Task 38602529

Name p38_A27_A09_r0_3-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND0162_0
Workunit 31556926
Created 10 Apr 2026, 3:12:41 UTC
Sent 10 Apr 2026, 3:12:47 UTC
Report deadline 15 Apr 2026, 3:12:47 UTC
Received 10 Apr 2026, 13:23:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556595
Run time 3 hours 48 min 1 sec
CPU time 3 hours 48 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,921.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 730.00 MB
Peak swap size 12.98 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:40:07 (23364): wrapper (7.9.26016): starting
04:40:07 (23364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A09_0.pdb
QB_A27_A09_0.xml
QB_A27_A09.inpcrd
QB_A27_A09_input.yaml
QB_A27_A09.pdb
QB_A27_A09.prmtop
QB_A27_A09_sys.xml
run.bat
run.sh
04:40:08 (23364): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:40:08 (23364): 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
08:22:52 (23364): C:/Windows/system32/cmd.exe exited; CPU time 13681.015625
08:22:52 (23364): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 254919321 bytes.
Dumping objects ->
{3835538} normal block at 0x0000025A20D64190, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x0000025A20D64120, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x0000025A20D640B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835505} normal block at 0x0000025A20D64740, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x0000025A20D646D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835463} normal block at 0x0000025A22B054C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x0000025A22B1DEA0, 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) : {3835449} normal block at 0x0000025A20D5D1D0, 8 bytes long.
 Data: <  >!Z   > 00 00 3E 21 5A 02 00 00 
{3834671} normal block at 0x0000025A22B1DDF0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x0000025A20D5D090, 8 bytes long.
 Data: <0&#137;&#181;"Z   > 30 89 B5 22 5A 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000025A20D515B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025A20D4DFB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000025A20D65260, 16 bytes long.
 Data: <&#168;_&#214; Z           > A8 5F D6 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025A20D65210, 16 bytes long.
 Data: < _&#214; Z           > 80 5F D6 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025A20D602C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000025A20D656C0, 16 bytes long.
 Data: <X_&#214; Z           > 58 5F D6 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025A20D65B70, 16 bytes long.
 Data: <0_&#214; Z           > 30 5F D6 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025A20D64D60, 16 bytes long.
 Data: < _&#214; Z           > 08 5F D6 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025A20D64D10, 16 bytes long.
 Data: <&#224;^&#214; Z           > E0 5E D6 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025A20D645F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000025A20D657B0, 16 bytes long.
 Data: <x&#253;&#212; Z           > 78 FD D4 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025A20D60260, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000025A20D650D0, 16 bytes long.
 Data: <P&#253;&#212; Z           > 50 FD D4 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025A20D65C10, 16 bytes long.
 Data: <(&#253;&#212; Z           > 28 FD D4 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025A20D65030, 16 bytes long.
 Data: < &#253;&#212; Z           > 00 FD D4 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025A20D65670, 16 bytes long.
 Data: <&#216;&#252;&#212; Z           > D8 FC D4 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025A20D65850, 16 bytes long.
 Data: <&#176;&#252;&#212; Z           > B0 FC D4 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025A20D658F0, 16 bytes long.
 Data: < &#252;&#212; Z           > 88 FC D4 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025A20D60680, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x0000025A20D65620, 16 bytes long.
 Data: <`&#252;&#212; Z           > 60 FC D4 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025A20D4FC60, 320 bytes long.
 Data: < V&#214; Z     &#214; Z   > 20 56 D6 20 5A 02 00 00 80 06 D6 20 5A 02 00 00 
{267} normal block at 0x0000025A20D65800, 16 bytes long.
 Data: <&#192;^&#214; Z           > C0 5E D6 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025A20D65170, 16 bytes long.
 Data: < ^&#214; Z           > 98 5E D6 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025A20D60380, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000025A20D659E0, 16 bytes long.
 Data: <p^&#214; Z           > 70 5E D6 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025A20D60020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000025A20D64FE0, 16 bytes long.
 Data: <&#184;]&#214; Z           > B8 5D D6 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025A20D65760, 16 bytes long.
 Data: < ]&#214; Z           > 90 5D D6 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025A20D65990, 16 bytes long.
 Data: <h]&#214; Z           > 68 5D D6 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025A20D654E0, 16 bytes long.
 Data: <@]&#214; Z           > 40 5D D6 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025A20D651C0, 16 bytes long.
 Data: < ]&#214; Z           > 18 5D D6 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025A20D65940, 16 bytes long.
 Data: <&#240;\&#214; Z           > F0 5C D6 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000025A20D64CC0, 16 bytes long.
 Data: < B&#214; Z           > 00 42 D6 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025A20D64200, 40 bytes long.
 Data: <&#192;L&#214; Z   &#192;T&#176;"Z   > C0 4C D6 20 5A 02 00 00 C0 54 B0 22 5A 02 00 00 
{253} normal block at 0x0000025A20D65120, 16 bytes long.
 Data: <&#208;\&#214; Z           > D0 5C D6 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000025A20D64EA0, 16 bytes long.
 Data: <&#168;\&#214; Z           > A8 5C D6 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000025A20D60860, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000025A20D65A80, 16 bytes long.
 Data: < \&#214; Z           > 80 5C D6 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000025A20D65C80, 992 bytes long.
 Data: < Z&#214; Z   ` &#214; Z   > 80 5A D6 20 5A 02 00 00 60 08 D6 20 5A 02 00 00 
{85} normal block at 0x0000025A20D60B60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x0000025A20D5D130, 16 bytes long.
 Data: <0&#221;&#212; Z           > 30 DD D4 20 5A 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000025A20D4DD30, 40 bytes long.
 Data: <0&#209;&#213; Z   ` &#214; Z   > 30 D1 D5 20 5A 02 00 00 60 0B D6 20 5A 02 00 00 
{62} normal block at 0x0000025A20D5D810, 16 bytes long.
 Data: < &#234;&#132; &#246;           > 80 EA 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025A20D5D040, 16 bytes long.
 Data: <@&#233;&#132; &#246;           > 40 E9 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025A20D5D180, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025A20D5CF50, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025A20D5CD20, 16 bytes long.
 Data: <P   &#246;           > 50 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025A20D5CF00, 16 bytes long.
 Data: <0   &#246;           > 30 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000025A20D5D590, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000025A20D5CEB0, 16 bytes long.
 Data: <    &#246;           > 10 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000025A20D5CE60, 16 bytes long.
 Data: <p   &#246;           > 70 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000025A20D5CC30, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 7F 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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