Task 38601367

Name p38_A21_A31_r0_4-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND0201_2
Workunit 31555531
Created 9 Apr 2026, 12:57:03 UTC
Sent 9 Apr 2026, 12:57:11 UTC
Report deadline 14 Apr 2026, 12:57:11 UTC
Received 9 Apr 2026, 17:36:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 520009
Run time 4 hours 36 min 4 sec
CPU time 4 hours 29 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,168.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 644.99 MB
Peak swap size 3.03 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>7.16.11</core_client_version>
<![CDATA[
<stderr_txt>
08:58:44 (234764): wrapper (7.9.26016): starting
08:58:44 (234764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A31_0.pdb
QB_A21_A31_0.xml
QB_A21_A31.inpcrd
QB_A21_A31_input.yaml
QB_A21_A31.pdb
QB_A21_A31.prmtop
QB_A21_A31_sys.xml
run.bat
run.sh
08:58:45 (234764): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:58:45 (234764): 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
13:34:40 (234764): C:/Windows/system32/cmd.exe exited; CPU time 16181.125000
13:34:40 (234764): 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: 261290329 bytes.
Dumping objects ->
{3835273} normal block at 0x0000014C4BD28860, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x0000014C4BD289B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x0000014C4BD28FD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835240} normal block at 0x0000014C4BD28EF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000014C4BD29190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835198} normal block at 0x0000014C4D918540, 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) : {3835185} normal block at 0x0000014C4BCF7560, 8 bytes long.
 Data: <  &#203;KL   > 00 00 CB 4B 4C 01 00 00 
{3833963} normal block at 0x0000014C4BCF7510, 8 bytes long.
 Data: < &#235;&#130;ML   > 00 EB 82 4D 4C 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000014C4BD062D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000014C4BCED5C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000014C4BD04070, 16 bytes long.
 Data: < `&#208;KL           > 98 60 D0 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000014C4BD041B0, 16 bytes long.
 Data: <p`&#208;KL           > 70 60 D0 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000014C4BCFC610, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000014C4BD04020, 16 bytes long.
 Data: <H`&#208;KL           > 48 60 D0 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014C4BD03FD0, 16 bytes long.
 Data: < `&#208;KL           > 20 60 D0 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000014C4BD03F30, 16 bytes long.
 Data: <&#248;_&#208;KL           > F8 5F D0 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014C4BD03E90, 16 bytes long.
 Data: <&#208;_&#208;KL           > D0 5F D0 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014C4BCFD6C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000014C4BD03F80, 16 bytes long.
 Data: <8&#232;&#207;KL           > 38 E8 CF 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014C4BCFC3D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000014C4BD04340, 16 bytes long.
 Data: < &#232;&#207;KL           > 10 E8 CF 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014C4BD03800, 16 bytes long.
 Data: <&#232;&#231;&#207;KL           > E8 E7 CF 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014C4BD03E40, 16 bytes long.
 Data: <&#192;&#231;&#207;KL           > C0 E7 CF 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014C4BD04660, 16 bytes long.
 Data: < &#231;&#207;KL           > 98 E7 CF 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014C4BD038F0, 16 bytes long.
 Data: <p&#231;&#207;KL           > 70 E7 CF 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014C4BD04570, 16 bytes long.
 Data: <H&#231;&#207;KL           > 48 E7 CF 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014C4BCFCDF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000014C4BD04250, 16 bytes long.
 Data: < &#231;&#207;KL           > 20 E7 CF 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014C4BCFE720, 320 bytes long.
 Data: <PB&#208;KL   &#240;&#205;&#207;KL   > 50 42 D0 4B 4C 01 00 00 F0 CD CF 4B 4C 01 00 00 
{277} normal block at 0x0000014C4BD04430, 16 bytes long.
 Data: <&#176;_&#208;KL           > B0 5F D0 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014C4BD03940, 16 bytes long.
 Data: < _&#208;KL           > 88 5F D0 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014C4BCFD090, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000014C4BD03DF0, 16 bytes long.
 Data: <`_&#208;KL           > 60 5F D0 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014C4BCFC910, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000014C4BD03D00, 16 bytes long.
 Data: <&#168;^&#208;KL           > A8 5E D0 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014C4BD04160, 16 bytes long.
 Data: < ^&#208;KL           > 80 5E D0 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014C4BD043E0, 16 bytes long.
 Data: <X^&#208;KL           > 58 5E D0 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014C4BD03CB0, 16 bytes long.
 Data: <0^&#208;KL           > 30 5E D0 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014C4BD04480, 16 bytes long.
 Data: < ^&#208;KL           > 08 5E D0 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014C4BD038A0, 16 bytes long.
 Data: <&#224;]&#208;KL           > E0 5D D0 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014C4BD03DA0, 16 bytes long.
 Data: <P&#214;&#207;KL           > 50 D6 CF 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014C4BCFD650, 40 bytes long.
 Data: <&#160;=&#208;KL   @&#133;&#145;ML   > A0 3D D0 4B 4C 01 00 00 40 85 91 4D 4C 01 00 00 
{263} normal block at 0x0000014C4BD04200, 16 bytes long.
 Data: <&#192;]&#208;KL           > C0 5D D0 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014C4BD03A80, 16 bytes long.
 Data: < ]&#208;KL           > 98 5D D0 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000014C4BCFCB50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000014C4BD03EE0, 16 bytes long.
 Data: <p]&#208;KL           > 70 5D D0 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000014C4BD05D70, 992 bytes long.
 Data: <&#224;>&#208;KL   P&#203;&#207;KL   > E0 3E D0 4B 4C 01 00 00 50 CB CF 4B 4C 01 00 00 
{95} normal block at 0x0000014C4BCFC9D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000014C4BCF8050, 16 bytes long.
 Data: <&#240;&#216;&#207;KL           > F0 D8 CF 4B 4C 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000014C4BCFD8F0, 40 bytes long.
 Data: <P &#207;KL   &#208;&#201;&#207;KL   > 50 80 CF 4B 4C 01 00 00 D0 C9 CF 4B 4C 01 00 00 
{72} normal block at 0x0000014C4BCF80A0, 16 bytes long.
 Data: < &#234;&#251;&#197;&#247;           > 80 EA FB C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000014C4BCF74C0, 16 bytes long.
 Data: <@&#233;&#251;&#197;&#247;           > 40 E9 FB C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000014C4BCF8230, 16 bytes long.
 Data: <&#248;W&#248;&#197;&#247;           > F8 57 F8 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000014C4BCF8370, 16 bytes long.
 Data: <&#216;W&#248;&#197;&#247;           > D8 57 F8 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014C4BCF8410, 16 bytes long.
 Data: <P &#248;&#197;&#247;           > 50 04 F8 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014C4BCF8140, 16 bytes long.
 Data: <0 &#248;&#197;&#247;           > 30 04 F8 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014C4BCF7D80, 16 bytes long.
 Data: <&#224; &#248;&#197;&#247;           > E0 02 F8 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014C4BCF7FB0, 16 bytes long.
 Data: <  &#248;&#197;&#247;           > 10 04 F8 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014C4BCF7E20, 16 bytes long.
 Data: <p &#248;&#197;&#247;           > 70 04 F8 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014C4BCF7C90, 16 bytes long.
 Data: < &#192;&#246;&#197;&#247;           > 18 C0 F6 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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