Task 38621986

Name p38_A27_A06_r0_5-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND9587_0
Workunit 31572819
Created 20 Apr 2026, 12:45:07 UTC
Sent 20 Apr 2026, 12:45:08 UTC
Report deadline 25 Apr 2026, 12:45:08 UTC
Received 20 Apr 2026, 18:57:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 621335
Run time 6 hours 12 min 23 sec
CPU time 6 hours 12 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,980.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.39 MB
Peak swap size 6.94 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:47:20 (30960): wrapper (7.9.26016): starting
22:47:20 (30960): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A06_0.pdb
QB_A27_A06_0.xml
QB_A27_A06.inpcrd
QB_A27_A06_input.yaml
QB_A27_A06.pdb
QB_A27_A06.prmtop
QB_A27_A06_sys.xml
run.bat
run.sh
22:47:21 (30960): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:47:21 (30960): 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
04:55:58 (30960): C:/Windows/system32/cmd.exe exited; CPU time 22350.812500
04:55:58 (30960): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 509094051 bytes.
Dumping objects ->
{3835742} normal block at 0x0000017AF566C540, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835731} normal block at 0x0000017AF566B900, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835720} normal block at 0x0000017AF566B890, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835709} normal block at 0x0000017AF566BE40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835698} normal block at 0x0000017AF566BDD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835667} normal block at 0x0000017AF734FC30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835656} normal block at 0x0000017AF56323E0, 255 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) : {3835653} normal block at 0x0000017AF5640340, 8 bytes long.
 Data: <  &#173;&#245;z   > 00 00 AD F5 7A 01 00 00 
{3834834} normal block at 0x0000017AF5632520, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833987} normal block at 0x0000017AF563FB70, 8 bytes long.
 Data: <&#176;&#238;b&#245;z   > B0 EE 62 F5 7A 01 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x0000017AF56322A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x0000017AF56336F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{309} normal block at 0x0000017AF5649250, 16 bytes long.
 Data: <&#232;&#149;d&#245;z           > E8 95 64 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000017AF56488A0, 16 bytes long.
 Data: <&#192;&#149;d&#245;z           > C0 95 64 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000017AF5641FA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{306} normal block at 0x0000017AF5648800, 16 bytes long.
 Data: < &#149;d&#245;z           > 98 95 64 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000017AF5649200, 16 bytes long.
 Data: <p&#149;d&#245;z           > 70 95 64 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000017AF5649020, 16 bytes long.
 Data: <H&#149;d&#245;z           > 48 95 64 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000017AF5648FD0, 16 bytes long.
 Data: < &#149;d&#245;z           > 20 95 64 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000017AF56435E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{301} normal block at 0x0000017AF5648760, 16 bytes long.
 Data: <&#200; c&#245;z           > C8 15 63 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000017AF5641CA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{299} normal block at 0x0000017AF5648E90, 16 bytes long.
 Data: <&#160; c&#245;z           > A0 15 63 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017AF5648C10, 16 bytes long.
 Data: <x c&#245;z           > 78 15 63 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017AF5649160, 16 bytes long.
 Data: <P c&#245;z           > 50 15 63 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017AF5648CB0, 16 bytes long.
 Data: <( c&#245;z           > 28 15 63 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017AF5649110, 16 bytes long.
 Data: <  c&#245;z           > 00 15 63 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017AF5648710, 16 bytes long.
 Data: <&#216; c&#245;z           > D8 14 63 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017AF5641BE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{291} normal block at 0x0000017AF5648D50, 16 bytes long.
 Data: <&#176; c&#245;z           > B0 14 63 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017AF56314B0, 320 bytes long.
 Data: <P d&#245;z   &#224; d&#245;z   > 50 8D 64 F5 7A 01 00 00 E0 1B 64 F5 7A 01 00 00 
{289} normal block at 0x0000017AF5648DA0, 16 bytes long.
 Data: < &#149;d&#245;z           > 00 95 64 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017AF56489E0, 16 bytes long.
 Data: <&#216;&#148;d&#245;z           > D8 94 64 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017AF5641C40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{286} normal block at 0x0000017AF5648EE0, 16 bytes long.
 Data: <&#176;&#148;d&#245;z           > B0 94 64 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017AF5642420, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{284} normal block at 0x0000017AF5648850, 16 bytes long.
 Data: <&#248;&#147;d&#245;z           > F8 93 64 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017AF5648580, 16 bytes long.
 Data: <&#208;&#147;d&#245;z           > D0 93 64 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017AF5648E40, 16 bytes long.
 Data: <&#168;&#147;d&#245;z           > A8 93 64 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017AF5648A80, 16 bytes long.
 Data: < &#147;d&#245;z           > 80 93 64 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017AF56490C0, 16 bytes long.
 Data: <X&#147;d&#245;z           > 58 93 64 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017AF56488F0, 16 bytes long.
 Data: <0&#147;d&#245;z           > 30 93 64 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017AF5648670, 16 bytes long.
 Data: <`2d&#245;z           > 60 32 64 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017AF5643260, 40 bytes long.
 Data: <p&#134;d&#245;z   0&#252;4&#247;z   > 70 86 64 F5 7A 01 00 00 30 FC 34 F7 7A 01 00 00 
{275} normal block at 0x0000017AF5648C60, 16 bytes long.
 Data: < &#147;d&#245;z           > 10 93 64 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017AF56483A0, 16 bytes long.
 Data: <&#232;&#146;d&#245;z           > E8 92 64 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017AF5641E80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{272} normal block at 0x0000017AF5648BC0, 16 bytes long.
 Data: <&#192;&#146;d&#245;z           > C0 92 64 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017AF56492C0, 992 bytes long.
 Data: <&#192;&#139;d&#245;z     d&#245;z   > C0 8B 64 F5 7A 01 00 00 80 1E 64 F5 7A 01 00 00 
{107} normal block at 0x0000017AF5642480, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{106} normal block at 0x0000017AF563F940, 16 bytes long.
 Data: < 4d&#245;z           > 90 34 64 F5 7A 01 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x0000017AF5643490, 40 bytes long.
 Data: <@&#249;c&#245;z    $d&#245;z   > 40 F9 63 F5 7A 01 00 00 80 24 64 F5 7A 01 00 00 
{84} normal block at 0x0000017AF563F800, 16 bytes long.
 Data: < &#234;&#228; &#246;           > 80 EA E4 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000017AF563FC10, 16 bytes long.
 Data: <@&#233;&#228; &#246;           > 40 E9 E4 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000017AF5640520, 16 bytes long.
 Data: <&#248;W&#225; &#246;           > F8 57 E1 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000017AF56403E0, 16 bytes long.
 Data: <&#216;W&#225; &#246;           > D8 57 E1 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000017AF5640160, 16 bytes long.
 Data: <P &#225; &#246;           > 50 04 E1 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000017AF5640110, 16 bytes long.
 Data: <0 &#225; &#246;           > 30 04 E1 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000017AF56404D0, 16 bytes long.
 Data: <&#224; &#225; &#246;           > E0 02 E1 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000017AF56402A0, 16 bytes long.
 Data: <  &#225; &#246;           > 10 04 E1 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000017AF563FEE0, 16 bytes long.
 Data: <p &#225; &#246;           > 70 04 E1 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000017AF563FD00, 16 bytes long.
 Data: < &#192;&#223; &#246;           > 18 C0 DF 1C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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