Task 38605817

Name BACE_A02_A16_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND5551_0
Workunit 31559642
Created 14 Apr 2026, 4:11:37 UTC
Sent 14 Apr 2026, 4:11:49 UTC
Report deadline 19 Apr 2026, 4:11:49 UTC
Received 14 Apr 2026, 21:30:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605006
Run time 4 hours 46 min 42 sec
CPU time 3 hours 52 min 33 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 679.18 MB
Peak swap size 13.09 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:36:15 (49132): wrapper (7.9.26016): starting
18:36:15 (49132): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A16_0.pdb
QB_A02_A16_0.xml
QB_A02_A16.inpcrd
QB_A02_A16_input.yaml
QB_A02_A16.pdb
QB_A02_A16.prmtop
QB_A02_A16_sys.xml
run.bat
run.sh
18:36:17 (49132): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:36:17 (49132): 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
23:30:09 (49132): C:/Windows/system32/cmd.exe exited; CPU time 13953.781250
23:30:09 (49132): 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: 530921475 bytes.
Dumping objects ->
{3835246} normal block at 0x000002BADF666080, 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 0x000002BAE14A5AC0, 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 0x000002BAE14A61E0, 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 0x000002BAE14A5A60, 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 0x000002BAE14A5580, 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 0x000002BADF666470, 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 0x000002BADF6AE7C0, 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 0x000002BADF65D5D0, 8 bytes long.
 Data: <  &#180;&#223;&#186;   > 00 00 B4 DF BA 02 00 00 
{3834543} normal block at 0x000002BADF6AF0B0, 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 0x000002BADF65D1C0, 8 bytes long.
 Data: < &#213;d&#223;&#186;   > 20 D5 64 DF BA 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000002BADF6507D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BADF651A00, 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 0x000002BADF664A70, 16 bytes long.
 Data: <&#232;]f&#223;&#186;           > E8 5D 66 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BADF6655B0, 16 bytes long.
 Data: <&#192;]f&#223;&#186;           > C0 5D 66 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BADF660CC0, 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 0x000002BADF665560, 16 bytes long.
 Data: < ]f&#223;&#186;           > 98 5D 66 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BADF6649D0, 16 bytes long.
 Data: <p]f&#223;&#186;           > 70 5D 66 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BADF6652E0, 16 bytes long.
 Data: <H]f&#223;&#186;           > 48 5D 66 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BADF6653D0, 16 bytes long.
 Data: < ]f&#223;&#186;           > 20 5D 66 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BADF666320, 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 0x000002BADF665150, 16 bytes long.
 Data: <X e&#223;&#186;           > 58 05 65 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BADF660D80, 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 0x000002BADF664700, 16 bytes long.
 Data: <0 e&#223;&#186;           > 30 05 65 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BADF665290, 16 bytes long.
 Data: <  e&#223;&#186;           > 08 05 65 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BADF664D40, 16 bytes long.
 Data: <&#224; e&#223;&#186;           > E0 04 65 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BADF665600, 16 bytes long.
 Data: <&#184; e&#223;&#186;           > B8 04 65 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002BADF6650B0, 16 bytes long.
 Data: <  e&#223;&#186;           > 90 04 65 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BADF6647F0, 16 bytes long.
 Data: <h e&#223;&#186;           > 68 04 65 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BADF660FC0, 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 0x000002BADF665100, 16 bytes long.
 Data: <@ e&#223;&#186;           > 40 04 65 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BADF650440, 320 bytes long.
 Data: < Qf&#223;&#186;   &#192; f&#223;&#186;   > 00 51 66 DF BA 02 00 00 C0 0F 66 DF BA 02 00 00 
{266} normal block at 0x000002BADF664DE0, 16 bytes long.
 Data: < ]f&#223;&#186;           > 00 5D 66 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BADF664B60, 16 bytes long.
 Data: <&#216;\f&#223;&#186;           > D8 5C 66 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BADF660E40, 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 0x000002BADF665510, 16 bytes long.
 Data: <&#176;\f&#223;&#186;           > B0 5C 66 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BADF660360, 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 0x000002BADF664A20, 16 bytes long.
 Data: <&#248;[f&#223;&#186;           > F8 5B 66 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002BADF664BB0, 16 bytes long.
 Data: <&#208;[f&#223;&#186;           > D0 5B 66 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002BADF664FC0, 16 bytes long.
 Data: <&#168;[f&#223;&#186;           > A8 5B 66 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002BADF664F20, 16 bytes long.
 Data: < [f&#223;&#186;           > 80 5B 66 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002BADF664ED0, 16 bytes long.
 Data: <X[f&#223;&#186;           > 58 5B 66 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002BADF665060, 16 bytes long.
 Data: <0[f&#223;&#186;           > 30 5B 66 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002BADF665420, 16 bytes long.
 Data: <`&#236;d&#223;&#186;           > 60 EC 64 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002BADF64EC60, 40 bytes long.
 Data: < Tf&#223;&#186;   pdf&#223;&#186;   > 20 54 66 DF BA 02 00 00 70 64 66 DF BA 02 00 00 
{252} normal block at 0x000002BADF664980, 16 bytes long.
 Data: < [f&#223;&#186;           > 10 5B 66 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002BADF665010, 16 bytes long.
 Data: <&#232;Zf&#223;&#186;           > E8 5A 66 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002BADF660540, 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 0x000002BADF6654C0, 16 bytes long.
 Data: <&#192;Zf&#223;&#186;           > C0 5A 66 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000002BADF665AC0, 992 bytes long.
 Data: <&#192;Tf&#223;&#186;   @ f&#223;&#186;   > C0 54 66 DF BA 02 00 00 40 05 66 DF BA 02 00 00 
{84} normal block at 0x000002BADF6604E0, 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 0x000002BADF65DCB0, 16 bytes long.
 Data: < &#196;d&#223;&#186;           > 20 C4 64 DF BA 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002BADF64C420, 40 bytes long.
 Data: <&#176;&#220;e&#223;&#186;   &#224; f&#223;&#186;   > B0 DC 65 DF BA 02 00 00 E0 04 66 DF BA 02 00 00 
{61} normal block at 0x000002BADF65D170, 16 bytes long.
 Data: < &#234;kQ&#247;           > 80 EA 6B 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002BADF65D620, 16 bytes long.
 Data: <@&#233;kQ&#247;           > 40 E9 6B 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002BADF65D6C0, 16 bytes long.
 Data: <&#248;WhQ&#247;           > F8 57 68 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002BADF65D580, 16 bytes long.
 Data: <&#216;WhQ&#247;           > D8 57 68 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002BADF65D940, 16 bytes long.
 Data: <P hQ&#247;           > 50 04 68 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002BADF65D300, 16 bytes long.
 Data: <0 hQ&#247;           > 30 04 68 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002BADF65D8A0, 16 bytes long.
 Data: <&#224; hQ&#247;           > E0 02 68 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002BADF65D440, 16 bytes long.
 Data: <  hQ&#247;           > 10 04 68 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002BADF65D8F0, 16 bytes long.
 Data: <p hQ&#247;           > 70 04 68 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000002BADF65D7B0, 16 bytes long.
 Data: < &#192;fQ&#247;           > 18 C0 66 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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