Task 38602252

Name BACE_A18_A34_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-3-6-RND7369_0
Workunit 31556691
Created 9 Apr 2026, 23:23:24 UTC
Sent 9 Apr 2026, 23:23:28 UTC
Report deadline 14 Apr 2026, 23:23:28 UTC
Received 10 Apr 2026, 11:56:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609799
Run time 3 hours 51 min 33 sec
CPU time 3 hours 51 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,428.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 688.34 MB
Peak swap size 9.87 GB
Peak disk usage 4.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:12:34 (26100): wrapper (7.9.26016): starting
10:12:34 (26100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A34_0.pdb
QB_A18_A34_0.xml
QB_A18_A34.inpcrd
QB_A18_A34_input.yaml
QB_A18_A34.pdb
QB_A18_A34.prmtop
QB_A18_A34_sys.xml
run.bat
run.sh
10:12:35 (26100): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:12:35 (26100): 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
13:55:35 (26100): C:/Windows/system32/cmd.exe exited; CPU time 13893.125000
13:55:35 (26100): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 200035835 bytes.
Dumping objects ->
{3835240} normal block at 0x000001F392BFCC80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001F392BFCEB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001F390DD4CE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x000001F390DD4C70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000001F390DD5220, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x000001F392C464F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x000001F390E1FBB0, 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) : {3835151} normal block at 0x000001F390DCDEB0, 8 bytes long.
 Data: <  -&#145;&#243;   > 00 00 2D 91 F3 01 00 00 
{3834550} normal block at 0x000001F390E1F870, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001F390DCD690, 8 bytes long.
 Data: < &#218;&#219; &#243;   > 20 DA DB 90 F3 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001F390DC2690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F390DBF680, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001F390DD5AB0, 16 bytes long.
 Data: <hk&#221; &#243;           > 68 6B DD 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F390DD66E0, 16 bytes long.
 Data: <@k&#221; &#243;           > 40 6B DD 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F390DCF6C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001F390DD5920, 16 bytes long.
 Data: < k&#221; &#243;           > 18 6B DD 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F390DD5B00, 16 bytes long.
 Data: <&#240;j&#221; &#243;           > F0 6A DD 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F390DD5D30, 16 bytes long.
 Data: <&#200;j&#221; &#243;           > C8 6A DD 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F390DD6550, 16 bytes long.
 Data: <&#160;j&#221; &#243;           > A0 6A DD 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F390DD4F10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001F390DD59C0, 16 bytes long.
 Data: <h &#220; &#243;           > 68 04 DC 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F390DCFDE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001F390DD5FB0, 16 bytes long.
 Data: <@ &#220; &#243;           > 40 04 DC 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F390DD5C40, 16 bytes long.
 Data: <  &#220; &#243;           > 18 04 DC 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F390DD6500, 16 bytes long.
 Data: <&#240; &#220; &#243;           > F0 03 DC 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F390DD5880, 16 bytes long.
 Data: <&#200; &#220; &#243;           > C8 03 DC 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F390DD64B0, 16 bytes long.
 Data: <&#160; &#220; &#243;           > A0 03 DC 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F390DD6780, 16 bytes long.
 Data: <x &#220; &#243;           > 78 03 DC 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F390DCFA80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001F390DD6640, 16 bytes long.
 Data: <P &#220; &#243;           > 50 03 DC 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F390DC0350, 320 bytes long.
 Data: <@f&#221; &#243;    &#250;&#220; &#243;   > 40 66 DD 90 F3 01 00 00 80 FA DC 90 F3 01 00 00 
{278} normal block at 0x000001F390DD6410, 16 bytes long.
 Data: < j&#221; &#243;           > 80 6A DD 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F390DD63C0, 16 bytes long.
 Data: <Xj&#221; &#243;           > 58 6A DD 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F390DCF5A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001F390DD5E70, 16 bytes long.
 Data: <0j&#221; &#243;           > 30 6A DD 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F390DD00E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001F390DD65A0, 16 bytes long.
 Data: <xi&#221; &#243;           > 78 69 DD 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F390DD5EC0, 16 bytes long.
 Data: <Pi&#221; &#243;           > 50 69 DD 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F390DD5F60, 16 bytes long.
 Data: <(i&#221; &#243;           > 28 69 DD 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F390DD6190, 16 bytes long.
 Data: < i&#221; &#243;           > 00 69 DD 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F390DD5A60, 16 bytes long.
 Data: <&#216;h&#221; &#243;           > D8 68 DD 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F390DD5DD0, 16 bytes long.
 Data: <&#176;h&#221; &#243;           > B0 68 DD 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F390DD61E0, 16 bytes long.
 Data: <&#160;N&#221; &#243;           > A0 4E DD 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F390DD4EA0, 40 bytes long.
 Data: <&#224;a&#221; &#243;   &#240;d&#196;&#146;&#243;   > E0 61 DD 90 F3 01 00 00 F0 64 C4 92 F3 01 00 00 
{264} normal block at 0x000001F390DD6140, 16 bytes long.
 Data: < h&#221; &#243;           > 90 68 DD 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F390DD6460, 16 bytes long.
 Data: <hh&#221; &#243;           > 68 68 DD 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F390DCF7E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001F390DD5F10, 16 bytes long.
 Data: <@h&#221; &#243;           > 40 68 DD 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F390DD6840, 992 bytes long.
 Data: < _&#221; &#243;   &#224;&#247;&#220; &#243;   > 10 5F DD 90 F3 01 00 00 E0 F7 DC 90 F3 01 00 00 
{96} normal block at 0x000001F390DCFCC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001F390DCD230, 16 bytes long.
 Data: <&#224; &#220; &#243;           > E0 00 DC 90 F3 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001F390DC00E0, 40 bytes long.
 Data: <0&#210;&#220; &#243;   &#192;&#252;&#220; &#243;   > 30 D2 DC 90 F3 01 00 00 C0 FC DC 90 F3 01 00 00 
{73} normal block at 0x000001F390DCDF50, 16 bytes long.
 Data: < &#234;&#209; &#247;           > 80 EA D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F390DCE0E0, 16 bytes long.
 Data: <@&#233;&#209; &#247;           > 40 E9 D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F390DCE040, 16 bytes long.
 Data: <&#248;W&#206; &#247;           > F8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F390DCE090, 16 bytes long.
 Data: <&#216;W&#206; &#247;           > D8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F390DCDFF0, 16 bytes long.
 Data: <P &#206; &#247;           > 50 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F390DCDD20, 16 bytes long.
 Data: <0 &#206; &#247;           > 30 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F390DCDF00, 16 bytes long.
 Data: <&#224; &#206; &#247;           > E0 02 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F390DCD6E0, 16 bytes long.
 Data: <  &#206; &#247;           > 10 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F390DCDAA0, 16 bytes long.
 Data: <p &#206; &#247;           > 70 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F390DCD820, 16 bytes long.
 Data: < &#192;&#204; &#247;           > 18 C0 CC 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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