Task 38602138

Name p38_A27_A15_r0_4-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND0119_1
Workunit 31556415
Created 9 Apr 2026, 21:48:31 UTC
Sent 9 Apr 2026, 21:48:39 UTC
Report deadline 14 Apr 2026, 21:48:39 UTC
Received 10 Apr 2026, 3:57:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648402
Run time 4 hours 57 min 40 sec
CPU time 4 hours 45 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,674.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 694.88 MB
Peak swap size 3.92 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:00:30 (71116): wrapper (7.9.26016): starting
19:00:30 (71116): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A15_0.pdb
QB_A27_A15_0.xml
QB_A27_A15.inpcrd
QB_A27_A15_input.yaml
QB_A27_A15.pdb
QB_A27_A15.prmtop
QB_A27_A15_sys.xml
run.bat
run.sh
19:00:32 (71116): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:00:32 (71116): 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
23:57:07 (71116): C:/Windows/system32/cmd.exe exited; CPU time 17157.421875
23:57:07 (71116): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 385769533 bytes.
Dumping objects ->
{3835608} normal block at 0x000001246B11B1F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835597} normal block at 0x000001246B0F5F60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835586} normal block at 0x000001246B0F5940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835575} normal block at 0x000001246B0F59B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835564} normal block at 0x000001246B0F58D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835533} normal block at 0x000001246CC76970, 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) : {3835520} normal block at 0x000001246B0EE4E0, 8 bytes long.
 Data: <  Ck$   > 00 00 43 6B 24 01 00 00 
{3833969} normal block at 0x000001246B0EE300, 8 bytes long.
 Data: <`U&#208;l$   > 60 55 D0 6C 24 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001246B0E1440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001246B0E2C60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001246B0F6510, 16 bytes long.
 Data: <Xw k$           > 58 77 0F 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001246B0F73C0, 16 bytes long.
 Data: <0w k$           > 30 77 0F 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001246B0F0860, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001246B0F7370, 16 bytes long.
 Data: < w k$           > 08 77 0F 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001246B0F7320, 16 bytes long.
 Data: <&#224;v k$           > E0 76 0F 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001246B0F72D0, 16 bytes long.
 Data: <&#184;v k$           > B8 76 0F 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001246B0F6F10, 16 bytes long.
 Data: < v k$           > 90 76 0F 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001246B0F5EF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001246B0F6D30, 16 bytes long.
 Data: <H  k$           > 48 0F 0E 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001246B0F0380, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001246B0F68D0, 16 bytes long.
 Data: <   k$           > 20 0F 0E 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001246B0F7230, 16 bytes long.
 Data: <&#248;  k$           > F8 0E 0E 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001246B0F6470, 16 bytes long.
 Data: <&#208;  k$           > D0 0E 0E 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001246B0F6560, 16 bytes long.
 Data: <&#168;  k$           > A8 0E 0E 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001246B0F6EC0, 16 bytes long.
 Data: <   k$           > 80 0E 0E 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001246B0F6A10, 16 bytes long.
 Data: <X  k$           > 58 0E 0E 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001246B0F01A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001246B0F64C0, 16 bytes long.
 Data: <0  k$           > 30 0E 0E 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001246B0E0E30, 320 bytes long.
 Data: <&#192;d k$   &#160;  k$   > C0 64 0F 6B 24 01 00 00 A0 01 0F 6B 24 01 00 00 
{280} normal block at 0x000001246B0F6C40, 16 bytes long.
 Data: <pv k$           > 70 76 0F 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001246B0F71E0, 16 bytes long.
 Data: <Hv k$           > 48 76 0F 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001246B0F0980, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001246B0F6830, 16 bytes long.
 Data: < v k$           > 20 76 0F 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001246B0F0320, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001246B0F69C0, 16 bytes long.
 Data: <hu k$           > 68 75 0F 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001246B0F6970, 16 bytes long.
 Data: <@u k$           > 40 75 0F 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001246B0F6880, 16 bytes long.
 Data: < u k$           > 18 75 0F 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001246B0F6E70, 16 bytes long.
 Data: <&#240;t k$           > F0 74 0F 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001246B0F6CE0, 16 bytes long.
 Data: <&#200;t k$           > C8 74 0F 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001246B0F6AB0, 16 bytes long.
 Data: <&#160;t k$           > A0 74 0F 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001246B0F7140, 16 bytes long.
 Data: <&#224;[ k$           > E0 5B 0F 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001246B0F5BE0, 40 bytes long.
 Data: <@q k$   pi&#199;l$   > 40 71 0F 6B 24 01 00 00 70 69 C7 6C 24 01 00 00 
{266} normal block at 0x000001246B0F70F0, 16 bytes long.
 Data: < t k$           > 80 74 0F 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001246B0F6BA0, 16 bytes long.
 Data: <Xt k$           > 58 74 0F 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001246B0F0D40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001246B0F70A0, 16 bytes long.
 Data: <0t k$           > 30 74 0F 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001246B0F7430, 992 bytes long.
 Data: <&#160;p k$   @  k$   > A0 70 0F 6B 24 01 00 00 40 0D 0F 6B 24 01 00 00 
{98} normal block at 0x000001246B0F0800, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001246B0EE670, 16 bytes long.
 Data: < &#244; k$           > 80 F4 0D 6B 24 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001246B0DF480, 40 bytes long.
 Data: <p&#230; k$      k$   > 70 E6 0E 6B 24 01 00 00 00 08 0F 6B 24 01 00 00 
{75} normal block at 0x000001246B0EDFE0, 16 bytes long.
 Data: < &#234;&#210; &#247;           > 80 EA D2 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001246B0EE800, 16 bytes long.
 Data: <@&#233;&#210; &#247;           > 40 E9 D2 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001246B0EE580, 16 bytes long.
 Data: <&#248;W&#207; &#247;           > F8 57 CF 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001246B0EEB70, 16 bytes long.
 Data: <&#216;W&#207; &#247;           > D8 57 CF 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001246B0EE1C0, 16 bytes long.
 Data: <P &#207; &#247;           > 50 04 CF 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001246B0EE990, 16 bytes long.
 Data: <0 &#207; &#247;           > 30 04 CF 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001246B0EDEF0, 16 bytes long.
 Data: <&#224; &#207; &#247;           > E0 02 CF 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001246B0EE490, 16 bytes long.
 Data: <  &#207; &#247;           > 10 04 CF 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001246B0EE350, 16 bytes long.
 Data: <p &#207; &#247;           > 70 04 CF 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001246B0EE260, 16 bytes long.
 Data: < &#192;&#205; &#247;           > 18 C0 CD 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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