Task 38598706

Name p38_A04_A03_r0_3-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND5223_8
Workunit 31553062
Created 8 Apr 2026, 11:25:04 UTC
Sent 8 Apr 2026, 11:25:23 UTC
Report deadline 13 Apr 2026, 11:25:23 UTC
Received 8 Apr 2026, 16:42:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556595
Run time 3 hours 23 min 31 sec
CPU time 3 hours 23 min 7 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 683.40 MB
Peak swap size 13.13 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:18:36 (19292): wrapper (7.9.26016): starting
08:18:36 (19292): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A03_0.pdb
QB_A04_A03_0.xml
QB_A04_A03.inpcrd
QB_A04_A03_input.yaml
QB_A04_A03.pdb
QB_A04_A03.prmtop
QB_A04_A03_sys.xml
run.bat
run.sh
08:18:37 (19292): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:18:37 (19292): 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\33\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\33\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
11:41:22 (19292): C:/Windows/system32/cmd.exe exited; CPU time 12187.828125
11:41:22 (19292): 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: 269365759 bytes.
Dumping objects ->
{3835538} normal block at 0x0000015068FA4970, 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 0x0000015068FA4A50, 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 0x0000015068FA4890, 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 0x0000015068FA47B0, 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 0x0000015068FA4D60, 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 0x000001506ADB7880, 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 0x000001506ADCE2E0, 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 0x0000015068F9DB90, 8 bytes long.
 Data: <  HiP   > 00 00 48 69 50 01 00 00 
{3834671} normal block at 0x000001506ADCE020, 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 0x0000015068F9CEC0, 8 bytes long.
 Data: <&#224;C&#225;jP   > E0 43 E1 6A 50 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000015068F90690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015068F91D90, 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 0x0000015068FA5EB0, 16 bytes long.
 Data: <&#168;f&#250;hP           > A8 66 FA 68 50 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015068FA62C0, 16 bytes long.
 Data: < f&#250;hP           > 80 66 FA 68 50 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015068FA0650, 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 0x0000015068FA6180, 16 bytes long.
 Data: <Xf&#250;hP           > 58 66 FA 68 50 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015068FA5B40, 16 bytes long.
 Data: <0f&#250;hP           > 30 66 FA 68 50 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015068FA5BE0, 16 bytes long.
 Data: < f&#250;hP           > 08 66 FA 68 50 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015068FA5DC0, 16 bytes long.
 Data: <&#224;e&#250;hP           > E0 65 FA 68 50 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015068FA4C10, 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 0x0000015068FA5780, 16 bytes long.
 Data: < &#251;&#248;hP           > 18 FB F8 68 50 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015068FA0B30, 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 0x0000015068FA56E0, 16 bytes long.
 Data: <&#240;&#250;&#248;hP           > F0 FA F8 68 50 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015068FA5690, 16 bytes long.
 Data: <&#200;&#250;&#248;hP           > C8 FA F8 68 50 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015068FA5640, 16 bytes long.
 Data: <&#160;&#250;&#248;hP           > A0 FA F8 68 50 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015068FA5460, 16 bytes long.
 Data: <x&#250;&#248;hP           > 78 FA F8 68 50 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015068FA6270, 16 bytes long.
 Data: <P&#250;&#248;hP           > 50 FA F8 68 50 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015068FA5C30, 16 bytes long.
 Data: <(&#250;&#248;hP           > 28 FA F8 68 50 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015068FA0770, 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 0x0000015068FA5E60, 16 bytes long.
 Data: < &#250;&#248;hP           > 00 FA F8 68 50 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015068F8FA00, 320 bytes long.
 Data: <`^&#250;hP   p &#250;hP   > 60 5E FA 68 50 01 00 00 70 07 FA 68 50 01 00 00 
{267} normal block at 0x0000015068FA5550, 16 bytes long.
 Data: <&#192;e&#250;hP           > C0 65 FA 68 50 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015068FA5410, 16 bytes long.
 Data: < e&#250;hP           > 98 65 FA 68 50 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015068FA1250, 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 0x0000015068FA5B90, 16 bytes long.
 Data: <pe&#250;hP           > 70 65 FA 68 50 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015068FA0FB0, 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 0x0000015068FA61D0, 16 bytes long.
 Data: <&#184;d&#250;hP           > B8 64 FA 68 50 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015068FA5D70, 16 bytes long.
 Data: < d&#250;hP           > 90 64 FA 68 50 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015068FA6310, 16 bytes long.
 Data: <hd&#250;hP           > 68 64 FA 68 50 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015068FA55F0, 16 bytes long.
 Data: <@d&#250;hP           > 40 64 FA 68 50 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015068FA5500, 16 bytes long.
 Data: < d&#250;hP           > 18 64 FA 68 50 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015068FA6220, 16 bytes long.
 Data: <&#240;c&#250;hP           > F0 63 FA 68 50 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000015068FA6130, 16 bytes long.
 Data: < I&#250;hP           > 00 49 FA 68 50 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000015068FA4900, 40 bytes long.
 Data: <0a&#250;hP    x&#219;jP   > 30 61 FA 68 50 01 00 00 80 78 DB 6A 50 01 00 00 
{253} normal block at 0x0000015068FA5E10, 16 bytes long.
 Data: <&#208;c&#250;hP           > D0 63 FA 68 50 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000015068FA60E0, 16 bytes long.
 Data: <&#168;c&#250;hP           > A8 63 FA 68 50 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000015068FA11F0, 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 0x0000015068FA55A0, 16 bytes long.
 Data: < c&#250;hP           > 80 63 FA 68 50 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000015068FA6380, 992 bytes long.
 Data: <&#160;U&#250;hP   &#240; &#250;hP   > A0 55 FA 68 50 01 00 00 F0 11 FA 68 50 01 00 00 
{85} normal block at 0x0000015068FA0710, 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 0x0000015068F9CE70, 16 bytes long.
 Data: < &#199;&#248;hP           > 00 C7 F8 68 50 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000015068F8C700, 40 bytes long.
 Data: <p&#206;&#249;hP     &#250;hP   > 70 CE F9 68 50 01 00 00 10 07 FA 68 50 01 00 00 
{62} normal block at 0x0000015068F9D190, 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 0x0000015068F9D370, 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 0x0000015068F9D500, 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 0x0000015068F9DD20, 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 0x0000015068F9CFB0, 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 0x0000015068F9D6E0, 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 0x0000015068F9DC80, 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 0x0000015068F9D050, 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 0x0000015068F9DC30, 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 0x0000015068F9D690, 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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