Task 38642342

Name BACE_A16_A07_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND9807_0
Workunit 31589057
Created 6 May 2026, 14:40:39 UTC
Sent 6 May 2026, 14:40:49 UTC
Report deadline 11 May 2026, 14:40:49 UTC
Received 7 May 2026, 14:19:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 621314
Run time 7 hours 40 min 11 sec
CPU time 6 hours 57 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,603.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 584.00 MB
Peak swap size 5.17 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:03:00 (31168): wrapper (7.9.26016): starting
10:03:00 (31168): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A07_0.pdb
QB_A16_A07_0.xml
QB_A16_A07.inpcrd
QB_A16_A07_input.yaml
QB_A16_A07.pdb
QB_A16_A07.prmtop
QB_A16_A07_sys.xml
run.bat
run.sh
10:03:03 (31168): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:03:03 (31168): 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 'E:\DataDirectory\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 'E:\DataDirectory\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
17:40:50 (31168): C:/Windows/system32/cmd.exe exited; CPU time 25079.296875
17:40:50 (31168): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 528150499 bytes.
Dumping objects ->
{3835196} normal block at 0x00000266C9761100, 48 bytes long.
 Data: <PATH=E:\DataDire> 50 41 54 48 3D 45 3A 5C 44 61 74 61 44 69 72 65 
{3835185} normal block at 0x00000266C98A1F90, 32 bytes long.
 Data: <HOME=E:\DataDire> 48 4F 4D 45 3D 45 3A 5C 44 61 74 61 44 69 72 65 
{3835174} normal block at 0x00000266C98A2F50, 32 bytes long.
 Data: <TMP=E:\DataDirec> 54 4D 50 3D 45 3A 5C 44 61 74 61 44 69 72 65 63 
{3835163} normal block at 0x00000266C98A1F30, 32 bytes long.
 Data: <TEMP=E:\DataDire> 54 45 4D 50 3D 45 3A 5C 44 61 74 61 44 69 72 65 
{3835152} normal block at 0x00000266C98A20B0, 32 bytes long.
 Data: <TMPDIR=E:\DataDi> 54 4D 50 44 49 52 3D 45 3A 5C 44 61 74 61 44 69 
{3835121} normal block at 0x00000266C9760CA0, 48 bytes long.
 Data: <PATH=E:\DataDire> 50 41 54 48 3D 45 3A 5C 44 61 74 61 44 69 72 65 
..\api\boinc_api.cpp(309) : {3835108} normal block at 0x00000266C7BD6F20, 8 bytes long.
 Data: <  b&#201;f   > 00 00 62 C9 66 02 00 00 
{3833951} normal block at 0x00000266C7BD6660, 8 bytes long.
 Data: <&#208;%&#139;&#201;f   > D0 25 8B C9 66 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000266C7BE0E10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000266C7BCA040, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000266C7BE2A80, 16 bytes long.
 Data: < A&#190;&#199;f           > 98 41 BE C7 66 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000266C7BE2DF0, 16 bytes long.
 Data: <pA&#190;&#199;f           > 70 41 BE C7 66 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000266C7BDD930, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000266C7BE2A30, 16 bytes long.
 Data: <HA&#190;&#199;f           > 48 41 BE C7 66 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000266C7BE28A0, 16 bytes long.
 Data: < A&#190;&#199;f           > 20 41 BE C7 66 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000266C7BE2760, 16 bytes long.
 Data: <&#248;@&#190;&#199;f           > F8 40 BE C7 66 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000266C7BE2670, 16 bytes long.
 Data: <&#208;@&#190;&#199;f           > D0 40 BE C7 66 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000266C7BDB790, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000266C7BE25D0, 16 bytes long.
 Data: < &#205;&#188;&#199;f           > 08 CD BC C7 66 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000266C7BDCC10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000266C7BE29E0, 16 bytes long.
 Data: <&#224;&#204;&#188;&#199;f           > E0 CC BC C7 66 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000266C7BE2170, 16 bytes long.
 Data: <&#184;&#204;&#188;&#199;f           > B8 CC BC C7 66 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000266C7BE2D50, 16 bytes long.
 Data: < &#204;&#188;&#199;f           > 90 CC BC C7 66 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000266C7BE2580, 16 bytes long.
 Data: <h&#204;&#188;&#199;f           > 68 CC BC C7 66 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000266C7BE2620, 16 bytes long.
 Data: <@&#204;&#188;&#199;f           > 40 CC BC C7 66 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000266C7BE2080, 16 bytes long.
 Data: < &#204;&#188;&#199;f           > 18 CC BC C7 66 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000266C7BDD5D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000266C7BE2530, 16 bytes long.
 Data: <&#240;&#203;&#188;&#199;f           > F0 CB BC C7 66 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000266C7BCCBF0, 320 bytes long.
 Data: <0%&#190;&#199;f   &#208;&#213;&#189;&#199;f   > 30 25 BE C7 66 02 00 00 D0 D5 BD C7 66 02 00 00 
{271} normal block at 0x00000266C7BE1EF0, 16 bytes long.
 Data: <&#176;@&#190;&#199;f           > B0 40 BE C7 66 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000266C7BE2C60, 16 bytes long.
 Data: < @&#190;&#199;f           > 88 40 BE C7 66 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000266C7BDD4B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000266C7BE2490, 16 bytes long.
 Data: <`@&#190;&#199;f           > 60 40 BE C7 66 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000266C7BDD2D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000266C7BE23F0, 16 bytes long.
 Data: <&#168;?&#190;&#199;f           > A8 3F BE C7 66 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000266C7BE2030, 16 bytes long.
 Data: < ?&#190;&#199;f           > 80 3F BE C7 66 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000266C7BE1FE0, 16 bytes long.
 Data: <X?&#190;&#199;f           > 58 3F BE C7 66 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000266C7BE27B0, 16 bytes long.
 Data: <0?&#190;&#199;f           > 30 3F BE C7 66 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000266C7BE22B0, 16 bytes long.
 Data: < ?&#190;&#199;f           > 08 3F BE C7 66 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000266C7BE2800, 16 bytes long.
 Data: <&#224;>&#190;&#199;f           > E0 3E BE C7 66 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000266C7BE2260, 16 bytes long.
 Data: < &#187;&#189;&#199;f           > 80 BB BD C7 66 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000266C7BDBB80, 40 bytes long.
 Data: <`"&#190;&#199;f   &#160; v&#201;f   > 60 22 BE C7 66 02 00 00 A0 0C 76 C9 66 02 00 00 
{257} normal block at 0x00000266C7BE23A0, 16 bytes long.
 Data: <&#192;>&#190;&#199;f           > C0 3E BE C7 66 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000266C7BE2990, 16 bytes long.
 Data: < >&#190;&#199;f           > 98 3E BE C7 66 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000266C7BDD690, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000266C7BE1F90, 16 bytes long.
 Data: <p>&#190;&#199;f           > 70 3E BE C7 66 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000266C7BE3E70, 992 bytes long.
 Data: <  &#190;&#199;f    &#214;&#189;&#199;f   > 90 1F BE C7 66 02 00 00 90 D6 BD C7 66 02 00 00 
{89} normal block at 0x00000266C7BDCDF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000266C7BD6980, 16 bytes long.
 Data: <P&#185;&#189;&#199;f           > 50 B9 BD C7 66 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000266C7BDB950, 40 bytes long.
 Data: < i&#189;&#199;f   &#240;&#205;&#189;&#199;f   > 80 69 BD C7 66 02 00 00 F0 CD BD C7 66 02 00 00 
{66} normal block at 0x00000266C7BD6ED0, 16 bytes long.
 Data: < &#234;&#206;&#174;&#246;           > 80 EA CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000266C7BD7060, 16 bytes long.
 Data: <@&#233;&#206;&#174;&#246;           > 40 E9 CE AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000266C7BD71A0, 16 bytes long.
 Data: <&#248;W&#203;&#174;&#246;           > F8 57 CB AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000266C7BD6E80, 16 bytes long.
 Data: <&#216;W&#203;&#174;&#246;           > D8 57 CB AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000266C7BD7150, 16 bytes long.
 Data: <P &#203;&#174;&#246;           > 50 04 CB AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000266C7BD73D0, 16 bytes long.
 Data: <0 &#203;&#174;&#246;           > 30 04 CB AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000266C7BD7330, 16 bytes long.
 Data: <&#224; &#203;&#174;&#246;           > E0 02 CB AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000266C7BD6E30, 16 bytes long.
 Data: <  &#203;&#174;&#246;           > 10 04 CB AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000266C7BD7380, 16 bytes long.
 Data: <p &#203;&#174;&#246;           > 70 04 CB AE F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000266C7BD7420, 16 bytes long.
 Data: < &#192;&#201;&#174;&#246;           > 18 C0 C9 AE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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