Task 38620272

Name MCL1_A26_A40_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND7527_0
Workunit 31571521
Created 19 Apr 2026, 7:20:31 UTC
Sent 19 Apr 2026, 7:20:45 UTC
Report deadline 24 Apr 2026, 7:20:45 UTC
Received 20 Apr 2026, 9:01:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651949
Run time 2 hours 48 min 52 sec
CPU time 2 hours 45 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,318.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 467.42 MB
Peak swap size 3.43 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:30:31 (15892): wrapper (7.9.26016): starting
00:30:31 (15892): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A40_0.pdb
QB_A26_A40_0.xml
QB_A26_A40.inpcrd
QB_A26_A40_input.yaml
QB_A26_A40.pdb
QB_A26_A40.prmtop
QB_A26_A40_sys.xml
run.bat
run.sh
00:30:32 (15892): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:30:32 (15892): 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
03:18:38 (15892): C:/Windows/system32/cmd.exe exited; CPU time 9939.578125
03:18:38 (15892): 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: 137811817 bytes.
Dumping objects ->
{3835231} normal block at 0x00000244C912E810, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x00000244C912EF10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x00000244C912EAB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x00000244C75C0810, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x00000244C75C0880, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x00000244C9177150, 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) : {3835143} normal block at 0x00000244C75B6940, 8 bytes long.
 Data: <  Y&#199;D   > 00 00 59 C7 44 02 00 00 
{3833938} normal block at 0x00000244C75B72A0, 8 bytes long.
 Data: <&#224;&#228;i&#199;D   > E0 E4 69 C7 44 02 00 00 
..\zip\boinc_zip.cpp(122) : {298} normal block at 0x00000244C75BBFD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000244C75A5B20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{282} normal block at 0x00000244C75C3A80, 16 bytes long.
 Data: < E\&#199;D           > 98 45 5C C7 44 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000244C75C3A30, 16 bytes long.
 Data: <pE\&#199;D           > 70 45 5C C7 44 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000244C75BC700, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{279} normal block at 0x00000244C75C39E0, 16 bytes long.
 Data: <HE\&#199;D           > 48 45 5C C7 44 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000244C75C3490, 16 bytes long.
 Data: < E\&#199;D           > 20 45 5C C7 44 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000244C75C3990, 16 bytes long.
 Data: <&#248;D\&#199;D           > F8 44 5C C7 44 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000244C75C4020, 16 bytes long.
 Data: <&#208;D\&#199;D           > D0 44 5C C7 44 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000244C75C0B90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{274} normal block at 0x00000244C75C34E0, 16 bytes long.
 Data: <&#184;ZZ&#199;D           > B8 5A 5A C7 44 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000244C75BCBE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{272} normal block at 0x00000244C75C3C10, 16 bytes long.
 Data: <&#144;ZZ&#199;D           > 90 5A 5A C7 44 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000244C75C3940, 16 bytes long.
 Data: <hZZ&#199;D           > 68 5A 5A C7 44 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000244C75C3440, 16 bytes long.
 Data: <@ZZ&#199;D           > 40 5A 5A C7 44 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000244C75C40C0, 16 bytes long.
 Data: < ZZ&#199;D           > 18 5A 5A C7 44 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000244C75C38F0, 16 bytes long.
 Data: <&#240;YZ&#199;D           > F0 59 5A C7 44 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000244C75C38A0, 16 bytes long.
 Data: <&#200;YZ&#199;D           > C8 59 5A C7 44 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000244C75BC6A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{264} normal block at 0x00000244C75C4200, 16 bytes long.
 Data: <&#160;YZ&#199;D           > A0 59 5A C7 44 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000244C75A59A0, 320 bytes long.
 Data: < B\&#199;D   &#160;&#198;[&#199;D   > 00 42 5C C7 44 02 00 00 A0 C6 5B C7 44 02 00 00 
{262} normal block at 0x00000244C75C3300, 16 bytes long.
 Data: <&#176;D\&#199;D           > B0 44 5C C7 44 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000244C75C3FD0, 16 bytes long.
 Data: < D\&#199;D           > 88 44 5C C7 44 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000244C75BC520, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{259} normal block at 0x00000244C75C37B0, 16 bytes long.
 Data: <`D\&#199;D           > 60 44 5C C7 44 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000244C75BCA60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{257} normal block at 0x00000244C75C3BC0, 16 bytes long.
 Data: <&#168;C\&#199;D           > A8 43 5C C7 44 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000244C75C32B0, 16 bytes long.
 Data: <&#128;C\&#199;D           > 80 43 5C C7 44 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000244C75C3580, 16 bytes long.
 Data: <XC\&#199;D           > 58 43 5C C7 44 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000244C75C3E90, 16 bytes long.
 Data: <0C\&#199;D           > 30 43 5C C7 44 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000244C75C4070, 16 bytes long.
 Data: < C\&#199;D           > 08 43 5C C7 44 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000244C75C3850, 16 bytes long.
 Data: <&#224;B\&#199;D           > E0 42 5C C7 44 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000244C75C3710, 16 bytes long.
 Data: <&#176; \&#199;D           > B0 0A 5C C7 44 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000244C75C0AB0, 40 bytes long.
 Data: < 7\&#199;D   Pq &#201;D   > 10 37 5C C7 44 02 00 00 50 71 17 C9 44 02 00 00 
{248} normal block at 0x00000244C75C3EE0, 16 bytes long.
 Data: <&#192;B\&#199;D           > C0 42 5C C7 44 02 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x00000244C75C36C0, 16 bytes long.
 Data: < B\&#199;D           > 98 42 5C C7 44 02 00 00 00 00 00 00 00 00 00 00 
{246} normal block at 0x00000244C75BD060, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{245} normal block at 0x00000244C75C3670, 16 bytes long.
 Data: <pB\&#199;D           > 70 42 5C C7 44 02 00 00 00 00 00 00 00 00 00 00 
{244} normal block at 0x00000244C75C4270, 992 bytes long.
 Data: <p6\&#199;D   `&#208;[&#199;D   > 70 36 5C C7 44 02 00 00 60 D0 5B C7 44 02 00 00 
{80} normal block at 0x00000244C75BC880, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{79} normal block at 0x00000244C75B6CB0, 16 bytes long.
 Data: <&#208;	\&#199;D           > D0 09 5C C7 44 02 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000244C75C09D0, 40 bytes long.
 Data: <&#176;l[&#199;D   &#128;&#200;[&#199;D   > B0 6C 5B C7 44 02 00 00 80 C8 5B C7 44 02 00 00 
{57} normal block at 0x00000244C75B6670, 16 bytes long.
 Data: <&#128;&#234;6f&#247;           > 80 EA 36 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000244C75B6A80, 16 bytes long.
 Data: <@&#233;6f&#247;           > 40 E9 36 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000244C75B68F0, 16 bytes long.
 Data: <&#248;W3f&#247;           > F8 57 33 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000244C75B7200, 16 bytes long.
 Data: <&#216;W3f&#247;           > D8 57 33 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000244C75B6E90, 16 bytes long.
 Data: <P 3f&#247;           > 50 04 33 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x00000244C75B6620, 16 bytes long.
 Data: <0 3f&#247;           > 30 04 33 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x00000244C75B6350, 16 bytes long.
 Data: <&#224; 3f&#247;           > E0 02 33 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{50} normal block at 0x00000244C75B6530, 16 bytes long.
 Data: <  3f&#247;           > 10 04 33 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{49} normal block at 0x00000244C75B71B0, 16 bytes long.
 Data: <p 3f&#247;           > 70 04 33 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{48} normal block at 0x00000244C75B6800, 16 bytes long.
 Data: < &#192;1f&#247;           > 18 C0 31 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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