Task 38624765

Name PTP1B_A14_A17_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-0-6-RND0922_0
Workunit 31575112
Created 23 Apr 2026, 8:33:02 UTC
Sent 23 Apr 2026, 8:33:08 UTC
Report deadline 28 Apr 2026, 8:33:08 UTC
Received 23 Apr 2026, 10:28:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609285
Run time 1 hours 54 min 30 sec
CPU time 1 hours 53 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 111,639.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 632.25 MB
Peak swap size 13.12 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:33:50 (4384): wrapper (7.9.26016): starting
01:33:50 (4384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A17_0.pdb
QB_A14_A17_0.xml
QB_A14_A17.inpcrd
QB_A14_A17_input.yaml
QB_A14_A17.pdb
QB_A14_A17.prmtop
QB_A14_A17_sys.xml
run.bat
run.sh
01:33:51 (4384): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:33:51 (4384): 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\1\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\1\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
03:27:41 (4384): C:/Windows/system32/cmd.exe exited; CPU time 6795.562500
03:27:41 (4384): 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: 115425857 bytes.
Dumping objects ->
{3835200} normal block at 0x00000271CC1D5480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x00000271CC1D5330, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x00000271CC1D52C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835167} normal block at 0x00000271CC1D5020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835156} normal block at 0x00000271CC1D4ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835125} normal block at 0x00000271CDF268A0, 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) : {3835112} normal block at 0x00000271CC1CE100, 8 bytes long.
 Data: <   &#204;q   > 00 00 16 CC 71 02 00 00 
{3833961} normal block at 0x00000271CC1CDDE0, 8 bytes long.
 Data: <@G&#248;&#205;q   > 40 47 F8 CD 71 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000271CC1C14E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000271CC1C1F50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000271CC1D60B0, 16 bytes long.
 Data: <Xm &#204;q           > 58 6D 1D CC 71 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000271CC1D65B0, 16 bytes long.
 Data: <0m &#204;q           > 30 6D 1D CC 71 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000271CC1CFE80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000271CC1D6330, 16 bytes long.
 Data: < m &#204;q           > 08 6D 1D CC 71 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000271CC1D63D0, 16 bytes long.
 Data: <&#224;l &#204;q           > E0 6C 1D CC 71 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000271CC1D6010, 16 bytes long.
 Data: <&#184;l &#204;q           > B8 6C 1D CC 71 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000271CC1D6790, 16 bytes long.
 Data: < l &#204;q           > 90 6C 1D CC 71 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000271CC1D4F40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000271CC1D5C00, 16 bytes long.
 Data: <h  &#204;q           > 68 08 1C CC 71 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000271CC1D02A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000271CC1D66F0, 16 bytes long.
 Data: <@  &#204;q           > 40 08 1C CC 71 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000271CC1D5ED0, 16 bytes long.
 Data: <   &#204;q           > 18 08 1C CC 71 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000271CC1D6380, 16 bytes long.
 Data: <&#240;  &#204;q           > F0 07 1C CC 71 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000271CC1D5DE0, 16 bytes long.
 Data: <&#200;  &#204;q           > C8 07 1C CC 71 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000271CC1D5E30, 16 bytes long.
 Data: <&#160;  &#204;q           > A0 07 1C CC 71 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000271CC1D6100, 16 bytes long.
 Data: <x  &#204;q           > 78 07 1C CC 71 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000271CC1CFCA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000271CC1D6510, 16 bytes long.
 Data: <P  &#204;q           > 50 07 1C CC 71 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000271CC1C0750, 320 bytes long.
 Data: < e &#204;q   &#160;&#252; &#204;q   > 10 65 1D CC 71 02 00 00 A0 FC 1C CC 71 02 00 00 
{276} normal block at 0x00000271CC1D5E80, 16 bytes long.
 Data: <pl &#204;q           > 70 6C 1D CC 71 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000271CC1D5A70, 16 bytes long.
 Data: <Hl &#204;q           > 48 6C 1D CC 71 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000271CC1D0120, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000271CC1D64C0, 16 bytes long.
 Data: < l &#204;q           > 20 6C 1D CC 71 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000271CC1CFBE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000271CC1D69C0, 16 bytes long.
 Data: <hk &#204;q           > 68 6B 1D CC 71 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000271CC1D6420, 16 bytes long.
 Data: <@k &#204;q           > 40 6B 1D CC 71 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000271CC1D5FC0, 16 bytes long.
 Data: < k &#204;q           > 18 6B 1D CC 71 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000271CC1D66A0, 16 bytes long.
 Data: <&#240;j &#204;q           > F0 6A 1D CC 71 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000271CC1D5CF0, 16 bytes long.
 Data: <&#200;j &#204;q           > C8 6A 1D CC 71 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000271CC1D62E0, 16 bytes long.
 Data: <&#160;j &#204;q           > A0 6A 1D CC 71 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000271CC1D6290, 16 bytes long.
 Data: <&#240;T &#204;q           > F0 54 1D CC 71 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000271CC1D54F0, 40 bytes long.
 Data: < b &#204;q   &#160;h&#242;&#205;q   > 90 62 1D CC 71 02 00 00 A0 68 F2 CD 71 02 00 00 
{262} normal block at 0x00000271CC1D6060, 16 bytes long.
 Data: < j &#204;q           > 80 6A 1D CC 71 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000271CC1D6970, 16 bytes long.
 Data: <Xj &#204;q           > 58 6A 1D CC 71 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000271CC1D00C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000271CC1D6560, 16 bytes long.
 Data: <0j &#204;q           > 30 6A 1D CC 71 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000271CC1D6A30, 992 bytes long.
 Data: <`e &#204;q   &#192;  &#204;q   > 60 65 1D CC 71 02 00 00 C0 00 1D CC 71 02 00 00 
{94} normal block at 0x00000271CC1CF8E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000271CC1CDD90, 16 bytes long.
 Data: <&#240;&#220; &#204;q           > F0 DC 1B CC 71 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000271CC1BDCF0, 40 bytes long.
 Data: < &#221; &#204;q   &#224;&#248; &#204;q   > 90 DD 1C CC 71 02 00 00 E0 F8 1C CC 71 02 00 00 
{71} normal block at 0x00000271CC1CD610, 16 bytes long.
 Data: < &#234;&#149;&#235;&#247;           > 80 EA 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000271CC1CDFC0, 16 bytes long.
 Data: <@&#233;&#149;&#235;&#247;           > 40 E9 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000271CC1CE060, 16 bytes long.
 Data: <&#248;W&#146;&#235;&#247;           > F8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000271CC1CD7F0, 16 bytes long.
 Data: <&#216;W&#146;&#235;&#247;           > D8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000271CC1CE150, 16 bytes long.
 Data: <P &#146;&#235;&#247;           > 50 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000271CC1CD520, 16 bytes long.
 Data: <0 &#146;&#235;&#247;           > 30 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000271CC1CD480, 16 bytes long.
 Data: <&#224; &#146;&#235;&#247;           > E0 02 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000271CC1CD430, 16 bytes long.
 Data: <  &#146;&#235;&#247;           > 10 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000271CC1CD6B0, 16 bytes long.
 Data: <p &#146;&#235;&#247;           > 70 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000271CC1CD4D0, 16 bytes long.
 Data: < &#192; &#235;&#247;           > 18 C0 90 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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