Task 38603028

Name p38_A27_A18_r0_2-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND7909_0
Workunit 31557346
Created 10 Apr 2026, 10:51:46 UTC
Sent 10 Apr 2026, 10:51:51 UTC
Report deadline 15 Apr 2026, 10:51:51 UTC
Received 11 Apr 2026, 0:28:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 7 hours 4 min 27 sec
CPU time 6 hours 24 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 660.94 MB
Peak swap size 12.94 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:01:41 (10288): wrapper (7.9.26016): starting
12:01:41 (10288): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A18_0.pdb
QB_A27_A18_0.xml
QB_A27_A18.inpcrd
QB_A27_A18_input.yaml
QB_A27_A18.pdb
QB_A27_A18.prmtop
QB_A27_A18_sys.xml
run.bat
run.sh
12:01:43 (10288): Library/usr/bin/tar.exe exited; CPU time 0.046875
12:01:43 (10288): 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\1\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\1\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
19:05:27 (10288): C:/Windows/system32/cmd.exe exited; CPU time 23068.468750
19:05:27 (10288): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 311983159 bytes.
Dumping objects ->
{3835566} normal block at 0x000001C7192B5EC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000001C7192B6010, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000001C7192B5D70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x000001C7192B5C90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000001C7192B5DE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x000001C71AED9200, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000001C7192A00D0, 235 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) : {3835477} normal block at 0x000001C7192AD350, 8 bytes long.
 Data: <  ' &#199;   > 00 00 27 19 C7 01 00 00 
{3834701} normal block at 0x000001C71ADEEEC0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001C7192ACD60, 8 bytes long.
 Data: <@&#234;&#222; &#199;   > 40 EA DE 1A C7 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001C7192A0EE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C7192A16C0, 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 0x000001C7192B45F0, 16 bytes long.
 Data: <&#248;c+ &#199;           > F8 63 2B 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C7192B45A0, 16 bytes long.
 Data: <&#208;c+ &#199;           > D0 63 2B 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C7192B07C0, 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 0x000001C7192B4B90, 16 bytes long.
 Data: <&#168;c+ &#199;           > A8 63 2B 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C7192B4550, 16 bytes long.
 Data: < c+ &#199;           > 80 63 2B 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C7192B50E0, 16 bytes long.
 Data: <Xc+ &#199;           > 58 63 2B 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C7192B5040, 16 bytes long.
 Data: <0c+ &#199;           > 30 63 2B 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C7192B5BB0, 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 0x000001C7192B4AF0, 16 bytes long.
 Data: <&#232; * &#199;           > E8 04 2A 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C7192B03A0, 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 0x000001C7192B4B40, 16 bytes long.
 Data: <&#192; * &#199;           > C0 04 2A 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C7192B5310, 16 bytes long.
 Data: <  * &#199;           > 98 04 2A 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C7192B4FA0, 16 bytes long.
 Data: <p * &#199;           > 70 04 2A 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C7192B4BE0, 16 bytes long.
 Data: <H * &#199;           > 48 04 2A 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C7192B48C0, 16 bytes long.
 Data: <  * &#199;           > 20 04 2A 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C7192B4870, 16 bytes long.
 Data: <&#248; * &#199;           > F8 03 2A 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C7192B04C0, 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 0x000001C7192B4F50, 16 bytes long.
 Data: <&#208; * &#199;           > D0 03 2A 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C7192A03D0, 320 bytes long.
 Data: <PO+ &#199;   &#192; + &#199;   > 50 4F 2B 19 C7 01 00 00 C0 04 2B 19 C7 01 00 00 
{272} normal block at 0x000001C7192B4FF0, 16 bytes long.
 Data: < c+ &#199;           > 10 63 2B 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C7192B4F00, 16 bytes long.
 Data: <&#232;b+ &#199;           > E8 62 2B 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C7192B0CA0, 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 0x000001C7192B4AA0, 16 bytes long.
 Data: <&#192;b+ &#199;           > C0 62 2B 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C7192B05E0, 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 0x000001C7192B4820, 16 bytes long.
 Data: < b+ &#199;           > 08 62 2B 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C7192B4A50, 16 bytes long.
 Data: <&#224;a+ &#199;           > E0 61 2B 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C7192B53B0, 16 bytes long.
 Data: <&#184;a+ &#199;           > B8 61 2B 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C7192B51D0, 16 bytes long.
 Data: < a+ &#199;           > 90 61 2B 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C7192B4910, 16 bytes long.
 Data: <ha+ &#199;           > 68 61 2B 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C7192B5400, 16 bytes long.
 Data: <@a+ &#199;           > 40 61 2B 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C7192B4730, 16 bytes long.
 Data: <P^+ &#199;           > 50 5E 2B 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C7192B5E50, 40 bytes long.
 Data: <0G+ &#199;    &#146;&#237; &#199;   > 30 47 2B 19 C7 01 00 00 00 92 ED 1A C7 01 00 00 
{258} normal block at 0x000001C7192B52C0, 16 bytes long.
 Data: < a+ &#199;           > 20 61 2B 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C7192B4A00, 16 bytes long.
 Data: <&#248;`+ &#199;           > F8 60 2B 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C7192B0580, 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 0x000001C7192B4C30, 16 bytes long.
 Data: <&#208;`+ &#199;           > D0 60 2B 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C7192B60D0, 992 bytes long.
 Data: <0L+ &#199;     + &#199;   > 30 4C 2B 19 C7 01 00 00 80 05 2B 19 C7 01 00 00 
{90} normal block at 0x000001C7192B0B80, 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 0x000001C7192AD6C0, 16 bytes long.
 Data: <&#192;&#173;) &#199;           > C0 AD 29 19 C7 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001C71929ADC0, 40 bytes long.
 Data: <&#192;&#214;* &#199;     + &#199;   > C0 D6 2A 19 C7 01 00 00 80 0B 2B 19 C7 01 00 00 
{67} normal block at 0x000001C7192ACC20, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C7192AD990, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C7192AD580, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C7192AD8F0, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C7192AD1C0, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C7192ACC70, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C7192ACFE0, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C7192AD260, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C7192AD120, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C7192AD940, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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