < &#192;&#254;Q&#247;           > 18 C0 FE 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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