Task 38603600

Name BACE_A24_A25_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND6458_2
Workunit 31557807
Created 10 Apr 2026, 22:24:58 UTC
Sent 10 Apr 2026, 22:25:00 UTC
Report deadline 15 Apr 2026, 22:25:00 UTC
Received 11 Apr 2026, 8:53:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 156955
Run time 6 hours 25 min 54 sec
CPU time 6 hours 14 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,244.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 667.18 MB
Peak swap size 8.41 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
04:27:15 (6416): wrapper (7.9.26016): starting
04:27:15 (6416): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A25_0.pdb
QB_A24_A25_0.xml
QB_A24_A25.inpcrd
QB_A24_A25_input.yaml
QB_A24_A25.pdb
QB_A24_A25.prmtop
QB_A24_A25_sys.xml
run.bat
run.sh
04:27:16 (6416): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:27:16 (6416): 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_data\slots\15\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_data\slots\15\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
10:52:20 (6416): C:/Windows/system32/cmd.exe exited; CPU time 22448.109375
10:52:20 (6416): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 494397817 bytes.
Dumping objects ->
{3835307} normal block at 0x000002056F768240, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835296} normal block at 0x0000020571467290, 32 bytes long.
 Data: <HOME=D:\Boinc_da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835285} normal block at 0x0000020571466390, 32 bytes long.
 Data: <TMP=D:\Boinc_dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 74 
{3835274} normal block at 0x0000020571466810, 32 bytes long.
 Data: <TEMP=D:\Boinc_da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835263} normal block at 0x0000020571467530, 32 bytes long.
 Data: <TMPDIR=D:\Boinc_> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5F 
{3835232} normal block at 0x000002056F767D00, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835221} normal block at 0x000002057142F350, 102 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) : {3835218} normal block at 0x000002056F739110, 8 bytes long.
 Data: <  lo    > 00 00 6C 6F 05 02 00 00 
{3834570} normal block at 0x000002057142FAE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002056F739430, 8 bytes long.
 Data: <`&#165;Fq    > 60 A5 46 71 05 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002056F743350, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002056F744290, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002056F744520, 16 bytes long.
 Data: <(Xto            > 28 58 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002056F7447F0, 16 bytes long.
 Data: < Xto            > 00 58 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002056F73D4B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002056F7444D0, 16 bytes long.
 Data: <&#216;Wto            > D8 57 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002056F744480, 16 bytes long.
 Data: <&#176;Wto            > B0 57 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002056F744BB0, 16 bytes long.
 Data: < Wto            > 88 57 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002056F744430, 16 bytes long.
 Data: <`Wto            > 60 57 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002056F73F2E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002056F744610, 16 bytes long.
 Data: <(Bto            > 28 42 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002056F73D8D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002056F744AC0, 16 bytes long.
 Data: < Bto            > 00 42 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002056F7443E0, 16 bytes long.
 Data: <&#216;Ato            > D8 41 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002056F7452E0, 16 bytes long.
 Data: <&#176;Ato            > B0 41 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002056F745290, 16 bytes long.
 Data: < Ato            > 88 41 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002056F744E30, 16 bytes long.
 Data: <`Ato            > 60 41 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002056F744A20, 16 bytes long.
 Data: <8Ato            > 38 41 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002056F73D330, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002056F7451F0, 16 bytes long.
 Data: < Ato            > 10 41 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002056F744110, 320 bytes long.
 Data: <&#240;Qto    0&#211;so    > F0 51 74 6F 05 02 00 00 30 D3 73 6F 05 02 00 00 
{274} normal block at 0x000002056F745100, 16 bytes long.
 Data: <@Wto            > 40 57 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002056F744A70, 16 bytes long.
 Data: < Wto            > 18 57 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002056F73D2D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002056F744390, 16 bytes long.
 Data: <&#240;Vto            > F0 56 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002056F73D630, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002056F744CF0, 16 bytes long.
 Data: <8Vto            > 38 56 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002056F745240, 16 bytes long.
 Data: < Vto            > 10 56 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002056F744930, 16 bytes long.
 Data: <&#232;Uto            > E8 55 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002056F7449D0, 16 bytes long.
 Data: <&#192;Uto            > C0 55 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002056F7450B0, 16 bytes long.
 Data: < Uto            > 98 55 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002056F744D90, 16 bytes long.
 Data: <pUto            > 70 55 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002056F744890, 16 bytes long.
 Data: <p&#242;so            > 70 F2 73 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002056F73F270, 40 bytes long.
 Data: < Hto     }vo    > 90 48 74 6F 05 02 00 00 00 7D 76 6F 05 02 00 00 
{260} normal block at 0x000002056F745060, 16 bytes long.
 Data: <PUto            > 50 55 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002056F744F20, 16 bytes long.
 Data: <(Uto            > 28 55 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002056F73DA50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002056F744840, 16 bytes long.
 Data: < Uto            > 00 55 74 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002056F745500, 992 bytes long.
 Data: <@Hto    P&#218;so    > 40 48 74 6F 05 02 00 00 50 DA 73 6F 05 02 00 00 
{92} normal block at 0x000002056F73D750, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002056F738C60, 16 bytes long.
 Data: <&#160;&#244;so            > A0 F4 73 6F 05 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002056F73F4A0, 40 bytes long.
 Data: <`&#140;so    P&#215;so    > 60 8C 73 6F 05 02 00 00 50 D7 73 6F 05 02 00 00 
{69} normal block at 0x000002056F738F30, 16 bytes long.
 Data: < &#234;&#196; &#246;           > 80 EA C4 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002056F738530, 16 bytes long.
 Data: <@&#233;&#196; &#246;           > 40 E9 C4 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002056F738DA0, 16 bytes long.
 Data: <&#248;W&#193; &#246;           > F8 57 C1 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002056F738B70, 16 bytes long.
 Data: <&#216;W&#193; &#246;           > D8 57 C1 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002056F738C10, 16 bytes long.
 Data: <P &#193; &#246;           > 50 04 C1 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002056F739200, 16 bytes long.
 Data: <0 &#193; &#246;           > 30 04 C1 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002056F7393E0, 16 bytes long.
 Data: <&#224; &#193; &#246;           > E0 02 C1 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002056F739020, 16 bytes long.
 Data: <  &#193; &#246;           > 10 04 C1 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002056F738BC0, 16 bytes long.
 Data: <p &#193; &#246;           > 70 04 C1 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002056F738580, 16 bytes long.
 Data: < &#192;&#191; &#246;           > 18 C0 BF 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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