Task 38600886

Name BACE_A30_A20_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND3053_0
Workunit 31555538
Created 9 Apr 2026, 8:12:49 UTC
Sent 9 Apr 2026, 8:13:25 UTC
Report deadline 14 Apr 2026, 8:13:25 UTC
Received 9 Apr 2026, 16:09:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651274
Run time 4 hours 2 min 4 sec
CPU time 3 hours 51 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,506.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 676.26 MB
Peak swap size 6.84 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:08:26 (44516): wrapper (7.9.26016): starting
07:08:26 (44516): 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
07:08:27 (44516): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:08:27 (44516): 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
11:09:26 (44516): C:/Windows/system32/cmd.exe exited; CPU time 13897.125000
11:09:26 (44516): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 418549699 bytes.
Dumping objects ->
{3835191} normal block at 0x00000240FC5B3F20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x00000240FC5B3EB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x00000240FC5B3D60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835158} normal block at 0x00000240FC5B3E40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x00000240FC5B3DD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835116} normal block at 0x00000240FE29A5D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835103} normal block at 0x00000240FC5ADE50, 8 bytes long.
 Data: <  &#185;&#252;@   > 00 00 B9 FC 40 02 00 00 
{3833953} normal block at 0x00000240FC5ADA90, 8 bytes long.
 Data: <  /&#254;@   > 80 1F 2F FE 40 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000240FC5A0A10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000240FC5A17B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000240FC5B51A0, 16 bytes long.
 Data: < W[&#252;@           > 18 57 5B FC 40 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000240FC5B47A0, 16 bytes long.
 Data: <&#240;V[&#252;@           > F0 56 5B FC 40 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000240FC5B0D90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000240FC5B4BB0, 16 bytes long.
 Data: <&#200;V[&#252;@           > C8 56 5B FC 40 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000240FC5B48E0, 16 bytes long.
 Data: <&#160;V[&#252;@           > A0 56 5B FC 40 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000240FC5B4430, 16 bytes long.
 Data: <xV[&#252;@           > 78 56 5B FC 40 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000240FC5B4890, 16 bytes long.
 Data: <PV[&#252;@           > 50 56 5B FC 40 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000240FC5B3890, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000240FC5B44D0, 16 bytes long.
 Data: <x Z&#252;@           > 78 16 5A FC 40 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000240FC5B0F70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000240FC5B4480, 16 bytes long.
 Data: <P Z&#252;@           > 50 16 5A FC 40 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000240FC5B4610, 16 bytes long.
 Data: <( Z&#252;@           > 28 16 5A FC 40 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000240FC5B4E80, 16 bytes long.
 Data: <  Z&#252;@           > 00 16 5A FC 40 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000240FC5B4700, 16 bytes long.
 Data: <&#216; Z&#252;@           > D8 15 5A FC 40 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000240FC5B49D0, 16 bytes long.
 Data: <&#176; Z&#252;@           > B0 15 5A FC 40 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000240FC5B4D40, 16 bytes long.
 Data: <  Z&#252;@           > 88 15 5A FC 40 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000240FC5B0BB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000240FC5B4B10, 16 bytes long.
 Data: <` Z&#252;@           > 60 15 5A FC 40 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000240FC5A1560, 320 bytes long.
 Data: < K[&#252;@   &#176; [&#252;@   > 10 4B 5B FC 40 02 00 00 B0 0B 5B FC 40 02 00 00 
{272} normal block at 0x00000240FC5B46B0, 16 bytes long.
 Data: <0V[&#252;@           > 30 56 5B FC 40 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000240FC5B4CF0, 16 bytes long.
 Data: < V[&#252;@           > 08 56 5B FC 40 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000240FC5B0A90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000240FC5B4840, 16 bytes long.
 Data: <&#224;U[&#252;@           > E0 55 5B FC 40 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000240FC5B0EB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000240FC5B5100, 16 bytes long.
 Data: <(U[&#252;@           > 28 55 5B FC 40 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000240FC5B4C50, 16 bytes long.
 Data: < U[&#252;@           > 00 55 5B FC 40 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000240FC5B5150, 16 bytes long.
 Data: <&#216;T[&#252;@           > D8 54 5B FC 40 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000240FC5B5330, 16 bytes long.
 Data: <&#176;T[&#252;@           > B0 54 5B FC 40 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000240FC5B52E0, 16 bytes long.
 Data: < T[&#252;@           > 88 54 5B FC 40 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000240FC5B4750, 16 bytes long.
 Data: <`T[&#252;@           > 60 54 5B FC 40 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000240FC5B45C0, 16 bytes long.
 Data: < 9[&#252;@           > 00 39 5B FC 40 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000240FC5B3900, 40 bytes long.
 Data: <&#192;E[&#252;@   &#208;&#165;)&#254;@   > C0 45 5B FC 40 02 00 00 D0 A5 29 FE 40 02 00 00 
{258} normal block at 0x00000240FC5B4520, 16 bytes long.
 Data: <@T[&#252;@           > 40 54 5B FC 40 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000240FC5B50B0, 16 bytes long.
 Data: < T[&#252;@           > 18 54 5B FC 40 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000240FC5B0B50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000240FC5B5240, 16 bytes long.
 Data: <&#240;S[&#252;@           > F0 53 5B FC 40 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000240FC5B53F0, 992 bytes long.
 Data: <@R[&#252;@   P [&#252;@   > 40 52 5B FC 40 02 00 00 50 0B 5B FC 40 02 00 00 
{90} normal block at 0x00000240FC5B08B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000240FC5ADB30, 16 bytes long.
 Data: <0&#251;Y&#252;@           > 30 FB 59 FC 40 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000240FC59FB30, 40 bytes long.
 Data: <0&#219;Z&#252;@   &#176; [&#252;@   > 30 DB 5A FC 40 02 00 00 B0 08 5B FC 40 02 00 00 
{67} normal block at 0x00000240FC5AD2C0, 16 bytes long.
 Data: < &#234;&#167;o&#247;           > 80 EA A7 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000240FC5AD130, 16 bytes long.
 Data: <@&#233;&#167;o&#247;           > 40 E9 A7 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000240FC5AD8B0, 16 bytes long.
 Data: <&#248;W&#164;o&#247;           > F8 57 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000240FC5ACF50, 16 bytes long.
 Data: <&#216;W&#164;o&#247;           > D8 57 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000240FC5AD630, 16 bytes long.
 Data: <P &#164;o&#247;           > 50 04 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000240FC5AD810, 16 bytes long.
 Data: <0 &#164;o&#247;           > 30 04 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000240FC5AD7C0, 16 bytes long.
 Data: <&#224; &#164;o&#247;           > E0 02 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000240FC5ADCC0, 16 bytes long.
 Data: <  &#164;o&#247;           > 10 04 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000240FC5AD040, 16 bytes long.
 Data: <p &#164;o&#247;           > 70 04 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000240FC5AD270, 16 bytes long.
 Data: < &#192;&#162;o&#247;           > 18 C0 A2 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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