Task 38597973

Name p38_A05_A11_r0_4-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND0652_1
Workunit 31553121
Created 8 Apr 2026, 8:38:01 UTC
Sent 8 Apr 2026, 8:43:25 UTC
Report deadline 13 Apr 2026, 8:43:25 UTC
Received 12 Apr 2026, 0:59:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 575758
Run time 1 days 2 hours 5 min 10 sec
CPU time 21 hours 11 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,071.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 685.76 MB
Peak swap size 5.33 GB
Peak disk usage 4.13 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:16:31 (36600): wrapper (7.9.26016): starting
20:16:31 (36600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A11_0.pdb
QB_A05_A11_0.xml
QB_A05_A11.inpcrd
QB_A05_A11_input.yaml
QB_A05_A11.pdb
QB_A05_A11.prmtop
QB_A05_A11_sys.xml
run.bat
run.sh
20:16:39 (36600): Library/usr/bin/tar.exe exited; CPU time 0.125000
20:16:39 (36600): 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\10\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\10\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
02:56:42 (36600): C:/Windows/system32/cmd.exe exited; CPU time 76295.296875
02:56:42 (36600): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1916257061 bytes.
Dumping objects ->
{3835453} normal block at 0x0000023E4F0092D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835442} normal block at 0x0000023E4F0091F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835431} normal block at 0x0000023E4F009AB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835420} normal block at 0x0000023E4F0097A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835409} normal block at 0x0000023E4F008EE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835378} normal block at 0x0000023E50BAB720, 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) : {3835365} normal block at 0x0000023E4EFDD4E0, 8 bytes long.
 Data: <  &#251;N>   > 00 00 FB 4E 3E 02 00 00 
{3833975} normal block at 0x0000023E4EFDDB70, 8 bytes long.
 Data: < &#221;&#252;N>   > 10 DD FC 4E 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000023E4EFD1140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000023E4EFD24D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x0000023E4EFE66B0, 16 bytes long.
 Data: < m&#254;N>           > 18 6D FE 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000023E4EFE6390, 16 bytes long.
 Data: <&#240;l&#254;N>           > F0 6C FE 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000023E4EFE05D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x0000023E4EFE62A0, 16 bytes long.
 Data: <&#200;l&#254;N>           > C8 6C FE 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000023E4EFE6430, 16 bytes long.
 Data: <&#160;l&#254;N>           > A0 6C FE 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023E4EFE5E40, 16 bytes long.
 Data: <xl&#254;N>           > 78 6C FE 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023E4EFE6250, 16 bytes long.
 Data: <Pl&#254;N>           > 50 6C FE 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023E4EFE16C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x0000023E4EFE5D00, 16 bytes long.
 Data: <8-&#253;N>           > 38 2D FD 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023E4EFE0630, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x0000023E4EFE5F30, 16 bytes long.
 Data: < -&#253;N>           > 10 2D FD 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023E4EFE6200, 16 bytes long.
 Data: <&#232;,&#253;N>           > E8 2C FD 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023E4EFE5B20, 16 bytes long.
 Data: <&#192;,&#253;N>           > C0 2C FD 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023E4EFE6160, 16 bytes long.
 Data: < ,&#253;N>           > 98 2C FD 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023E4EFE65C0, 16 bytes long.
 Data: <p,&#253;N>           > 70 2C FD 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023E4EFE64D0, 16 bytes long.
 Data: <H,&#253;N>           > 48 2C FD 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023E4EFE01B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x0000023E4EFE5AD0, 16 bytes long.
 Data: < ,&#253;N>           > 20 2C FD 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023E4EFD2C20, 320 bytes long.
 Data: <&#208;Z&#254;N>   &#176; &#254;N>   > D0 5A FE 4E 3E 02 00 00 B0 01 FE 4E 3E 02 00 00 
{283} normal block at 0x0000023E4EFE6110, 16 bytes long.
 Data: <0l&#254;N>           > 30 6C FE 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023E4EFE5A30, 16 bytes long.
 Data: < l&#254;N>           > 08 6C FE 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023E4EFDF910, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x0000023E4EFE6480, 16 bytes long.
 Data: <&#224;k&#254;N>           > E0 6B FE 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023E4EFDFBB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x0000023E4EFE5A80, 16 bytes long.
 Data: <(k&#254;N>           > 28 6B FE 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023E4EFE60C0, 16 bytes long.
 Data: < k&#254;N>           > 00 6B FE 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023E4EFE6570, 16 bytes long.
 Data: <&#216;j&#254;N>           > D8 6A FE 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023E4EFE6070, 16 bytes long.
 Data: <&#176;j&#254;N>           > B0 6A FE 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023E4EFE6020, 16 bytes long.
 Data: < j&#254;N>           > 88 6A FE 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023E4EFE5FD0, 16 bytes long.
 Data: <`j&#254;N>           > 60 6A FE 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023E4EFE6520, 16 bytes long.
 Data: <` &#254;N>           > 60 12 FE 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023E4EFE1260, 40 bytes long.
 Data: < e&#254;N>    &#183;&#186;P>   > 20 65 FE 4E 3E 02 00 00 20 B7 BA 50 3E 02 00 00 
{269} normal block at 0x0000023E4EFE67F0, 16 bytes long.
 Data: <@j&#254;N>           > 40 6A FE 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023E4EFE5E90, 16 bytes long.
 Data: < j&#254;N>           > 18 6A FE 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023E4EFE0330, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x0000023E4EFE6980, 16 bytes long.
 Data: <&#240;i&#254;N>           > F0 69 FE 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023E4EFE69F0, 992 bytes long.
 Data: < i&#254;N>   0 &#254;N>   > 80 69 FE 4E 3E 02 00 00 30 03 FE 4E 3E 02 00 00 
{101} normal block at 0x0000023E4EFE03F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x0000023E4EFDD8A0, 16 bytes long.
 Data: <&#176; &#254;N>           > B0 13 FE 4E 3E 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000023E4EFE13B0, 40 bytes long.
 Data: <&#160;&#216;&#253;N>   &#240; &#254;N>   > A0 D8 FD 4E 3E 02 00 00 F0 03 FE 4E 3E 02 00 00 
{78} normal block at 0x0000023E4EFDDE40, 16 bytes long.
 Data: < &#234;&#217;&#213;&#247;           > 80 EA D9 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000023E4EFDD7B0, 16 bytes long.
 Data: <@&#233;&#217;&#213;&#247;           > 40 E9 D9 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000023E4EFDD620, 16 bytes long.
 Data: <&#248;W&#214;&#213;&#247;           > F8 57 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000023E4EFDDBC0, 16 bytes long.
 Data: <&#216;W&#214;&#213;&#247;           > D8 57 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000023E4EFDE020, 16 bytes long.
 Data: <P &#214;&#213;&#247;           > 50 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000023E4EFDE2F0, 16 bytes long.
 Data: <0 &#214;&#213;&#247;           > 30 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023E4EFDD850, 16 bytes long.
 Data: <&#224; &#214;&#213;&#247;           > E0 02 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023E4EFDDC60, 16 bytes long.
 Data: <  &#214;&#213;&#247;           > 10 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023E4EFDDFD0, 16 bytes long.
 Data: <p &#214;&#213;&#247;           > 70 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023E4EFDDB20, 16 bytes long.
 Data: < &#192;&#212;&#213;&#247;           > 18 C0 D4 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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