Task 38600030

Name BACE_A30_A20_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND3053_2
Workunit 31554603
Created 8 Apr 2026, 23:22:46 UTC
Sent 8 Apr 2026, 23:22:58 UTC
Report deadline 13 Apr 2026, 23:22:58 UTC
Received 9 Apr 2026, 2:11:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 604231
Run time 2 hours 16 min 32 sec
CPU time 2 hours 16 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,585.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.38 MB
Peak swap size 13.12 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:58:18 (23792): wrapper (7.9.26016): starting
18:58:18 (23792): 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
18:58:19 (23792): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:58:19 (23792): 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 'M:\BOINC\slots\2\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 'M:\BOINC\slots\2\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
21:08:37 (23792): C:/Windows/system32/cmd.exe exited; CPU time 8192.218750
21:08:37 (23792): 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: 128138637 bytes.
Dumping objects ->
{3835623} normal block at 0x000001A7C23E5080, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835612} normal block at 0x000001A7C41204D0, 32 bytes long.
 Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835601} normal block at 0x000001A7C411FD50, 32 bytes long.
 Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835590} normal block at 0x000001A7C4120230, 32 bytes long.
 Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835579} normal block at 0x000001A7C411F690, 32 bytes long.
 Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C 
{3835548} normal block at 0x000001A7C23E5320, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835537} normal block at 0x000001A7C244A570, 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) : {3835534} normal block at 0x000001A7C23DD370, 8 bytes long.
 Data: <  5&#194;&#167;   > 00 00 35 C2 A7 01 00 00 
{3834734} normal block at 0x000001A7C244A4A0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001A7C23DDE10, 8 bytes long.
 Data: <p&#235;&#254;&#195;&#167;   > 70 EB FE C3 A7 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A7C23D0B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A7C23D2100, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001A7C23E6140, 16 bytes long.
 Data: < k>&#194;&#167;           > 18 6B 3E C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A7C23E6460, 16 bytes long.
 Data: <&#240;j>&#194;&#167;           > F0 6A 3E C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A7C23DFA30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001A7C23E60F0, 16 bytes long.
 Data: <&#200;j>&#194;&#167;           > C8 6A 3E C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A7C23E5C40, 16 bytes long.
 Data: <&#160;j>&#194;&#167;           > A0 6A 3E C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A7C23E59C0, 16 bytes long.
 Data: <xj>&#194;&#167;           > 78 6A 3E C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A7C23E60A0, 16 bytes long.
 Data: <Pj>&#194;&#167;           > 50 6A 3E C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A7C23E5240, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001A7C23E5920, 16 bytes long.
 Data: < &#244;<&#194;&#167;           > 18 F4 3C C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A7C23DFAF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001A7C23E6050, 16 bytes long.
 Data: <&#240;&#243;<&#194;&#167;           > F0 F3 3C C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A7C23E5F60, 16 bytes long.
 Data: <&#200;&#243;<&#194;&#167;           > C8 F3 3C C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A7C23E5F10, 16 bytes long.
 Data: <&#160;&#243;<&#194;&#167;           > A0 F3 3C C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A7C23E6780, 16 bytes long.
 Data: <x&#243;<&#194;&#167;           > 78 F3 3C C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A7C23E5D30, 16 bytes long.
 Data: <P&#243;<&#194;&#167;           > 50 F3 3C C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A7C23E65A0, 16 bytes long.
 Data: <(&#243;<&#194;&#167;           > 28 F3 3C C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A7C23DFC10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001A7C23E5E20, 16 bytes long.
 Data: < &#243;<&#194;&#167;           > 00 F3 3C C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A7C23CF300, 320 bytes long.
 Data: < ^>&#194;&#167;    &#252;=&#194;&#167;   > 20 5E 3E C2 A7 01 00 00 10 FC 3D C2 A7 01 00 00 
{277} normal block at 0x000001A7C23E5970, 16 bytes long.
 Data: <0j>&#194;&#167;           > 30 6A 3E C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A7C23E6190, 16 bytes long.
 Data: < j>&#194;&#167;           > 08 6A 3E C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A7C23DF9D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001A7C23E6730, 16 bytes long.
 Data: <&#224;i>&#194;&#167;           > E0 69 3E C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A7C23DF730, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001A7C23E6000, 16 bytes long.
 Data: <(i>&#194;&#167;           > 28 69 3E C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A7C23E5EC0, 16 bytes long.
 Data: < i>&#194;&#167;           > 00 69 3E C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A7C23E62D0, 16 bytes long.
 Data: <&#216;h>&#194;&#167;           > D8 68 3E C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A7C23E5880, 16 bytes long.
 Data: <&#176;h>&#194;&#167;           > B0 68 3E C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A7C23E6230, 16 bytes long.
 Data: < h>&#194;&#167;           > 88 68 3E C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A7C23E6550, 16 bytes long.
 Data: <`h>&#194;&#167;           > 60 68 3E C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A7C23E5DD0, 16 bytes long.
 Data: < L>&#194;&#167;           > 90 4C 3E C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A7C23E4C90, 40 bytes long.
 Data: <&#208;]>&#194;&#167;    S>&#194;&#167;   > D0 5D 3E C2 A7 01 00 00 20 53 3E C2 A7 01 00 00 
{263} normal block at 0x000001A7C23E6320, 16 bytes long.
 Data: <@h>&#194;&#167;           > 40 68 3E C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A7C23E6640, 16 bytes long.
 Data: < h>&#194;&#167;           > 18 68 3E C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A7C23E0210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001A7C23E66E0, 16 bytes long.
 Data: <&#240;g>&#194;&#167;           > F0 67 3E C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A7C23E67F0, 992 bytes long.
 Data: <&#224;f>&#194;&#167;     >&#194;&#167;   > E0 66 3E C2 A7 01 00 00 10 02 3E C2 A7 01 00 00 
{95} normal block at 0x000001A7C23DFCD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001A7C23DDD70, 16 bytes long.
 Data: < &#240;<&#194;&#167;           > 00 F0 3C C2 A7 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001A7C23CF000, 40 bytes long.
 Data: <p&#221;=&#194;&#167;   &#208;&#252;=&#194;&#167;   > 70 DD 3D C2 A7 01 00 00 D0 FC 3D C2 A7 01 00 00 
{72} normal block at 0x000001A7C23DE0E0, 16 bytes long.
 Data: < &#234;{L&#246;           > 80 EA 7B 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A7C23DE040, 16 bytes long.
 Data: <@&#233;{L&#246;           > 40 E9 7B 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A7C23DE180, 16 bytes long.
 Data: <&#248;WxL&#246;           > F8 57 78 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A7C23DD640, 16 bytes long.
 Data: <&#216;WxL&#246;           > D8 57 78 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A7C23DDEB0, 16 bytes long.
 Data: <P xL&#246;           > 50 04 78 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A7C23DD5F0, 16 bytes long.
 Data: <0 xL&#246;           > 30 04 78 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A7C23DD5A0, 16 bytes long.
 Data: <&#224; xL&#246;           > E0 02 78 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A7C23DD6E0, 16 bytes long.
 Data: <  xL&#246;           > 10 04 78 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A7C23DD8C0, 16 bytes long.
 Data: <p xL&#246;           > 70 04 78 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A7C23DDF00, 16 bytes long.
 Data: < &#192;vL&#246;           > 18 C0 76 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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