Task 38616630

Name BACE_A24_A32_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND2884_0
Workunit 31568441
Created 17 Apr 2026, 21:48:07 UTC
Sent 17 Apr 2026, 21:48:17 UTC
Report deadline 22 Apr 2026, 21:48:17 UTC
Received 18 Apr 2026, 15:56:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640529
Run time 5 hours 4 min 49 sec
CPU time 5 hours 4 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,960.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 618.37 MB
Peak swap size 5.23 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:53:27 (12888): wrapper (7.9.26016): starting
03:53:27 (12888): 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
03:53:28 (12888): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:53:28 (12888): 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 'D:\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 'D:\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
08:55:49 (12888): C:/Windows/system32/cmd.exe exited; CPU time 18289.359375
08:55:49 (12888): 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: 194190457 bytes.
Dumping objects ->
{3835201} normal block at 0x000001C79BA39650, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835190} normal block at 0x000001C79D6B9800, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835179} normal block at 0x000001C79D6B99E0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835168} normal block at 0x000001C79D6B8F00, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835157} normal block at 0x000001C79D6B9740, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835126} normal block at 0x000001C79BA39960, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835113} normal block at 0x000001C79BA2D910, 8 bytes long.
 Data: <  &#222;&#155;&#199;   > 00 00 DE 9B C7 01 00 00 
{3833959} normal block at 0x000001C79BA2D230, 8 bytes long.
 Data: <&#208; &#162;&#155;&#199;   > D0 20 A2 9B C7 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C79BA25120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C79BA25DD0, 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 0x000001C79BA3A280, 16 bytes long.
 Data: < &#178;&#163;&#155;&#199;           > 98 B2 A3 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C79BA3A6E0, 16 bytes long.
 Data: <p&#178;&#163;&#155;&#199;           > 70 B2 A3 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C79BA33990, 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 0x000001C79BA3A370, 16 bytes long.
 Data: <H&#178;&#163;&#155;&#199;           > 48 B2 A3 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C79BA3A230, 16 bytes long.
 Data: < &#178;&#163;&#155;&#199;           > 20 B2 A3 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C79BA3A1E0, 16 bytes long.
 Data: <&#248;&#177;&#163;&#155;&#199;           > F8 B1 A3 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C79BA3A140, 16 bytes long.
 Data: <&#208;&#177;&#163;&#155;&#199;           > D0 B1 A3 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C79BA39AB0, 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 0x000001C79BA3A0F0, 16 bytes long.
 Data: <8 &#162;&#155;&#199;           > 38 17 A2 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C79BA33270, 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 0x000001C79BA3A5F0, 16 bytes long.
 Data: <  &#162;&#155;&#199;           > 10 17 A2 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C79BA3AD70, 16 bytes long.
 Data: <&#232; &#162;&#155;&#199;           > E8 16 A2 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C79BA3A4B0, 16 bytes long.
 Data: <&#192; &#162;&#155;&#199;           > C0 16 A2 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C79BA3AC80, 16 bytes long.
 Data: <  &#162;&#155;&#199;           > 98 16 A2 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C79BA3AC30, 16 bytes long.
 Data: <p &#162;&#155;&#199;           > 70 16 A2 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C79BA3A0A0, 16 bytes long.
 Data: <H &#162;&#155;&#199;           > 48 16 A2 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C79BA33A50, 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 0x000001C79BA3AEB0, 16 bytes long.
 Data: <  &#162;&#155;&#199;           > 20 16 A2 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C79BA21620, 320 bytes long.
 Data: <&#176;&#174;&#163;&#155;&#199;   P:&#163;&#155;&#199;   > B0 AE A3 9B C7 01 00 00 50 3A A3 9B C7 01 00 00 
{275} normal block at 0x000001C79BA3A730, 16 bytes long.
 Data: <&#176;&#177;&#163;&#155;&#199;           > B0 B1 A3 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C79BA3ABE0, 16 bytes long.
 Data: < &#177;&#163;&#155;&#199;           > 88 B1 A3 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C79BA338D0, 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 0x000001C79BA3AB90, 16 bytes long.
 Data: <`&#177;&#163;&#155;&#199;           > 60 B1 A3 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C79BA336F0, 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 0x000001C79BA3A050, 16 bytes long.
 Data: <&#168;&#176;&#163;&#155;&#199;           > A8 B0 A3 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C79BA3AB40, 16 bytes long.
 Data: < &#176;&#163;&#155;&#199;           > 80 B0 A3 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C79BA3AAF0, 16 bytes long.
 Data: <X&#176;&#163;&#155;&#199;           > 58 B0 A3 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C79BA3A960, 16 bytes long.
 Data: <0&#176;&#163;&#155;&#199;           > 30 B0 A3 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C79BA3A000, 16 bytes long.
 Data: < &#176;&#163;&#155;&#199;           > 08 B0 A3 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C79BA3A820, 16 bytes long.
 Data: <&#224;&#175;&#163;&#155;&#199;           > E0 AF A3 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C79BA3A7D0, 16 bytes long.
 Data: <@&#154;&#163;&#155;&#199;           > 40 9A A3 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C79BA39A40, 40 bytes long.
 Data: <&#208;&#167;&#163;&#155;&#199;   ` &#163;&#155;&#199;   > D0 A7 A3 9B C7 01 00 00 60 99 A3 9B C7 01 00 00 
{261} normal block at 0x000001C79BA3A8C0, 16 bytes long.
 Data: <&#192;&#175;&#163;&#155;&#199;           > C0 AF A3 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C79BA3A9B0, 16 bytes long.
 Data: < &#175;&#163;&#155;&#199;           > 98 AF A3 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C79BA33630, 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 0x000001C79BA3A3C0, 16 bytes long.
 Data: <p&#175;&#163;&#155;&#199;           > 70 AF A3 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C79BA3AF70, 992 bytes long.
 Data: <&#192;&#163;&#163;&#155;&#199;   06&#163;&#155;&#199;   > C0 A3 A3 9B C7 01 00 00 30 36 A3 9B C7 01 00 00 
{93} normal block at 0x000001C79BA33450, 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 0x000001C79BA2DB90, 16 bytes long.
 Data: <P.&#162;&#155;&#199;           > 50 2E A2 9B C7 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001C79BA22E50, 40 bytes long.
 Data: < &#219;&#162;&#155;&#199;   P4&#163;&#155;&#199;   > 90 DB A2 9B C7 01 00 00 50 34 A3 9B C7 01 00 00 
{70} normal block at 0x000001C79BA2D1E0, 16 bytes long.
 Data: < &#234;&#213;&#169;&#247;           > 80 EA D5 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C79BA2DA00, 16 bytes long.
 Data: <@&#233;&#213;&#169;&#247;           > 40 E9 D5 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C79BA2D730, 16 bytes long.
 Data: <&#248;W&#210;&#169;&#247;           > F8 57 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C79BA2DE60, 16 bytes long.
 Data: <&#216;W&#210;&#169;&#247;           > D8 57 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C79BA2DDC0, 16 bytes long.
 Data: <P &#210;&#169;&#247;           > 50 04 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C79BA2D0A0, 16 bytes long.
 Data: <0 &#210;&#169;&#247;           > 30 04 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C79BA2D780, 16 bytes long.
 Data: <&#224; &#210;&#169;&#247;           > E0 02 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C79BA2D410, 16 bytes long.
 Data: <  &#210;&#169;&#247;           > 10 04 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C79BA2D820, 16 bytes long.
 Data: <p &#210;&#169;&#247;           > 70 04 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C79BA2D190, 16 bytes long.
 Data: < &#192;&#208;&#169;&#247;           > 18 C0 D0 A9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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