Task 38603680

Name p38_A27_A18_r0_2-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND7909_0
Workunit 31557911
Created 11 Apr 2026, 0:28:36 UTC
Sent 11 Apr 2026, 0:28:41 UTC
Report deadline 16 Apr 2026, 0:28:41 UTC
Received 11 Apr 2026, 11:34:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609799
Run time 3 hours 38 min 42 sec
CPU time 3 hours 38 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,428.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 737.29 MB
Peak swap size 9.97 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:05:45 (12572): wrapper (7.9.26016): starting
10:05:45 (12572): 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
10:05:46 (12572): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:05:46 (12572): 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
13:34:17 (12572): C:/Windows/system32/cmd.exe exited; CPU time 13122.468750
13:34:17 (12572): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 186477423 bytes.
Dumping objects ->
{3835240} normal block at 0x000001865AB9DA50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001865AB9D9E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000018658DC5330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x0000018658DC5250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000018658DC52C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x000001865AB073B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x0000018658E1D6B0, 140 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) : {3835151} normal block at 0x0000018658DBDFB0, 8 bytes long.
 Data: <  &#215;X&#134;   > 00 00 D7 58 86 01 00 00 
{3834550} normal block at 0x0000018658E1CB50, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000018658DBDB00, 8 bytes long.
 Data: < &#218;&#218;X&#134;   > 20 DA DA 58 86 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000018658DB08D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000018658DB17A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000018658DC59D0, 16 bytes long.
 Data: <8j&#220;X&#134;           > 38 6A DC 58 86 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018658DC5D40, 16 bytes long.
 Data: < j&#220;X&#134;           > 10 6A DC 58 86 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018658DBFA70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000018658DC5F20, 16 bytes long.
 Data: <&#232;i&#220;X&#134;           > E8 69 DC 58 86 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018658DC5E30, 16 bytes long.
 Data: <&#192;i&#220;X&#134;           > C0 69 DC 58 86 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018658DC6240, 16 bytes long.
 Data: < i&#220;X&#134;           > 98 69 DC 58 86 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018658DC5CF0, 16 bytes long.
 Data: <pi&#220;X&#134;           > 70 69 DC 58 86 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018658DC54F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000018658DC5930, 16 bytes long.
 Data: < &#249;&#218;X&#134;           > 88 F9 DA 58 86 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018658DBF9B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000018658DC6100, 16 bytes long.
 Data: <`&#249;&#218;X&#134;           > 60 F9 DA 58 86 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018658DC58E0, 16 bytes long.
 Data: <8&#249;&#218;X&#134;           > 38 F9 DA 58 86 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018658DC5750, 16 bytes long.
 Data: < &#249;&#218;X&#134;           > 10 F9 DA 58 86 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018658DC5CA0, 16 bytes long.
 Data: <&#232;&#248;&#218;X&#134;           > E8 F8 DA 58 86 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018658DC5890, 16 bytes long.
 Data: <&#192;&#248;&#218;X&#134;           > C0 F8 DA 58 86 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018658DC5B10, 16 bytes long.
 Data: < &#248;&#218;X&#134;           > 98 F8 DA 58 86 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018658DBF590, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000018658DC5FC0, 16 bytes long.
 Data: <p&#248;&#218;X&#134;           > 70 F8 DA 58 86 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018658DAF870, 320 bytes long.
 Data: <&#192;_&#220;X&#134;    &#245;&#219;X&#134;   > C0 5F DC 58 86 01 00 00 90 F5 DB 58 86 01 00 00 
{278} normal block at 0x0000018658DC5980, 16 bytes long.
 Data: <Pi&#220;X&#134;           > 50 69 DC 58 86 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018658DC5840, 16 bytes long.
 Data: <(i&#220;X&#134;           > 28 69 DC 58 86 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018658DBFFB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000018658DC5BB0, 16 bytes long.
 Data: < i&#220;X&#134;           > 00 69 DC 58 86 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018658DBFD10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000018658DC64C0, 16 bytes long.
 Data: <Hh&#220;X&#134;           > 48 68 DC 58 86 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018658DC5C00, 16 bytes long.
 Data: < h&#220;X&#134;           > 20 68 DC 58 86 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018658DC66A0, 16 bytes long.
 Data: <&#248;g&#220;X&#134;           > F8 67 DC 58 86 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018658DC65B0, 16 bytes long.
 Data: <&#208;g&#220;X&#134;           > D0 67 DC 58 86 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018658DC6420, 16 bytes long.
 Data: <&#168;g&#220;X&#134;           > A8 67 DC 58 86 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018658DC6600, 16 bytes long.
 Data: < g&#220;X&#134;           > 80 67 DC 58 86 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018658DC61F0, 16 bytes long.
 Data: <&#160;S&#220;X&#134;           > A0 53 DC 58 86 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018658DC53A0, 40 bytes long.
 Data: <&#240;a&#220;X&#134;   &#176;s&#176;Z&#134;   > F0 61 DC 58 86 01 00 00 B0 73 B0 5A 86 01 00 00 
{264} normal block at 0x0000018658DC5D90, 16 bytes long.
 Data: <`g&#220;X&#134;           > 60 67 DC 58 86 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018658DC5ED0, 16 bytes long.
 Data: <8g&#220;X&#134;           > 38 67 DC 58 86 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018658DBFC50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000018658DC60B0, 16 bytes long.
 Data: < g&#220;X&#134;           > 10 67 DC 58 86 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018658DC6710, 992 bytes long.
 Data: <&#176;`&#220;X&#134;   P&#252;&#219;X&#134;   > B0 60 DC 58 86 01 00 00 50 FC DB 58 86 01 00 00 
{96} normal block at 0x0000018658DBF530, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000018658DBD0B0, 16 bytes long.
 Data: <p&#245;&#218;X&#134;           > 70 F5 DA 58 86 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000018658DAF570, 40 bytes long.
 Data: <&#176;&#208;&#219;X&#134;   0&#245;&#219;X&#134;   > B0 D0 DB 58 86 01 00 00 30 F5 DB 58 86 01 00 00 
{73} normal block at 0x0000018658DBDDD0, 16 bytes long.
 Data: < &#234;&#209; &#247;           > 80 EA D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000018658DBD5B0, 16 bytes long.
 Data: <@&#233;&#209; &#247;           > 40 E9 D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018658DBD970, 16 bytes long.
 Data: <&#248;W&#206; &#247;           > F8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018658DBD3D0, 16 bytes long.
 Data: <&#216;W&#206; &#247;           > D8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018658DBDF10, 16 bytes long.
 Data: <P &#206; &#247;           > 50 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018658DBDA10, 16 bytes long.
 Data: <0 &#206; &#247;           > 30 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018658DBDD80, 16 bytes long.
 Data: <&#224; &#206; &#247;           > E0 02 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018658DBDC40, 16 bytes long.
 Data: <  &#206; &#247;           > 10 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018658DBD560, 16 bytes long.
 Data: <p &#206; &#247;           > 70 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018658DBDC90, 16 bytes long.
 Data: < &#192;&#204; &#247;           > 18 C0 CC 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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